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Asskdkfk

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注册: 2022-02-22
专业: 光谱分析

[求助] 求Tb/Cu-BTC的CIF文件已有1人参与

Tb/Cu-BTC为Tb3＋和Cu2+，均苯三甲酸合成，求助CIF文件，万分感谢，可联系1952192905@qq.com

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1楼2023-05-15 11:13:56

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1吾1

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同求

发自小木虫IOS客户端

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2楼2023-11-17 23:09:17

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

wangyikeco

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newbie

应助: 84 (初中生)
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帖子: 526
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注册: 2021-03-03
性别: GG
专业: 凝聚态物性 II ：电子结构

【答案】应助回帖

data_Cu-BTC

_audit_creation_method RASPA-1.0
_audit_creation_date 2011-3-8
_audit_author_name 'David Dubbeldam'

_citation_author_name       'S.S.Y. Chui, S.M.F. Lo, J.P.H. Charmant, A.G. Orpen, I.D. Williams'
_citation_title             'A chemically functionalizable nanoporous material [Cu-3(TMA)(2)(H2O)(3)](n)'
_citation_journal_abbrev    'Science'
_citation_journal_volume    283
_citation_journal_number    5405
_citation_page_first       1148
_citation_page_last       1150
_citation_year             1999

_cell_length_a 26.343
_cell_length_b 26.343
_cell_length_c 26.343
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume    18280.8

_symmetry_cell_setting       cubic
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M  'F m -3 m'
_symmetry_Int_Tables_number    225

loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,z'
'-x,y,-z'
'x,-y,-z'
'z,x,y'
'z,-x,-y'
'-z,-x,y'
'-z,x,-y'
'y,z,x'
'-y,z,-x'
'y,-z,-x'
'-y,-z,x'
'y,x,-z'
'-y,-x,-z'
'y,-x,z'
'-y,x,z'
'x,z,-y'
'-x,z,y'
'-x,-z,-y'
'x,-z,y'
'z,y,-x'
'z,-y,x'
'-z,y,x'
'-z,-y,-x'
'-x,-y,-z'
'x,y,-z'
'x,-y,z'
'-x,y,z'
'-z,-x,-y'
'-z,x,y'
'z,x,-y'
'z,-x,y'
'-y,-z,-x'
'y,-z,x'
'-y,z,x'
'y,z,-x'
'-y,-x,z'
'y,x,z'
'-y,x,-z'
'y,-x,-z'
'-x,-z,y'
'x,-z,-y'
'x,z,y'
'-x,z,-y'
'-z,-y,x'
'-z,y,-x'
'z,-y,-x'
'z,y,x'
'x,y+1/2,z+1/2'
'-x,-y+1/2,z+1/2'
'-x,y+1/2,-z+1/2'
'x,-y+1/2,-z+1/2'
'z,x+1/2,y+1/2'
'z,-x+1/2,-y+1/2'
'-z,-x+1/2,y+1/2'
'-z,x+1/2,-y+1/2'
'y,z+1/2,x+1/2'
'-y,z+1/2,-x+1/2'
'y,-z+1/2,-x+1/2'
'-y,-z+1/2,x+1/2'
'y,x+1/2,-z+1/2'
'-y,-x+1/2,-z+1/2'
'y,-x+1/2,z+1/2'
'-y,x+1/2,z+1/2'
'x,z+1/2,-y+1/2'
'-x,z+1/2,y+1/2'
'-x,-z+1/2,-y+1/2'
'x,-z+1/2,y+1/2'
'z,y+1/2,-x+1/2'
'z,-y+1/2,x+1/2'
'-z,y+1/2,x+1/2'
'-z,-y+1/2,-x+1/2'
'-x,-y+1/2,-z+1/2'
'x,y+1/2,-z+1/2'
'x,-y+1/2,z+1/2'
'-x,y+1/2,z+1/2'
'-z,-x+1/2,-y+1/2'
'-z,x+1/2,y+1/2'
'z,x+1/2,-y+1/2'
'z,-x+1/2,y+1/2'
'-y,-z+1/2,-x+1/2'
'y,-z+1/2,x+1/2'
'-y,z+1/2,x+1/2'
'y,z+1/2,-x+1/2'
'-y,-x+1/2,z+1/2'
'y,x+1/2,z+1/2'
'-y,x+1/2,-z+1/2'
'y,-x+1/2,-z+1/2'
'-x,-z+1/2,y+1/2'
'x,-z+1/2,-y+1/2'
'x,z+1/2,y+1/2'
'-x,z+1/2,-y+1/2'
'-z,-y+1/2,x+1/2'
'-z,y+1/2,-x+1/2'
'z,-y+1/2,-x+1/2'
'z,y+1/2,x+1/2'
'x+1/2,y,z+1/2'
'-x+1/2,-y,z+1/2'
'-x+1/2,y,-z+1/2'
'x+1/2,-y,-z+1/2'
'z+1/2,x,y+1/2'
'z+1/2,-x,-y+1/2'
'-z+1/2,-x,y+1/2'
'-z+1/2,x,-y+1/2'
'y+1/2,z,x+1/2'
'-y+1/2,z,-x+1/2'
'y+1/2,-z,-x+1/2'
'-y+1/2,-z,x+1/2'
'y+1/2,x,-z+1/2'
'-y+1/2,-x,-z+1/2'
'y+1/2,-x,z+1/2'
'-y+1/2,x,z+1/2'
'x+1/2,z,-y+1/2'
'-x+1/2,z,y+1/2'
'-x+1/2,-z,-y+1/2'
'x+1/2,-z,y+1/2'
'z+1/2,y,-x+1/2'
'z+1/2,-y,x+1/2'
'-z+1/2,y,x+1/2'
'-z+1/2,-y,-x+1/2'
'-x+1/2,-y,-z+1/2'
'x+1/2,y,-z+1/2'
'x+1/2,-y,z+1/2'
'-x+1/2,y,z+1/2'
'-z+1/2,-x,-y+1/2'
'-z+1/2,x,y+1/2'
'z+1/2,x,-y+1/2'
'z+1/2,-x,y+1/2'
'-y+1/2,-z,-x+1/2'
'y+1/2,-z,x+1/2'
'-y+1/2,z,x+1/2'
'y+1/2,z,-x+1/2'
'-y+1/2,-x,z+1/2'
'y+1/2,x,z+1/2'
'-y+1/2,x,-z+1/2'
'y+1/2,-x,-z+1/2'
'-x+1/2,-z,y+1/2'
'x+1/2,-z,-y+1/2'
'x+1/2,z,y+1/2'
'-x+1/2,z,-y+1/2'
'-z+1/2,-y,x+1/2'
'-z+1/2,y,-x+1/2'
'z+1/2,-y,-x+1/2'
'z+1/2,y,x+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,-y+1/2,z'
'-x+1/2,y+1/2,-z'
'x+1/2,-y+1/2,-z'
'z+1/2,x+1/2,y'
'z+1/2,-x+1/2,-y'
'-z+1/2,-x+1/2,y'
'-z+1/2,x+1/2,-y'
'y+1/2,z+1/2,x'
'-y+1/2,z+1/2,-x'
'y+1/2,-z+1/2,-x'
'-y+1/2,-z+1/2,x'
'y+1/2,x+1/2,-z'
'-y+1/2,-x+1/2,-z'
'y+1/2,-x+1/2,z'
'-y+1/2,x+1/2,z'
'x+1/2,z+1/2,-y'
'-x+1/2,z+1/2,y'
'-x+1/2,-z+1/2,-y'
'x+1/2,-z+1/2,y'
'z+1/2,y+1/2,-x'
'z+1/2,-y+1/2,x'
'-z+1/2,y+1/2,x'
'-z+1/2,-y+1/2,-x'
'-x+1/2,-y+1/2,-z'
'x+1/2,y+1/2,-z'
'x+1/2,-y+1/2,z'
'-x+1/2,y+1/2,z'
'-z+1/2,-x+1/2,-y'
'-z+1/2,x+1/2,y'
'z+1/2,x+1/2,-y'
'z+1/2,-x+1/2,y'
'-y+1/2,-z+1/2,-x'
'y+1/2,-z+1/2,x'
'-y+1/2,z+1/2,x'
'y+1/2,z+1/2,-x'
'-y+1/2,-x+1/2,z'
'y+1/2,x+1/2,z'
'-y+1/2,x+1/2,-z'
'y+1/2,-x+1/2,-z'
'-x+1/2,-z+1/2,y'
'x+1/2,-z+1/2,-y'
'x+1/2,z+1/2,y'
'-x+1/2,z+1/2,-y'
'-z+1/2,-y+1/2,x'
'-z+1/2,y+1/2,-x'
'z+1/2,-y+1/2,-x'
'z+1/2,y+1/2,x'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_charge
Cu1  Cu    0.2853    0.2853    0          1.248
O1 O    0.3166    0.2431    0.9478    -0.624
C1 C    0.2968    0.2032    0.9313    0.494
C2 C    0.322    0.178    0.887    0.130
C3 C    0.3655    0.1994    0.8655    -0.156
H1 H    0.3802    0.228    0.8802    0.156

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3楼2023-11-17 23:34:22

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

wangyikeco

木虫 (正式写手)

newbie

应助: 84 (初中生)
金币: 6659
帖子: 526
在线: 107.3小时
虫号: 25598800
注册: 2021-03-03
性别: GG
专业: 凝聚态物性 II ：电子结构

【答案】应助回帖

#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1

_chemical_name_common                '0.25(C108 H60 O84 Tb12)'
_cell_length_a                      10.2107(2)
_cell_length_b                      10.2107(2)
_cell_length_c                      43.1372(13)
_cell_angle_alpha                   90.000000
_cell_angle_beta                      90.000000
_cell_angle_gamma                   90.000000
_cell_volume                         4497.415183
_space_group_name_H-M_alt             'P 43 2 2'
_space_group_IT_number                95

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
'-x, y, -z'
'x, -y, -z+1/2'
'y, x, -z+1/4'
'-y, -x, -z+3/4'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Tb1       1.0    0.16230(5) 0.87350(5) 0.04065(2)  Uani  0.011767 Tb
Tb2       1.0    0.14853(6) 1.14853(6) 0.125000 Uani  0.019133 Tb
O1       1.0    0.1258(17) 1.0930(13) 0.0494(4) Uani  0.069667 O
O2       1.0    0.0795(13) 1.2542(13) 0.0803(2) Uani  0.038000 O
O3       1.0    0.333(2)    1.062(2)    0.1062(5) Uani  0.114333 O
O4       1.0    0.3474(13) 0.9452(15) 0.0633(4) Uani  0.057667 O
O5       1.0    0.1033(13) 0.9334(10) 0.1065(2) Uani  0.032667 O
O6       1.0    0.1439(11) 0.7404(10) 0.0848(2) Uani  0.031000 O
O7       1.0    0.0812(13) 0.6866(11) 0.0178(2) Uani  0.040000 O
O8       1.0    0.2194(13) 0.9406(13)  -0.0079(2) Uani  0.040000 O
O9       1.0 -0.0583(14) 0.9126(17) 0.0370(4) Uani  0.073000 O
O10       1.0    0.3114(14) 1.3114(14) 0.125001 Uani  0.130000 O
H10A    0.5000  0.343615    1.350430    0.139770 Uiso  0.196000 H
H10B    0.5000  0.349925    1.344660    0.110290 Uiso  0.196000 H
O11       1.0    0.3427(13) 0.7267(13) 0.0290(4) Uani  0.056667 O
H11A    1.0    0.421201    0.743649    0.028430 Uiso  0.085000 H
H11B    1.0    0.340011    0.648479    0.024790 Uiso  0.085000 H
C1       1.0    0.0865(16) 1.2049(16) 0.0546(4) Uani  0.032333 C
C2       1.0    0.0438(15) 1.2838(13) 0.0263(4) Uani  0.025000 C
C3       1.0    0.000000    1.219(2)    0.000000 Uani  0.027000 C
H3       1.0    0.000003    1.128196 -0.000001 Uiso  0.032000 H
C4       1.0    0.0448(15) 1.4166(13) 0.0261(4) Uani  0.022667 C
H4       1.0    0.075517    1.461814    0.043305 Uiso  0.027000 H
C5       1.0    0.000000    1.4871(17) 0.000000 Uani  0.019333 C
C6       1.0    0.393(2)    1.018(3)    0.0830(5) Uani  0.071333 C
C7       1.0    0.1070(13) 0.8085(13) 0.1081(4) Uani  0.020667 C
C8       1.0    0.0648(15) 0.7410(14) 0.1369(4) Uani  0.024333 C
C9       1.0    0.0623(15) 0.6078(14) 0.1375(4) Uani  0.026333 C
H9       1.0    0.090145    0.559696    0.120422 Uiso  0.032000 H
C10       1.0    0.018(2)    0.5455(17) 0.1636(4) Uani  0.040000 C
C11       1.0    0.0230(14) 0.8097(13) 0.1623(4) Uani  0.023667 C
H11       1.0    0.022141    0.900650    0.161314 Uiso  0.028000 H
C12       1.0    0.000000    0.632(2)    0.000000 Uani  0.033667 C
C13       1.0    0.1708(13) 0.9370(14)  -0.0338(4) Uani  0.022333 C
C14       1.0    0.2500(13) 0.9821(13)  -0.0609(4) Uani  0.019667 C
C15       1.0    0.3849(15) 0.9806(15)  -0.0593(4) Uani  0.027000 C
H15       1.0    0.428390    0.955996 -0.041315 Uiso  0.033000 H

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Tb1    0.01150  0.01340  0.01040 -0.00160 -0.00190  0.00060
Tb2    0.02170  0.02170  0.01400 -0.00810 -0.00120  0.00120
O1    0.09700  0.04200  0.07000  0.03100  0.00700  0.02000
O2    0.04000  0.04700  0.02700  0.00200 -0.00800  0.01200
O3    0.08400  0.15400  0.10500  0.00400  0.00600 -0.06600
O4    0.03100  0.09900  0.04300 -0.00700  0.00200 -0.04100
O5    0.05300  0.01600  0.02900  0.00300  0.01400  0.00700
O6    0.04800  0.03000  0.01500  0.00500  0.01100  0.00000
O7    0.06800  0.02300  0.02900 -0.01500 -0.01800  0.00200
O8    0.05900  0.03800  0.02300 -0.00600  0.00900  0.00600
O9    0.04700  0.09800  0.07400  0.02300 -0.00100 -0.03100
O10    0.08500  0.08500  0.22000 -0.05900 -0.10200  0.10200
O11    0.02900  0.04300  0.09800  0.01900  0.01700 -0.02500
C1    0.02900  0.03700  0.03100  0.00300  0.00400  0.00100
C2    0.03500  0.02200  0.01800  0.00500  0.00500  0.00700
C3    0.03400  0.01900  0.02800  0.00000  0.00500  0.00000
C4    0.03400  0.01600  0.01800 -0.00500 -0.00500 -0.00400
C5    0.02900  0.00700  0.02200  0.00000  0.00100  0.00000
C6    0.05700  0.09500  0.06200 -0.00300  0.00400 -0.03300
C7    0.02100  0.02300  0.01800  0.00200  0.00700  0.00400
C8    0.03600  0.02200  0.01500 -0.00200 -0.00500  0.00100
C9    0.04300  0.02200  0.01400 -0.00800  0.00600  0.00500
C10    0.05700  0.03200  0.03100  0.00000  0.01700  0.00300
C11    0.04000  0.01200  0.01900  0.00400  0.01400  0.00800
C12    0.04100  0.02600  0.03400  0.00000 -0.01400  0.00000
C13    0.01300  0.03700  0.01700  0.00400  0.00100  0.00800
C14    0.02000  0.02500  0.01400 -0.00400 -0.00200  0.00200
C15    0.02800  0.03600  0.01700  0.00000  0.00700  0.00400

#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_2

_chemical_name_common                '0.25(C36 H20 O28 Tb4)'
_cell_length_a                      10.27740(10)
_cell_length_b                      10.27740(10)
_cell_length_c                      14.32360(10)
_cell_angle_alpha                   90.000000
_cell_angle_beta                      90.000000
_cell_angle_gamma                   90.000000
_cell_volume                         1512.929530
_space_group_name_H-M_alt             'P 41 2 2'
_space_group_IT_number                91

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'
'-x, y, -z'
'x, -y, -z+1/2'
'y, x, -z+3/4'
'-y, -x, -z+1/4'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Tb1       1.0    0.64065(4)  -0.35935(4) 0.375000 Uani  0.020200 Tb
O1       0.4500  0.532(3) -0.1740(16) 0.4268(16)  Uani  0.034333 O
O2       1.0    0.4168(10) 0.2516(8) 0.7396(5) Uani  0.078667 O
O3       1.0    0.4024(8) 0.4230(7) 0.6610(5) Uani  0.064000 O
O4       0.4200  0.814(2) -0.186(2)    0.375000 Uani  0.076333 O
H4A       0.2100  0.848905 -0.149490    0.421690 Uiso  0.115000 H
H4B       0.2100  0.849305 -0.149250    0.328570 Uiso  0.115000 H
C1       0.4500  0.500000 -0.113(5)    0.500000 Uani  0.023667 C
C2       0.4500  0.500000    0.024(6)    0.500000 Uani  0.021333 C
C3       1.0    0.4645(9) 0.0980(7) 0.5794(5) Uani  0.036667 C
H3A       0.4200  0.439477    0.054231    0.633332 Uiso  0.044000 H
H3B       0.5800  0.419827    0.050431    0.627382 Uiso  0.044000 H
C4       1.0    0.4644(8) 0.2335(7) 0.5798(5) Uani  0.030667 C
C5       1.0    0.500000    0.2971(10) 0.500000 Uani  0.025333 C
H5       1.0    0.500001    0.387613    0.500000 Uiso  0.031000 H
C6       1.0    0.4250(9) 0.3069(8) 0.6647(7) Uani  0.036667 C
C2A       0.2700  0.524(4)    0.038(4)    0.514(3) Uani  0.016667 C
C1A       0.2700  0.533(4) -0.119(4)    0.513(3) Uani  0.022000 C
O1A       0.5500  0.589(3) -0.1709(11) 0.4468(11)  Uani  0.029667 O
O4A       0.2900  0.796(3) -0.197(3)    0.314(3) Uani  0.068000 O
H4AA    0.2900  0.872353 -0.174377    0.330182 Uiso  0.103000 H
H4AB    0.2900  0.802524 -0.208107    0.255762 Uiso  0.103000 H

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Tb1    0.01940  0.01940  0.02180  0.00510 -0.00013  0.00013
O1    0.04100  0.02200  0.04000  0.01000  0.01100 -0.00100
O2    0.13100  0.07100  0.03400  0.03400  0.02000 -0.00400
O3    0.08800  0.02100  0.08300  0.01000  0.01400 -0.02900
O4    0.07500  0.07500  0.07900 -0.02300 -0.00100  0.00100
C1    0.02800  0.01700  0.02600  0.00000  0.00400  0.00000
C2    0.02500  0.02000  0.01900  0.00000  0.00000  0.00000
C3    0.07100  0.01900  0.02000 -0.00100  0.01200  0.00700
C4    0.04300  0.02000  0.02900  0.00500  0.00800 -0.00500
C5    0.02500  0.01900  0.03200  0.00000  0.00700  0.00000
C6    0.03900  0.03500  0.03600 -0.00600  0.01000 -0.01200
C2A    0.02000  0.00700  0.02300 -0.00500 -0.00200  0.00600
C1A    0.02700  0.01400  0.02500  0.00000  0.00100  0.00300
O1A    0.04600  0.01200  0.03100  0.00300  0.01400  0.00100
O4A    0.06600  0.06900  0.06900 -0.00400  0.01200  0.00600

#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_3

_chemical_name_common                '0.25(C108 H60 O84 Tb12)'
_cell_length_a                      10.22870(10)
_cell_length_b                      10.22870(10)
_cell_length_c                      43.1650(7)
_cell_angle_alpha                   90.000000
_cell_angle_beta                      90.000000
_cell_angle_gamma                   90.000000
_cell_volume                         4516.194216
_space_group_name_H-M_alt             'P 41 2 2'
_space_group_IT_number                91

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'
'-x, y, -z'
'x, -y, -z+1/2'
'y, x, -z+3/4'
'-y, -x, -z+1/4'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Tb1       1.0 -0.14746(7) 0.14746(7) 0.625000 Uani  0.019667 Tb
Tb2       1.0    0.13123(7) 0.15786(7) 0.70908(2)  Uani  0.018667 Tb
O1       0.5200 -0.099(4)    0.334(3)    0.6488(7) Uani  0.046333 O
O2       1.0    0.0559(16) 0.3418(13) 0.6870(4) Uani  0.060000 O
O3       1.0    0.0675(14) 0.7749(16) 0.7430(4) Uani  0.058000 O
O4       1.0    0.092(2)    0.9365(14) 0.7153(5) Uani  0.088667 O
O5       1.0 -0.1001(14) 0.9294(11) 0.6084(4) Uani  0.045000 O
O6       1.0 -0.1299(18) 0.7412(15) 0.5852(4) Uani  0.067667 O
O7       1.0    0.3159(13) 0.0751(16) 0.7310(4) Uani  0.056333 O
O8       1.0    0.7477(14)  -0.0823(14) 0.8304(4) Uani  0.053333 O
O9       1.0    0.9129(14)  -0.112(2)    0.8004(4) Uani  0.083667 O
O10       1.0    0.2814(16) 0.3341(17) 0.7188(5) Uani  0.090667 O
H10A    1.0    0.260349    0.430817    0.726104 Uiso  0.136000 H
H10B    1.0    0.384297    0.332987    0.716817 Uiso  0.136000 H
O11       1.0 -0.314(2)    0.314(2)    0.625000 Uani  0.130667 O
H11A    0.5000 -0.284786    0.390950    0.624530 Uiso  0.195000 H
H11B    0.5000 -0.375966    0.337090    0.613160 Uiso  0.195000 H
C3       1.0 -0.012(2)    0.540(2)    0.6651(4) Uani  0.043667 C
C4       1.0 -0.053(2)    0.6057(15) 0.6384(4) Uani  0.035000 C
H4       1.0 -0.077437    0.557947    0.621016 Uiso  0.042000 H
C5       1.0 -0.0573(18) 0.7387(15) 0.6376(4) Uani  0.032333 C
C6       1.0 -0.0156(15) 0.8062(13) 0.6631(4) Uani  0.025333 C
H6       1.0 -0.013922    0.897046    0.662119 Uiso  0.031000 H
C7       1.0    0.0241(14) 0.7466(15) 0.6903(4) Uani  0.026667 C
C8       1.0    0.0245(15) 0.6101(15) 0.6913(4) Uani  0.028000 C
H8       1.0    0.048958    0.566616    0.709336 Uiso  0.034000 H
C9       1.0 -0.009(2)    0.390(2)    0.6660(4) Uani  0.054000 C
C12       1.0    0.0689(17) 0.8253(17) 0.7175(4) Uani  0.036000 C
C15       1.0 -0.0981(17) 0.8118(17) 0.6091(4) Uani  0.038667 C
C20       1.0    0.8012(18)  -0.0802(16) 0.8047(4) Uani  0.039333 C
C22       1.0    0.7202(15)  -0.0442(15) 0.7764(4) Uani  0.029000 C
C23       1.0    0.5890(14)  -0.0408(16) 0.7763(4) Uani  0.030333 C
H23       1.0    0.543934 -0.066082    0.794038 Uiso  0.036000 H
C24       1.0    0.517(2)    0.000000    0.750000 Uani  0.027000 C
C25       1.0    0.374(2)    0.000000    0.750000 Uani  0.035333 C
C27       1.0    0.790(2)    0.000000    0.750000 Uani  0.028000 C
H27       1.0    0.881026    0.000002    0.750000 Uiso  0.033000 H
O1A       0.4800 -0.029(4)    0.333(3)    0.6395(7) Uani  0.040000 O

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Tb1    0.01900  0.01900  0.02100 -0.00080  0.00180  0.00180
Tb2    0.01840  0.01870  0.01890 -0.00040  0.00030  0.00080
O1    0.06000  0.03400  0.04500 -0.01400 -0.00700 -0.00900
O2    0.09500  0.02600  0.05900  0.00800 -0.03000 -0.00300
O3    0.04800  0.08800  0.03800 -0.01900 -0.00500 -0.01600
O4    0.12700  0.02600  0.11300 -0.02100 -0.04000 -0.01400
O5    0.05800  0.02100  0.05600  0.00300 -0.01600  0.00600
O6    0.11000  0.05500  0.03800 -0.00100 -0.01700 -0.00400
O7    0.02400  0.09500  0.05000  0.01100 -0.00400  0.03300
O8    0.06000  0.05900  0.04100  0.01500 -0.00800  0.01900
O9    0.03400  0.13600  0.08100  0.04200 -0.01500  0.00600
O10    0.06200  0.06400  0.14600 -0.03900 -0.05000  0.00100
O11    0.10100  0.10100  0.19000  0.04900  0.04400  0.04400
C3    0.05000  0.04000  0.04100 -0.00100 -0.01300 -0.00600
C4    0.06700  0.01700  0.02100  0.00700  0.00300  0.00200
C5    0.05200  0.02400  0.02100  0.00000  0.00500  0.00000
C6    0.03900  0.00500  0.03200 -0.00600  0.00500  0.00000
C7    0.02300  0.03300  0.02400 -0.00800  0.00300 -0.01100
C8    0.03500  0.02300  0.02600 -0.00100 -0.00600 -0.00600
C9    0.07700  0.02800  0.05700  0.00400 -0.01800  0.00200
C12    0.04400  0.03100  0.03300  0.00600 -0.00900 -0.00600
C15    0.03800  0.03200  0.04600 -0.01500  0.00300  0.00800
C20    0.04400  0.02500  0.04900 -0.00100  0.00100  0.00500
C22    0.02800  0.02900  0.03000  0.00300 -0.00800 -0.00500
C23    0.02100  0.04600  0.02400  0.00800  0.01000  0.01300
C24    0.02200  0.03400  0.02500  0.00000  0.00000  0.00400
C25    0.01400  0.05000  0.04200  0.00000  0.00000  0.00900
C27    0.01900  0.03000  0.03500  0.00000  0.00000 -0.00100
O1A    0.05200  0.02300  0.04500  0.01200 -0.00200 -0.00700

#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_4

_chemical_name_common                '0.25(C36 H20 O28 Tb4)'
_cell_length_a                      10.2191(2)
_cell_length_b                      10.2191(2)
_cell_length_c                      14.3738(5)
_cell_angle_alpha                   90.000000
_cell_angle_beta                      90.000000
_cell_angle_gamma                   90.000000
_cell_volume                         1501.056032
_space_group_name_H-M_alt             'P 43 2 2'
_space_group_IT_number                95

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
'-x, y, -z'
'x, -y, -z+1/2'
'y, x, -z+1/4'
'-y, -x, -z+3/4'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Tb1       1.0    0.14509(7) 0.85491(7) 0.375000 Uani  0.036133 Tb
O1       1.0    0.0745(11) 0.8979(17) 0.5909(13)  Uani  0.117667 O
O2       0.5300  0.233(3)    0.933(3)    0.5154(18)  Uani  0.060000 O
O3       0.5300  0.331(2)    0.901(3)    0.2997(17)  Uani  0.046000 O
O4       0.5000  0.323(5)    0.701(4)    0.347(2) Uani  0.123333 O
H4A       0.5000  0.383278    0.663898    0.378441 Uiso  0.185000 H
H4B       0.5000  0.337638    0.684708    0.290291 Uiso  0.185000 H
C1       1.0    0.467(2)    1.000000    0.750000 Uani  0.061333 C
C2       1.0    0.3985(13) 0.9593(17) 0.6709(9) Uani  0.047667 C
H2       1.0    0.442990    0.931171    0.618114 Uiso  0.057000 H
C3       1.0    0.2638(14) 0.9617(16) 0.6728(10)  Uani  0.047000 C
C4       1.0    0.197(2)    1.000000    0.750000 Uani  0.049667 C
H4       1.0    0.106372    0.999999    0.750001 Uiso  0.060000 H
C5       1.0    0.1904(17) 0.915(2)    0.5879(13)  Uani  0.063000 C
C6       1.0    0.385(2)    1.000000    0.250000 Uani  0.066667 C
O2A       0.4700  0.270(3)    0.879(4)    0.509(2) Uani  0.063000 O
O3A       0.4700  0.331(2)    0.965(3)    0.3228(18)  Uani  0.038333 O

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Tb1    0.04050  0.04050  0.02740  0.00570  0.00140  0.00140
O1    0.02900  0.14600  0.17800 -0.01000 -0.03400 -0.04800
O2    0.07300  0.06600  0.04100  0.00200 -0.02100 -0.01200
O3    0.02600  0.06200  0.05000 -0.00400 -0.00100  0.00300
O4    0.15000  0.10000  0.12000  0.09000  0.07000  0.02000
C1    0.03000  0.11000  0.04400  0.00000  0.00000 -0.02400
C2    0.02900  0.08700  0.02700 -0.02400 -0.00100 -0.01200
C3    0.03200  0.06100  0.04800 -0.00800 -0.00300  0.01900
C4    0.01500  0.07400  0.06000  0.00000  0.00000  0.00600
C5    0.05400  0.08200  0.05300  0.01500 -0.02600  0.01100
C6    0.05000  0.08600  0.06400  0.00000  0.00000  0.02300
O2A    0.06500  0.07600  0.04800  0.00800 -0.01300 -0.01000
O3A    0.02000  0.05300  0.04200 -0.00200  0.00500  0.00500

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