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小木虫论坛-学术科研互动平台 » 材料区 » 晶体 » CIF专栏 » 求助晶体数据
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2274162

捐助贵宾 (职业作家)

[求助] 求助晶体数据

求助晶体数据：结构如下图




告诉在什么杂志也可，或者在CCDC数据库中找的结果也可以！

[ Last edited by 2274162 on 2011-6-11 at 19:34 ]
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1楼 2011-06-09 16:14:36
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巴蒂LBJ

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2274162(金币+5): 谢谢，辛苦了！ 2011-06-15 07:43:00
已经给你搜过了，没有人发表这个文章。到是以这个为配体的有一篇文章，你可以看看。Journal: Acta  Crystallogr.,Sect.C
       Volume: 46
        Page: 1799
       Year:  1990
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2楼2011-06-14 14:41:32
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zcy800204

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2274162(金币+5): 谢谢，辛苦了 2011-06-15 07:43:20
主要是烯醇形式存在。
data_CSD_CIF_DBEZLM
_audit_creation_date 1971-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DBEZLM
_chemical_formula_sum 'C15 H12 O2'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,z
3 x,1/2-y,1/2+z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,y,-1/2-z
_cell_length_a 10.857(2)
_cell_length_b 24.446(5)
_cell_length_c 8.756(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.05777 -0.01876 0.19003
C2 C 0.06996 0.23780 0.66669
C3 C 0.13972 0.19476 0.61361
C4 C 0.08721 0.15682 0.51788
C5 C -0.10661 0.03597 0.23060
C6 C -0.04550 0.07085 0.33305
C7 C -0.09208 0.12200 0.36467
C8 C -0.12134 -0.05139 0.08528
C9 C -0.07535 -0.10199 0.04373
C10 C 0.03396 -0.11988 0.10034
C11 C 0.09997 -0.08812 0.20079
C12 C 0.05514 -0.03712 0.24353
C13 C -0.03335 0.16173 0.47127
C14 C -0.10279 0.20505 0.52414
C15 C -0.05261 0.24220 0.62532
H1 H -0.20260 -0.03852 0.04833
H2 H -0.12941 -0.12440 -0.02644
H3 H 0.07494 -0.15404 0.06953
H4 H 0.18190 -0.10372 0.23951
H5 H 0.10070 -0.02112 0.31957
H6 H -0.18275 0.20689 0.48970
H7 H -0.10456 0.27170 0.66327
H8 H 0.10809 0.26473 0.73244
H9 H 0.23072 0.19140 0.64943
H10 H 0.14430 0.13024 0.48462
H11 H 0.03194 0.06452 0.38663
H12 H -0.21973 0.10171 0.22218
O1 O -0.20853 0.05034 0.16984
O2 O -0.19330 0.13911 0.30089

data_CSD_CIF_DBEZLM01
_audit_creation_date 1973-12-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DBEZLM01
_chemical_formula_sum 'C15 H12 O2'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,z
3 x,1/2-y,1/2+z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,y,-1/2-z
_cell_length_a 10.853(1)
_cell_length_b 24.441(1)
_cell_length_c 8.755(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.05680 -0.01892 0.18810
C2 C 0.06940 0.23791 0.66730
C3 C 0.13940 0.19507 0.61430
C4 C 0.08850 0.15698 0.51670
C5 C -0.10560 0.03544 0.23090
C6 C -0.04560 0.07091 0.33360
C7 C -0.09180 0.12244 0.36410
C8 C -0.12140 -0.05183 0.08620
C9 C -0.07560 -0.10221 0.04380
C10 C 0.03480 -0.12036 0.09970
C11 C 0.10010 -0.08819 0.19930
C12 C 0.05490 -0.03778 0.24350
C13 C -0.03320 0.16162 0.46980
C14 C -0.10320 0.20551 0.52500
C15 C -0.05150 0.24279 0.62390
H1 H -0.19600 -0.03620 0.04500
H2 H -0.12500 -0.12360 -0.02400
H3 H 0.06400 -0.15890 0.06600
H4 H 0.18300 -0.09960 0.23800
H5 H 0.10500 -0.01540 0.30800
H6 H -0.19100 0.20700 0.49100
H7 H -0.10300 0.27250 0.66200
H8 H 0.10800 0.26220 0.73200
H9 H 0.22800 0.19120 0.64400
H10 H 0.13600 0.12570 0.48200
H11 H 0.02800 0.05911 0.38300
H12 H -0.22000 0.09810 0.22600
O1 O -0.20810 0.05000 0.16910
O2 O -0.19370 0.13890 0.29980

data_CSD_CIF_DBEZLM02
_audit_creation_date 1976-10-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DBEZLM02
_chemical_formula_sum 'C15 H12 O2'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,z
3 x,1/2-y,1/2+z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,y,-1/2-z
_cell_length_a 10.853
_cell_length_b 24.441
_cell_length_c 8.755
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.05690 -0.01890 0.18820
C2 C 0.06990 0.23860 0.66870
C3 C 0.14040 0.19490 0.61510
C4 C 0.08910 0.15660 0.51560
C5 C -0.10630 0.03530 0.22980
C6 C -0.04480 0.07060 0.33370
C7 C -0.09190 0.12240 0.36480
C8 C -0.12220 -0.05160 0.08560
C9 C -0.07600 -0.10240 0.04210
C10 C 0.03440 -0.12080 0.09990
C11 C 0.10190 -0.08820 0.19970
C12 C 0.05570 -0.03750 0.24370
C13 C -0.03380 0.16170 0.47020
C14 C -0.10470 0.20540 0.52430
C15 C -0.05250 0.24310 0.62520
H1 H -0.20680 -0.03680 0.03920
H2 H -0.12700 -0.12710 -0.03830
H3 H 0.07060 -0.16000 0.06620
H4 H 0.18810 -0.10150 0.24470
H5 H 0.10880 -0.01280 0.32150
H6 H -0.19870 0.20890 0.49050
H7 H -0.10770 0.27580 0.66740
H8 H 0.10860 0.26750 0.74590
H9 H 0.23330 0.19110 0.64890
H10 H 0.14360 0.12330 0.47670
H11 H 0.03820 0.05810 0.38870
H12 H -0.22220 0.10120 0.22670
O1 O -0.20770 0.04990 0.16910
O2 O -0.19410 0.13880 0.29960

data_CSD_CIF_DBEZLM04
_audit_creation_date 1993-12-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DBEZLM04
_chemical_formula_sum 'C15 H12 O2'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 12.491(8)
_cell_length_b 11.850(4)
_cell_length_c 8.068(3)
_cell_angle_alpha 90
_cell_angle_beta 103.41(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.18
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.2401(2) 0.3695(2) 0.2253(3)
O2 O 0.4163(2) 0.4047(2) 0.1474(3)
C1 C 0.2570(2) 0.2632(2) 0.2147(3)
C2 C 0.3529(2) 0.2238(2) 0.1757(3)
C3 C 0.4315(2) 0.2970(2) 0.1426(3)
C4 C 0.5349(2) 0.2608(2) 0.0986(3)
C5 C 0.5656(2) 0.1483(2) 0.0988(4)
C6 C 0.6630(3) 0.1180(3) 0.0599(4)
C7 C 0.7313(3) 0.1980(3) 0.0197(4)
C8 C 0.7026(3) 0.3090(3) 0.0196(4)
C9 C 0.6051(3) 0.3411(3) 0.0585(4)
C10 C 0.1688(2) 0.1877(2) 0.2443(3)
C11 C 0.0824(2) 0.2312(3) 0.3031(4)
C12 C -0.0024(3) 0.1641(3) 0.3270(4)
C13 C -0.0031(3) 0.0523(3) 0.2929(4)
C14 C 0.0819(3) 0.0078(3) 0.2355(6)
C15 C 0.1669(3) 0.0742(3) 0.2121(5)
H1 H 0.32880 0.41320 0.19820
H2 H 0.36470 0.14470 0.17160
H3 H 0.51870 0.09170 0.12600
H4 H 0.68310 0.04060 0.06100
H5 H 0.79830 0.17660 -0.00800
H6 H 0.75030 0.36490 -0.00770
H7 H 0.58610 0.41880 0.05790
H8 H 0.08130 0.30960 0.32780
H9 H -0.06100 0.19650 0.36780
H10 H -0.06190 0.00580 0.30860
H11 H 0.08240 -0.07070 0.21140
H12 H 0.22560 0.04100 0.17260

data_CSD_CIF_DBEZLM05
_audit_creation_date 1998-01-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DBEZLM05
_chemical_formula_sum 'C15 H12 O2'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,1/2-z
3 x,1/2-y,1/2+z
4 1/2-x,1/2+y,z
5 -x,-y,-z
6 -1/2-x,-y,-1/2+z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,-1/2-y,-z
_cell_length_a 8.749(2)
_cell_length_b 10.840(1)
_cell_length_c 24.427(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
H1 H 0.2117(43) 0.2198(35) 0.4045(15)
H2 H 0.3848(27) -0.0302(21) 0.4420(9)
H3 H 0.4821(27) -0.1345(22) 0.3758(9)
H4 H 0.6368(33) -0.2155(24) 0.3093(11)
H5 H 0.7269(36) -0.1064(26) 0.2370(11)
H6 H 0.6525(31) 0.0977(24) 0.2278(11)
H7 H 0.4868(30) 0.1912(25) 0.2918(11)
H8 H 0.0470(29) 0.1967(22) 0.5358(10)
H9 H -0.0274(30) 0.1224(22) 0.6261(10)
H10 H 0.0602(34) -0.0638(24) 0.6591(11)
H11 H 0.2308(34) -0.1750(27) 0.6006(11)
H12 H 0.3115(25) -0.1023(20) 0.5144(9)
O1 O 0.1688(2) 0.2081(2) 0.45024(9)
O2 O 0.2993(3) 0.1941(2) 0.36129(8)
C1 C 0.2313(4) 0.1053(3) 0.46486(12)
C2 C 0.3342(4) 0.0458(3) 0.42902(12)
C3 C 0.3652(4) 0.0917(3) 0.37781(13)
C4 C 0.4694(4) 0.0343(3) 0.33824(12)
C5 C 0.5163(4) -0.0878(3) 0.34309(13)
C6 C 0.6139(5) -0.1380(4) 0.3049(2)
C7 C 0.6673(5) -0.0679(4) 0.2618(2)
C8 C 0.6219(5) 0.0528(4) 0.2576(2)
C9 C 0.5248(4) 0.1043(4) 0.29475(14)
C10 C 0.1882(3) 0.0572(3) 0.51897(11)
C11 C 0.0855(4) 0.1205(3) 0.55186(15)
C12 C 0.0426(4) 0.0763(4) 0.6019(2)
C13 C 0.0993(4) -0.0341(4) 0.62048(15)
C14 C 0.1993(4) -0.0995(4) 0.58817(14)
C15 C 0.2440(4) -0.0546(3) 0.53781(12)

data_CSD_CIF_EVEXAE
_audit_creation_date 2004-07-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EVEXAE
_chemical_formula_sum 'C16 H13 N1 O5'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 7.1177(1)
_cell_length_b 15.9835(3)
_cell_length_c 12.2135(2)
_cell_angle_alpha 90
_cell_angle_beta 100.343(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.13486(11) 0.97351(5) 0.71036(6)
O2 O -0.15884(12) 1.12504(5) 0.69411(6)
O3 O 0.01540(11) 1.50415(5) 0.71307(7)
O4 O -0.14623(11) 1.41421(5) 0.60074(6)
O5 O 0.28182(12) 0.68224(5) 1.00803(6)
N1 N -0.03782(12) 1.43242(5) 0.68775(7)
C1 C -0.00199(14) 0.98066(6) 0.79700(8)
C2 C 0.06336(14) 1.06126(6) 0.83478(8)
C3 C -0.01990(14) 1.13164(6) 0.77958(8)
C4 C 0.04308(13) 1.21840(6) 0.81045(8)
C5 C 0.17182(15) 1.23663(6) 0.90804(8)
C6 C 0.23019(16) 1.31859(7) 0.93304(8)
C7 C 0.16124(15) 1.38329(6) 0.86130(8)
C8 C 0.03305(14) 1.36420(6) 0.76539(8)
C9 C -0.02805(13) 1.28350(6) 0.73803(8)
C10 C 0.07493(13) 0.90301(6) 0.85199(8)
C11 C 0.01636(14) 0.82624(6) 0.80135(8)
C12 C 0.08235(14) 0.75091(6) 0.85042(8)
C13 C 0.20929(14) 0.75200(6) 0.95175(8)
C14 C 0.27026(14) 0.82799(6) 1.00302(8)
C15 C 0.20322(14) 0.90276(6) 0.95385(8)
C16 C 0.22880(19) 0.60299(7) 0.9575(1)
H1 H -0.174(3) 1.0532(17) 0.6883(16)
H2 H 0.164(2) 1.0664(9) 0.8973(12)
H3 H 0.2213(19) 1.1926(9) 0.9617(12)
H4 H 0.317(2) 1.3323(9) 0.9992(13)
H5 H 0.201(2) 1.4417(10) 0.8744(13)
H6 H -0.118(2) 1.2719(9) 0.6709(13)
H7 H -0.068(2) 0.8254(9) 0.7309(12)
H8 H 0.0402(19) 0.6977(8) 0.8106(11)
H9 H 0.359(2) 0.8282(9) 1.0763(12)
H10 H 0.2456(19) 0.9552(9) 0.9932(12)
H11 H 0.092(2) 0.5936(9) 0.9474(12)
H12 H 0.269(2) 0.5987(9) 0.8852(13)
H13 H 0.298(2) 0.5614(11) 1.0084(14)
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3楼2011-06-14 15:16:29
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