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1楼2023-02-25 22:23:27

jhwang2010

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为啥没人回应呢？

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2楼2023-05-08 15:23:24

guo7748166

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引用回帖:

2楼: Originally posted by jhwang2010 at 2023-05-08 15:23:24
为啥没人回应呢？

请问你有没有找到？

3楼2023-06-08 15:56:00

wangyikeco

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【答案】应助回帖

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guo7748166: 金币+40 2023-06-18 11:18:13

----Cu-BDC ---
data_CUBDC-Beta
_publ_requested_journal       'ACS Nano'
_publ_contact_author_name       'N.A. Jose'
_publ_contact_author_email    nj278@cam.ac.uk
loop_
_publ_author_name
_publ_author_address
'Jose, N.A.'
;
Department of Chemical Engineering and Biotechnology
University of Cambridge
Philippa Fawcett Drive, Cambridge CB3 0AS, UK
Cambridge Centre for Advanced Research and Education in Singapore Ltd.
1 Create Way, CREATE Tower #05-05
138602 Singapore
;
'Varghese, J.J.'
;Department of Chemical Engineering
Indian Institute of Technology Madra
Chennai 600036, India '
;
'Mushrif, S.H.'
;Department of Chemical and Materials Engineering
University of Alberta
12-372 Donadeo Innovation Centre for Engineering
9211 -- 116 Street NW, Edmonton, Alberta, Canada'
;
'Zeng, H.C.'
;Department of Chemical and Biomolecular Engineering, Faculty of Engineering
National University of Singapore
10 Kent Ridge Crescent, 119260 Singapore'
;
'Lapkin, A.A.'
;Department of Chemical Engineering and Biotechnology
University of Cambridge
Philippa Fawcett Drive, Cambridge CB3 0AS, UK
Cambridge Centre for Advanced Research and Education in Singapore Ltd.
1 Create Way, CREATE Tower #05-05
138602 Singapore
;
_audit_creation_date          2019-03-29
_audit_creation_method          'Materials Studio'

#==============================================================================
# CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_exptl_crystal_description    'square nanosheet aggregates'
_space_group_crystal_system    monoclinic
_space_group_IT_number          3
_space_group_name_H-M_alt       'P 1 1 2'
_space_group_name_Hall          'P 2'
_chemical_absolute_configuration ?
_molweight    227.66

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z

_cell_length_a                10.8284
_cell_length_b                10.8273
_cell_length_c                5.3336
_cell_angle_alpha             90.0000
_cell_angle_beta                90.0000
_cell_angle_gamma             90.3035

_cell_special_details
; hypothetical structure calculated from density functional theory. See text
;

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C2 C 0.23348 0.00147 0.50000 0.00000 Uiso 1.00
C3 C 0.37179 0.00052 0.50000 0.00000 Uiso 1.00
C4 C 0.43730 0.11214 0.50000 0.00000 Uiso 1.00
C5 C 0.56589 0.11116 0.50000 0.00000 Uiso 1.00
C10 C 0.99988 0.23444 0.50000 0.00000 Uiso 1.00
C11 C 0.99982 0.37278 0.50000 0.00000 Uiso 1.00
C12 C 0.11199 0.43735 0.50000 0.00000 Uiso 1.00
C13 C 0.11224 0.56599 0.50000 0.00000 Uiso 1.00
O18 O 0.18173 0.00178 0.71436 0.00000 Uiso 1.00
O19 O 0.18173 0.00178 0.28564 0.00000 Uiso 1.00
O22 O 0.99998 0.18265 0.71435 0.00000 Uiso 1.00
O23 O 0.99998 0.18265 0.28565 0.00000 Uiso 1.00
Cu26 Cu 0.00029 0.00117 0.73217 0.00000 Uiso 1.00
Cu27 Cu 0.00029 0.00117 0.26783 0.00000 Uiso 1.00
H28 H 0.38756 0.19946 0.50000 0.00000 Uiso 1.00
H29 H 0.61788 0.19769 0.50000 0.00000 Uiso 1.00
H32 H 0.19884 0.38681 0.50000 0.00000 Uiso 1.00
H33 H 0.19926 0.61714 0.50000 0.00000 Uiso 1.00

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C2 C3 1.4987
C2 O18 1.2733
C2 O19 1.2733
C3 C4 1.3981
C4 C5 1.3925
C4 H28 1.0906
C5 H29 1.0905
O18 Cu26 1.9670
O19 Cu27 1.9670
Cu26 Cu27 2.4766
C10 C11 1.4979
C10 O22 1.2734
C10 O23 1.2734
C11 C14 1.3983
C12 C13 1.3928
C12 H32 1.0906
C13 H33 1.0905

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C3 C2 O18 116.11
C3 C2 O19 116.11
O18 C2 O19 127.78
C2 C3 C4 119.79
C3 C4 C5 119.75
C3 C4 H28 119.92
C5 C4 H28 120.34
C4 C5 H29 120.34
O20 C9 O21 127.75
C11 C10 O22 116.13
C11 C10 O23 116.13
O22 C10 O23 127.75
C13 C12 H32 120.31
C12 C13 H33 120.33
C2 O18 Cu26 118.88
C2 O19 Cu27 118.88
O18 Cu26 Cu27 87.23
O19 Cu27 Cu26 78.23

_chemical_name_systematic       'copper 1,4-benzenedicarboxylate'
_chemical_name_common          'copper terephthalate'
_chemical_formula_moiety       'C8 H4 Cu O4 '
_chemical_formula_sum          'C8 H4 Cu O4 '
_chemical_formula_weight    227.66
_chemical_compound_source       'see text'
_exptl_crystal_recrystallization_method Methanol
_chemical_melting_point       593
_exptl_crystal_colour          Blue

# Simulated diffraction data parameters

_diffrn_ambient_temperature    294
_diffrn_ambient_pressure       101.325
_diffrn_radiation_probe       x-ray
_diffrn_radiation_type          'Cu K\a'
_diffrn_radiation_wavelength    1.5406
_diffrn_source                'sealed x-ray tube'
_diffrn_measurement_device    'NA'

赞一下(2人)

4楼2023-06-09 05:16:48

guo7748166

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引用回帖:

4楼: Originally posted by wangyikeco at 2023-06-09 05:16:48
----Cu-BDC ---
data_CUBDC-Beta
_publ_requested_journal       'ACS Nano'
_publ_contact_author_name       'N.A. Jose'
_publ_contact_author_email    nj278@cam.ac.uk
loop_
_publ_author_name
...

你好！还能帮我找下CoBDC 晶体结构数据吗？感谢！

5楼2023-06-18 11:18:00

轮回nzy

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请问您找到Cu-BDC的CIF文件了吗？能分享一下吗，谢谢

6楼2024-01-14 10:54:54