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应该起个啥名呢新虫 (小有名气)
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[求助]
求一份Cu-BDC的CIF文件，谢谢已有1人参与
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| 求一份Cu-BDC的CIF文件 |
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应该起个啥名呢
新虫 (小有名气)
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3楼2024-01-18 10:22:04
rlafite
木虫 (正式写手)
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【答案】应助回帖
感谢参与，应助指数 +1
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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' |
2楼2024-01-17 03:07:54