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[求助]
求助MOF-253 XRD的cif文件 已有1人参与
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求助MOF-253 XRD的cif文件 发自小木虫Android客户端 |
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【答案】应助回帖
感谢参与，应助指数 +1
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MOF-523和Al(OH)(bpdc)同构，下面是Al(OH)(bpdc)的cif数据，你新建个记事本，粘贴进去，把后缀改成cif保存就行。 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at https://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_Al-Bpdc _database_code_depnum_ccdc_archive 'CCDC 691979' loop_ _citation_id _citation_doi _citation_year 1 10.1016/j.micromeso.2009.02.020 2009 _audit_update_record ; 2008-06-17 deposited with the CCDC. 2023-02-25 downloaded from the CCDC. ; _chemical_formula_sum 'C56 H36 Al4 O20' _chemical_formula_weight 1100.53 _cell_length_a 22.698(2) _cell_length_b 6.60721(14) _cell_length_c 19.2398(13) _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_volume 2885.4(5) _cell_formula_units_Z 8 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'I m m a' _symmetry_int_tables_number 74 _symmetry_space_group_name_Hall -I_2b_2 _chemical_name_common Al(OH)(bpdc) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.540598 _diffrn_source_type 'STOE StadiP' # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 4.2456 _pd_proc_ls_prof_wR_factor 5.7088 _pd_proc_ls_prof_wR_expected 5.1296 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 18.1630 _pd_proc_ls_prof_cwR_factor 15.9360 _pd_proc_ls_prof_cwR_expected 14.3193 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 1.2385 _pd_proc_ls_prof_echi2 1.2385 # Items related to LS refinement _refine_ls_R_I_factor 3.0390 _refine_ls_number_reflns 560 _refine_ls_number_parameters 31 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 2.9974 _pd_proc_2theta_range_max 49.9874 _pd_proc_2theta_range_inc 0.010000 _pd_proc_wavelength 1.540598 _pd_meas_number_of_points 4700 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 49.9 _pd_meas_2theta_range_inc 0.010000 loop_ _symmetry_equiv_pos_as_xyz x,y,z x+1/2,-y+1/2,-z+1/2 -x+1/2,y,-z+1/2 -x,-y+1/2,z -x,-y,-z -x+1/2,y+1/2,z+1/2 x+1/2,-y,z+1/2 x,y+1/2,-z x+1/2,y+1/2,z+1/2 x,-y,-z -x,y+1/2,-z -x+1/2,-y,z+1/2 -x+1/2,-y+1/2,-z+1/2 -x,y,z x,-y+1/2,z x+1/2,y,-z+1/2 loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond O ? 1.200 C ? 1.200 Al ? 1.200 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol AL1 0.00000 0.50000 0.00000 0.00000 1.00000 Uiso AL O2 0.00000 0.25000 0.03030 0.00000 1.00000 Uiso O O1 0.05640 0.57629 0.06057 0.00000 1.00000 Uiso O C1 0.07662 0.75000 0.08146 0.00000 1.00000 Uiso C C2 0.12672 0.75000 0.13180 0.00000 1.00000 Uiso C C3 0.15137 0.56744 0.15550 0.00000 1.00000 Uiso C C4 0.19940 0.56744 0.20173 0.00000 1.00000 Uiso C C5 0.22430 0.75000 0.22548 0.00000 1.00000 Uiso C loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag AL1 O2 1.7516(5) . ? AL1 O1 1.8030(7) . ? C1 C2 1.4937(5) . ? C3 C4 1.4070(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 AL1 O1 92.782(5) . 3_555 ? AL1 O2 AL1 141.122(5) . 2_565 ? OA1 O1 C1 89.514(8) 3_565 7_555 ? O1 C1 O1 124.015(4) . 2_575 ? O1 C1 C2 117.990(8) . 3_555 ? |
2楼2023-02-25 14:41:47
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