Metal-organic framework (MOF) composite materials for photocatalytic CO<sub>2</sub> reduction under visible light.
Han, Zhen; Fu, Yaomei; Zhang, Yingchao; Zhang, Xiao; Meng, Xing; Zhou, Ziyan; Su, Zhongmin; Dalton transactions (Cambridge, England : 2003) 50 (2021) 3186–3192; doi:10.1039/d1dt00128k

data_7706576
_publ_section_title
;
 Metal-organic framework (MOF) composite materials for photocatalytic
 CO<sub>2</sub> reduction under visible light.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3186
_journal_page_last               3192
_journal_paper_doi               10.1039/d1dt00128k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C66 H32 Co2 N12 O12'
_chemical_formula_sum            'C66 H32 Co2 N12 O12'
_chemical_formula_weight         1302.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-03-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-29 deposited with the CCDC.	2021-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 100.110(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   15.311(5)
_cell_length_b                   13.056(5)
_cell_length_c                   34.460(5)
_cell_measurement_reflns_used    18477
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.74
_cell_volume                     6782(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18465
_diffrn_reflns_point_group_measured_fraction_full 0.717
_diffrn_reflns_point_group_measured_fraction_max 0.717
_diffrn_reflns_theta_full        24.771
_diffrn_reflns_theta_max         24.771
_diffrn_reflns_theta_min         2.064
_exptl_absorpt_coefficient_mu    0.556
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.484(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         8343
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0848P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1236
_reflns_Friedel_coverage         0.452
_reflns_Friedel_fraction_full    0.447
_reflns_Friedel_fraction_max     0.447
_reflns_number_gt                7548
_reflns_number_total             8343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00128k2.cif
_cod_data_source_block           2a
_cod_depositor_comments          'Adding full bibliography for 7706576.cif.'
_cod_database_code               7706576
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.516(19)
 0.484(19)
2. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
3. Others
 Fixed Uiso: H2(0.033) H4(0.04) H28(0.063) H30(0.051) H31(0.041) H35(0.052)
 H36(0.049) H37(0.05) H41(0.044) H44(0.057) H45(0.062) H53(0.042) H55(0.058)
 H56(0.088) H59(0.062) H61(0.08) H62(0.057) H68(0.079) H71(0.061) H79(0.089)
 H80(0.101) H81(0.089) H82(0.088) H83(0.105) H85(0.104) H86(0.086) H87(0.148)
 H89(0.15) H92(0.161) H99(0.168)
 Fixed X: H2(1.053901) H4(1.0514) H28(0.435999) H30(0.671101) H31(1.2415)
 H35(0.7453) H36(0.3762) H37(1.0434) H41(0.864201) H44(0.9787) H45(0.681301)
 H53(0.7298) H55(1.0371) H56(0.474299) H59(0.7224) H61(0.7332) H62(0.9853)
 H68(0.4175) H71(0.9031) H79(0.667001) H80(0.851301) H81(0.9106) H82(0.770499)
 H83(0.820601) H85(0.8836) H86(0.7088) H87(0.5634) H89(0.6308) H92(0.616301)
 H99(0.5731)
 Fixed Y: H2(-0.026001) H4(0.2036) H28(-0.0022) H30(-0.0902) H31(-0.0123)
 H35(0.245399) H36(0.0847) H37(0.2401) H41(-0.0414) H44(0.5763) H45(0.165601)
 H53(-0.005401) H55(0.475999) H56(0.2665) H59(-0.000601) H61(0.2593)
 H62(0.332399) H68(0.3469) H71(-0.2305) H79(0.195701) H80(1.044499) H81(1.002)
 H82(0.5204) H83(1.2152) H85(1.174399) H86(0.4453) H87(-0.5358) H89(-0.4842)
 H92(-0.654799) H99(-0.7095)
 Fixed Z: H2(0.5478) H4(0.468801) H28(0.131701) H30(0.4609) H31(0.479799)
 H35(0.4553) H36(0.0755) H37(1.0073) H41(0.5924) H44(1.0234) H45(0.3985)
 H53(0.5151) H55(1.0758) H56(0.1865) H59(0.678301) H61(0.745) H62(0.953)
 H68(0.128701) H71(0.6867) H79(0.6866) H80(0.8335) H81(0.949699) H82(0.6899)
 H83(0.8434) H85(0.956699) H86(0.6315) H87(0.276699) H89(0.3887) H92(0.3969)
 H99(0.2897)
4.a Tetrahedral OH refined with riding coordinates:
 O48(H48)
4.b Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_shelx_res_checksum              52151
_shelx_hkl_checksum              68670
_shelx_fab_checksum              3590
_olex2_submission_special_instructions 'No special instructions were received'