[Co(2,2’-bipy)3]Ag3I6 with hole structure facilitates dye adsorption and photocatalytic reduction
Tang, Chunying; Sun, Yawei; Liu, Jianbiao; Xu, Qinfeng; Zhang, Chun-Yang; Dalton Transactions  (2022) –; doi:10.1039/D2DT03128K

data_7711683
_publ_section_title
;
 [Co(2,2&#x2019;-bipy)3]Ag3I6 with hole structure facilitates dye
 adsorption and photocatalytic reduction
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03128K
_journal_year                    2022
_chemical_formula_moiety         'C60 H48 Ag6 Co2 I12 N12'
_chemical_formula_sum            'C60 H48 Ag6 Co2 I12 N12'
_chemical_formula_weight         3224.98
_space_group_crystal_system      trigonal
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_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-07-30 deposited with the CCDC.	2022-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                120
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_cell_length_c                   23.1047(5)
_cell_measurement_reflns_used    3343
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.0620
_cell_measurement_theta_min      3.7130
_cell_volume                     5868.85(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
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_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
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_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4903
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_max         25.317
_diffrn_reflns_theta_min         3.264
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            black
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.070
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+24.7921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0741
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2123
_reflns_number_total             2377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03128k2.cif
_cod_data_source_block           h-148
_cod_original_cell_volume        5868.85(19)
_cod_database_code               7711683
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.287
_shelx_estimated_absorpt_t_max   0.349
_shelx_res_checksum              41209
_shelx_hkl_checksum              49968