Highly efficient and selective photocatalytic CO<sub>2</sub> to CO conversion in aqueous solution.
Chai, Xiaomin; Huang, Hai-Hua; Liu, Huiping; Ke, Zhuofeng; Yong, Wen-Wen; Zhang, Ming-Tian; Cheng, Yuan-Sheng; Wei, Xian-Wen; Zhang, Liyan; Yuan, Guozan; Chemical communications (Cambridge, England) 56 (2020) 3851–3854; doi:10.1039/d0cc00879f

data_7126072
_publ_section_title
;
 Highly efficient and selective photocatalytic CO<sub>2</sub> to CO
 conversion in aqueous solution.
;
_journal_issue                   27
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3851
_journal_page_last               3854
_journal_paper_doi               10.1039/d0cc00879f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C24 H23 Cl Mn N5 O6'
_chemical_formula_weight         567.86
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-09-21 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   24.474(9)
_cell_measurement_reflns_used    3827
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_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.40
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15565
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_diffrn_reflns_theta_max         27.592
_diffrn_reflns_theta_min         2.403
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.699
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       Block
_exptl_crystal_F_000             1168
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_exptl_crystal_size_mid          0.190
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_refine_diff_density_min         -0.350
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_refine_ls_abs_structure_details
;
 Flack x determined using 1559 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.041(12)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5665
_refine_ls_number_restraints     364
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0546
_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^)+(0.1133P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1702
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4441
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00879f2.cif
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_cod_depositor_comments
'Adding full bibliography for 7126070--7126074.cif.'
_cod_original_cell_volume        2450.0(15)
_cod_database_code               7126072
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.885
_shelx_res_checksum              97392