Visible-Light-Driven Photocatalytic CO<sub>2</sub> Reduction by a Ni(II) Complex Bearing a Bioinspired Tetradentate Ligand for Selective CO Production.
Hong, Dachao; Tsukakoshi, Yuto; Kotani, Hiroaki; Ishizuka, Tomoya; Kojima, Takahiko; Journal of the American Chemical Society 139 (2017) 6538–6541; doi:10.1021/jacs.7b01956

data_4131251
_publ_section_title
;
 Visible-Light-Driven Photocatalytic CO<sub>2</sub> Reduction by a Ni(II)
 Complex Bearing a Bioinspired Tetradentate Ligand for Selective CO
 Production.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6538
_journal_page_last               6541
_journal_paper_doi               10.1021/jacs.7b01956
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C18 H22 Cl2 N4 Ni O8 S2'
_chemical_formula_weight         616.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 101.231(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   14.414(5)
_cell_length_b                   11.965(5)
_cell_length_c                   32.171(5)
_cell_measurement_reflns_used    691
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      57.62
_cell_measurement_theta_min      3.94
_cell_volume                     5442(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'APEX2 v2009.11-0'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            30016
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.660
_diffrn_reflns_theta_min         1.291
_exptl_absorpt_coefficient_mu    1.110
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       plate
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         12733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0792P)^2^+11.5130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.1959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8286
_reflns_number_total             12733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b01956_si_002.cif
_cod_data_source_block           tsuka1
_cod_depositor_comments
;

2020-05-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C36 H44 Cl4 N8 Ni2 O16 S4'
_cod_original_formula_weight         1232.25
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4131251
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.607
_shelx_estimated_absorpt_t_max   0.809
_shelx_res_checksum              53825
_shelx_hkl_checksum              67013