Photocatalytic and electrocatalytic hydrogen production using nickel complexes supported by hemilabile and non-innocent ligands.
Inoue, Satoshi; Yan, Yin-Nan; Yamanishi, Katsunori; Kataoka, Yusuke; Kawamoto, Tatsuya; Chemical communications (Cambridge, England) 56 (2020) 2829–2832; doi:10.1039/c9cc09568c

data_7125996
_publ_section_title
;
 Photocatalytic and electrocatalytic hydrogen production using nickel
 complexes supported by hemilabile and non-innocent ligands.
;
_journal_issue                   19
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2829
_journal_page_last               2832
_journal_paper_doi               10.1039/c9cc09568c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C46 H50 Cl6 Co N4 Ni S2'
_chemical_formula_sum            'C46 H50 Cl6 Co N4 Ni S2'
_chemical_formula_weight         1053.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-12-07 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                96.674(2)
_cell_angle_beta                 91.868(2)
_cell_angle_gamma                96.713(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1761(3)
_cell_length_b                   12.4123(4)
_cell_length_c                   19.1814(5)
_cell_measurement_reflns_used    12143
_cell_measurement_temperature    296
_cell_measurement_theta_max      31.18
_cell_measurement_theta_min      2.45
_cell_volume                     2387.24(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 28.626
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.961
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14717
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        24.749
_diffrn_reflns_theta_max         24.749
_diffrn_reflns_theta_min         1.867
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.930
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1086.00
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.91
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         7838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0700P)^2^+2.5032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7072
_reflns_number_total             7838
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9cc09568c2.cif
_cod_data_source_block           xcalibur_CCDC5
_cod_depositor_comments
'Adding full bibliography for 7125991--7125997.cif.'
_cod_database_code               7125996
_shelx_res_checksum              12522