Electrocatalytic H2 evolution promoted by a bioinspired (N2S2)Ni(II) complex
Sinha, Soumalya; Tran, Giang N.; Na, Hanah; Mirica, Liviu M.; Chemical Communications  (2022) –; doi:10.1039/D1CC05139C

data_7129447
_publ_section_title
;
 Electrocatalytic H2 evolution promoted by a bioinspired (N2S2)Ni(II)
 complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05139C
_journal_year                    2022
_chemical_formula_moiety         'C18 H20 N4 Ni S2, 2(C F3 O3 S)'
_chemical_formula_sum            'C20 H20 F6 N4 Ni O6 S4'
_chemical_formula_weight         713.35
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-01-04 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.8623(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1552(4)
_cell_length_b                   22.3576(7)
_cell_length_c                   11.9838(4)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.62
_cell_measurement_theta_min      2.79
_cell_volume                     2754.01(16)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74511
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.328
_diffrn_reflns_theta_min         1.822
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.8028
_exptl_absorpt_correction_T_min  0.7354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.235
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         17300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+0.5624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12323
_reflns_number_total             17300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc05139c2.cif
_cod_data_source_block           l10316
_cod_original_cell_volume        2754.00(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129447
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.783
_shelx_res_checksum              75089
_shelx_hkl_checksum              17884