Electrocatalytic hydrogen production from neutral water using an aqueous Ni(ii) pincer complex
Norouziyanlakvan, Somayeh; Ferguson, Jonathan; Richeson, Darrin; Catalysis Science & Technology 12 (2022) 7494–7500; doi:10.1039/D2CY01504H

data_1567907
_publ_section_title
;
 Electrocatalytic hydrogen production from neutral water using an aqueous
 Ni(ii) pincer complex
;
_journal_issue                   24
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              7494
_journal_page_last               7500
_journal_paper_doi               10.1039/D2CY01504H
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C21 H19 Br2 N3 Ni'
_chemical_formula_weight         531.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_update_record
;
2022-08-09 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.9980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9809(5)
_cell_length_b                   8.5994(3)
_cell_length_c                   15.5441(5)
_cell_measurement_reflns_used    7181
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.62
_cell_volume                     2081.43(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1913
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.390
_diffrn_reflns_theta_min         2.616
_exptl_absorpt_coefficient_mu    4.782
_exptl_absorpt_correction_T_max  0.745209
_exptl_absorpt_correction_T_min  0.582612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0309P)^2^+3.2499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1747
_reflns_number_total             1913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cy01504h2.cif
_cod_data_source_block           K0960_0m_4_a
_cod_depositor_comments          'Adding full bibliography for 1567907.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1567907
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              83717