Nickel Complexes for Robust Light-Driven and Electrocatalytic Hydrogen Production from Water
Das, Amit; Han, Zhiji; Brennessel, William W.; Holland, Patrick L.; Eisenberg, Richard; ACS Catalysis 5 (2015) 1397–; doi:10.1021/acscatal.5b00045

data_4512856
_publ_section_title
;
 Nickel Complexes for Robust Light-Driven and Electrocatalytic Hydrogen
 Production from Water
;
_journal_issue                   3
_journal_name_full               'ACS Catalysis'
_journal_page_first              1397
_journal_paper_doi               10.1021/acscatal.5b00045
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C12 H10 N2 Ni S2'
_chemical_formula_sum            'C12 H10 N2 Ni S2'
_chemical_formula_weight         305.05
_chemical_name_common            eisad02
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.547(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.301(5)
_cell_length_b                   5.883(2)
_cell_length_c                   8.098(3)
_cell_measurement_reflns_used    1560
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      3.85
_cell_volume                     583.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR2011 (Burla et al., 2012)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1401
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13830
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        29.575
_diffrn_reflns_theta_max         29.561
_diffrn_reflns_theta_min         3.328
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.995
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.3370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_description       plate
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+0.6363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1099
_reflns_number_total             1626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs5b00045_si_002.cif
_cod_data_source_block           2
_cod_database_code               4512856
_shelx_estimated_absorpt_t_min   0.668
_shelx_estimated_absorpt_t_max   0.890
_shelxl_version_number           2013-4
_shelx_res_checksum              3212
_shelx_hkl_checksum              76559