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_4512857
_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 H12 N2 Ni S2, 4(C2 H6 O S)'
_chemical_formula_sum            'C20 H36 N2 Ni O4 S6'
_chemical_formula_weight         619.58
_chemical_name_common            eisad03
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                92.197(3)
_cell_angle_beta                 99.883(3)
_cell_angle_gamma                94.145(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3237(12)
_cell_length_b                   11.0567(16)
_cell_length_c                   15.928(2)
_cell_measurement_reflns_used    3990
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.92
_cell_measurement_theta_min      2.20
_cell_volume                     1438.4(3)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2011 (Burla et al., 2012)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_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  0.0949
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            66250
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        33.730
_diffrn_reflns_theta_max         33.789
_diffrn_reflns_theta_min         1.299
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.4527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2012)'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       needle
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.272
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         11437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0839
_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^)+(0.1585P)^2^+0.7696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2434
_refine_ls_wR_factor_ref         0.2689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7382
_reflns_number_total             11437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs5b00045_si_002.cif
_cod_data_source_block           6
_cod_original_cell_volume        1438.5(4)
_cod_database_code               4512857
_shelx_estimated_absorpt_t_min   0.726
_shelx_estimated_absorpt_t_max   0.895
_shelxl_version_number           2014-1
_shelx_res_checksum              97937
_shelx_hkl_checksum              20905