A nickel phosphine complex as a fast and efficient hydrogen production catalyst.
Gan, Lu; Groy, Thomas L.; Tarakeshwar, Pilarisetty; Mazinani, Shobeir K. S.; Shearer, Jason; Mujica, Vladimiro; Jones, Anne K.; Journal of the American Chemical Society 137 (2015) 1109–1115; doi:10.1021/ja509779q

data_4123223
_publ_section_title
;
 A nickel phosphine complex as a fast and efficient hydrogen production
 catalyst.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1109
_journal_page_last               1115
_journal_paper_doi               10.1021/ja509779q
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
;
2(C40 H32 Fe Ni P2 S2), 0.5(C6 H14), C4 H10 O
;
_chemical_formula_sum            'C87 H81 Fe2 Ni2 O P4 S4'
_chemical_formula_weight         1623.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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
_cell_angle_alpha                90
_cell_angle_beta                 106.928(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.617(4)
_cell_length_b                   20.506(4)
_cell_length_c                   17.509(3)
_cell_measurement_reflns_used    3052
_cell_measurement_temperature    123.(2)
_cell_measurement_theta_max      20.5343
_cell_measurement_theta_min      2.2059
_cell_volume                     7425(2)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection
'Bruker Instrument Service v2010, 9, 0, 0 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'XShell ver. 6.3.1 (Bruker AXS, 2004)'
_computing_publication_material  'Bruker APEX2 v2010.9-1 (Bruker AXS, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59535
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.65
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3372
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.767
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         13157
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+4.3369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                8954
_reflns_number_total             13157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja509779q_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 4123223.cif.'
_cod_original_cell_volume        7425.(2)
_cod_database_code               4123223