Highly efficient molecular nickel catalysts for electrochemical hydrogen production from neutral water
Peili Zhang; Mei Wang; Yong Yang; Dehua Zheng; Kai Han; Licheng Sun; Chem.Commun. 50 (2014) 14153–; doi:10.1039/C4cc05511J

data_7115935
_publ_section_title
;
 Highly efficient molecular nickel catalysts for electrochemical hydrogen
 production from neutral water
;
_journal_name_full               Chem.Commun.
_journal_page_first              14153
_journal_paper_doi               10.1039/C4cc05511J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C27 H29 B2 F8 N5 Ni O2'
_chemical_formula_weight         687.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.5139(12)
_cell_length_b                   14.6832(17)
_cell_length_c                   40.182(5)
_cell_measurement_temperature    296(2)
_cell_volume                     6203.2(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            39721
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.708
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2816
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+6.9086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                4761
_reflns_number_total             7120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05511j2.cif
_cod_data_source_block           ok2
_cod_original_cell_volume        6203.3(12)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7115935