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_7115933
_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            'C25 H21 B2 F8 N6 Ni'
_chemical_formula_weight         644.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           190
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.058(4)
_cell_length_b                   18.058(4)
_cell_length_c                   14.612(3)
_cell_measurement_temperature    296(2)
_cell_volume                     4126.5(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25339
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.790
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1956
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.98(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0594
_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^)+(0.1176P)^2^+0.7356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                2569
_reflns_number_total             3587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05511j2.cif
_cod_data_source_block           ok
_cod_depositor_comments
;

2018-06-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C150 H126 B12 F50 N36 Ni6'
_cod_original_formula_weight         3864.73
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      P6cc
_cod_database_code               7115933