Electrocatalytic hydrogen evolution from neutral water by molecular cobalt tripyridine-diamine complexes
Peili Zhang; Mei Wang; Frederic Gloaguen; Lin Chen; Francois Quentel; Licheng Sun; Chem.Commun. 49 (2013) 9455–; doi:10.1039/c3cc43491e

data_7109834
_publ_section_title
;
 Electrocatalytic hydrogen evolution from neutral water by molecular
 cobalt tripyridine-diamine complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              9455
_journal_paper_doi               10.1039/c3cc43491e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C29 H32 B2 Co F8 N6'
_chemical_formula_weight         697.16
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 112.386(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1909(3)
_cell_length_b                   23.6444(7)
_cell_length_c                   12.9931(4)
_cell_measurement_temperature    296(2)
_cell_volume                     3178.91(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21057
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5594
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1304P)^2^+0.9649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.1947
_reflns_number_gt                4416
_reflns_number_total             5594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43491e.txt
_cod_data_source_block           ok
_cod_original_cell_volume        3178.91(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7109834