Visible light-driven hydrogen evolution from water catalyzed by a molecular cobalt complex.
Tong, Lianpeng; Zong, Ruifa; Thummel, Randolph P.; Journal of the American Chemical Society 136 (2014) 4881–4884; doi:10.1021/ja501257d

data_4121595
_publ_section_title
;
 Visible light-driven hydrogen evolution from water catalyzed by a
 molecular cobalt complex.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4881
_journal_page_last               4884
_journal_paper_doi               10.1021/ja501257d
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C38 H30 N6 Ru, 2 [P F6], C H3 C N'
_chemical_formula_sum            'C40 H33 F12 N7 P2 Ru'
_chemical_formula_weight         1002.74
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                80.6099(11)
_cell_angle_beta                 89.0090(11)
_cell_angle_gamma                78.5251(12)
_cell_formula_units_Z            2
_cell_length_a                   10.7899(2)
_cell_length_b                   13.6545(3)
_cell_length_c                   13.9861(2)
_cell_measurement_reflns_used    8554
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      72.9
_cell_measurement_theta_min      4.18
_cell_volume                     1992.09(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.918
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23628
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         72.814
_diffrn_reflns_theta_min         3.203
_exptl_absorpt_coefficient_mu    4.826
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         7297
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+3.6834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1058
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6630
_reflns_number_total             7297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja501257d_si_002.cif
_cod_data_source_block           p1b_4
_cod_database_code               4121595
_shelxl_version_number           2013-3
_shelx_res_checksum              80082
_shelx_hkl_checksum              90106