Negatively charged metal-organic hosts with cobalt dithiolene species: Improving PET processes for light-driven proton reduction through host-guest electrostatic interactions
Cai, Junkai; Zhao, Liang; Wei, Jianwei; He, Cheng; Long, Saran; Duan, Chunying; Chemical Communications  (2019) –; doi:10.1039/C9CC03871J

data_7123704
_publ_section_title
;
 Negatively charged metal-organic hosts with cobalt dithiolene species:
 Improving PET processes for light-driven proton reduction through
 host-guest electrostatic interactions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03871J
_journal_year                    2019
_chemical_formula_sum            'C62 H66 Cl Co N10 O9 Ru S4'
_chemical_formula_weight         1418.94
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-05-15 deposited with the CCDC.    2019-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                94.464(2)
_cell_angle_beta                 101.089(2)
_cell_angle_gamma                99.865(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8188(8)
_cell_length_b                   14.0788(9)
_cell_length_c                   18.6554(12)
_cell_measurement_temperature    200(2)
_cell_volume                     3485.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            118036
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.671
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         12095
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0910
_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^)+(0.0806P)^2^+21.1349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1977
_refine_ls_wR_factor_ref         0.2175
_reflns_number_gt                8478
_reflns_number_total             12095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc03871j2.cif
_cod_data_source_block           1_CCDC2
_cod_database_code               7123704