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_7123702
_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            'C38.5 H51 Co N5 O5 S4'
_chemical_formula_weight         851.01
_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                69.3587(13)
_cell_angle_beta                 88.5929(14)
_cell_angle_gamma                75.5745(15)
_cell_formula_units_Z            2
_cell_length_a                   10.9909(6)
_cell_length_b                   12.8403(7)
_cell_length_c                   17.7740(9)
_cell_measurement_temperature    220(2)
_cell_volume                     2267.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52527
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.606
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         7890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0748
_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^)+(0.0712P)^2^+8.7720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.1992
_reflns_number_gt                6472
_reflns_number_total             7890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc03871j2.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C38.50 H51 Co N5 O5 S4'
_cod_database_code               7123702