Highly efficient and selective visible-light driven CO<sub>2</sub>-to-CO conversion by a Co-based cryptate in H<sub>2</sub>O/CH<sub>3</sub>CN solution.
Liu, Dong-Cheng; Wang, Hong-Juan; Wang, Jia-Wei; Zhong, Di-Chang; Jiang, Long; Lu, Tong-Bu; Chemical communications (Cambridge, England) 54 (2018) 11308–11311; doi:10.1039/c8cc04892d

data_7122350
_publ_section_title
;
 Highly efficient and selective visible-light driven CO<sub>2</sub>-to-CO
 conversion by a Co-based cryptate in H<sub>2</sub>O/CH<sub>3</sub>CN
 solution.
;
_journal_issue                   80
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11308
_journal_page_last               11311
_journal_paper_doi               10.1039/c8cc04892d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C52 H71 Cl3 Co N9 O14'
_chemical_formula_weight         1211.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
;
2018-03-15 deposited with the CCDC.
2018-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                69.061(5)
_cell_angle_beta                 85.977(5)
_cell_angle_gamma                75.978(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8881(5)
_cell_length_b                   15.6504(9)
_cell_length_c                   20.0289(11)
_cell_measurement_reflns_used    7152
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.5970
_cell_measurement_theta_min      3.0730
_cell_volume                     2808.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21472
_diffrn_reflns_theta_full        67.11
_diffrn_reflns_theta_max         67.11
_diffrn_reflns_theta_min         3.11
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.320
_exptl_absorpt_correction_T_max  0.3573
_exptl_absorpt_correction_T_min  0.3132
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.081
_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     976
_refine_ls_number_reflns         9823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0799
_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^)+(0.1325P)^2^+3.7513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2157
_refine_ls_wR_factor_ref         0.2338
_reflns_number_gt                7607
_reflns_number_total             9823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc04892d2.cif
_cod_data_source_block           exp_10380
_cod_depositor_comments          'Adding full bibliography for 7122350.cif.'
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7122350