Ruthenium-Cobalt Bimetallic Supramolecular Cages via a Less Symmetric Tetrapyridyl Metalloligand and the Effect of Spacer Units.
Ryu, Ji Yeon; Park, Yu Jin; Park, Hyoung-Ryun; Saha, Manik Lal; Stang, Peter J.; Lee, Junseong; Journal of the American Chemical Society 137 (2015) 13018–13023; doi:10.1021/jacs.5b07625

data_4129524
_publ_section_title
;
 Ruthenium-Cobalt Bimetallic Supramolecular Cages via a Less Symmetric
 Tetrapyridyl Metalloligand and the Effect of Spacer Units.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13018
_journal_page_last               13023
_journal_paper_doi               10.1021/jacs.5b07625
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C300 H300 Co6 F6 N12 O48 Ru6 S6'
_chemical_formula_weight         6107.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           3
_space_group_name_Hall           'P 2y'
_space_group_name_H-M_alt        'P 1 2 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.008(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.4515(19)
_cell_length_b                   11.2982(10)
_cell_length_c                   37.173(3)
_cell_measurement_temperature    296(2)
_cell_volume                     11529.3(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.1674
_diffrn_reflns_Laue_measured_fraction_full 0.913
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28021
_diffrn_reflns_point_group_measured_fraction_full 0.818
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        17.245
_diffrn_reflns_theta_max         17.245
_diffrn_reflns_theta_min         0.742
_exptl_absorpt_coefficient_mu    0.951
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       block
_exptl_crystal_F_000             6288
_refine_diff_density_max         1.629
_refine_diff_density_min         -1.725
_refine_diff_density_rms         0.321
_refine_ls_abs_structure_details
;
 Flack x determined using 1928 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.56(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.936
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         11489
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      20.393
_refine_ls_R_factor_all          0.2832
_refine_ls_R_factor_gt           0.2340
_refine_ls_shift/su_max          8.165
_refine_ls_shift/su_mean         0.314
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.3177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5068
_refine_ls_wR_factor_ref         0.5298
_reflns_Friedel_coverage         0.660
_reflns_Friedel_fraction_full    0.707
_reflns_Friedel_fraction_max     0.707
_reflns_number_gt                7536
_reflns_number_total             11489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b07625_si_005.cif
_cod_data_source_block           yj03-17
_cod_original_cell_volume        11529.5(16)
_cod_original_sg_symbol_H-M      'P 2'
_cod_database_code               4129524
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              26352
_shelx_hkl_checksum              14070