Unique Ruthenium Bimetallic Supramolecular Cages From C4-Symmetric Tetrapyridyl Metalloligands.
Ryu, Ji Yeon; Wi, Eun Hye; Pait, Moumita; Lee, Sunwoo; Stang, Peter J.; Lee, Junseong; Inorganic chemistry 56 (2017) 5471–5477; doi:10.1021/acs.inorgchem.7b00556

data_4345709
_publ_section_title
;
 Unique Ruthenium Bimetallic Supramolecular Cages From C4-Symmetric
 Tetrapyridyl Metalloligands.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5471
_journal_page_last               5477
_journal_paper_doi               10.1021/acs.inorgchem.7b00556
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C175.5 H153 Cl13.5 Co2 F21 N8 O46 Ru8 S8'
_chemical_formula_weight         5170.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.1497(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.9272(11)
_cell_length_b                   21.4227(8)
_cell_length_c                   33.8730(12)
_cell_measurement_reflns_used    9472
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.25
_cell_volume                     21683.9(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_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  0.0709
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            283812
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.843
_diffrn_reflns_theta_min         1.298
_exptl_absorpt_coefficient_mu    1.022
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       block
_exptl_crystal_F_000             10330
_refine_diff_density_max         1.871
_refine_diff_density_min         -1.644
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2461
_refine_ls_number_reflns         41415
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.897
_refine_ls_R_factor_all          0.1769
_refine_ls_R_factor_gt           0.1203
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+40.3499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2759
_refine_ls_wR_factor_ref         0.2951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28756
_reflns_number_total             41415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00556_si_004.cif
_cod_data_source_block           rjy60-3
_cod_depositor_comments
'Adding full bibliography for 4345708--4345709.cif.'
_cod_original_formula_sum        'C175.50 H153 Cl13.50 Co2 F21 N8 O46 Ru8 S8'
_cod_database_code               4345709
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              93500
_shelx_hkl_checksum              2540