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_4345708
_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            'C212 H58 Cl18 Co2 F8 N8 O28 Ru8 S3'
_chemical_formula_weight         4977.36
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_cell_angle_gamma                90
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_cell_length_a                   18.0715(16)
_cell_length_b                   29.974(3)
_cell_length_c                   22.6967(18)
_cell_measurement_reflns_used    6227
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.25
_cell_volume                     11566.9(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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
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_diffrn_reflns_av_unetI/netI     0.3178
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            79044
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.184
_diffrn_reflns_theta_max         25.184
_diffrn_reflns_theta_min         1.377
_exptl_absorpt_coefficient_mu    0.949
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             4884
_refine_diff_density_max         1.599
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.667
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         20605
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.668
_refine_ls_R_factor_all          0.4230
_refine_ls_R_factor_gt           0.2573
_refine_ls_shift/su_max          4.880
_refine_ls_shift/su_mean         0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.2134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3858
_refine_ls_wR_factor_ref         0.4391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7542
_reflns_number_total             20605
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00556_si_006.cif
_cod_data_source_block           rjy61-re-2
_cod_depositor_comments
'Adding full bibliography for 4345708--4345709.cif.'
_cod_original_cell_volume        11566.9(17)
_cod_database_code               4345708
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              15972
_shelx_hkl_checksum              4851