Fully Electron-Transferred Donor/Acceptor Layered Frameworks with TCNQ(2-).
Kosaka, Wataru; Morita, Takaumi; Yokoyama, Taiga; Zhang, Jun; Miyasaka, Hitoshi; Inorganic chemistry 54 (2015) 1518–1527; doi:10.1021/ic502513p

data_4342247
_publ_section_title
;
 Fully Electron-Transferred Donor/Acceptor Layered Frameworks with
 TCNQ(2-).
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1518
_journal_page_last               1527
_journal_paper_doi               10.1021/ic502513p
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C84 H66 N8 O16 Ru4 S2'
_chemical_formula_sum            'C84 H66 N8 O16 Ru4 S2'
_chemical_formula_weight         1911.89
_space_group_crystal_system      triclinic
_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
_cell_angle_alpha                82.817(5)
_cell_angle_beta                 82.930(6)
_cell_angle_gamma                76.098(6)
_cell_formula_units_Z            1
_cell_length_a                   10.7395(17)
_cell_length_b                   11.920(2)
_cell_length_c                   15.796(3)
_cell_measurement_reflns_used    5988
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     1938.4(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13075
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         4.018
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             962.00
_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.26
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0454P)^2^+3.8876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                5470
_reflns_number_total             6641
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic502513p_si_005.cif
_cod_data_source_block           '_091224b'
_cod_depositor_comments
'Adding full bibliography for 4342238--4342248.cif.'
_cod_original_cell_volume        1938.3(6)
_cod_database_code               4342247