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_4342243
_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         'C102 H90 Cl4 N8 O16 Ru4 S2'
_chemical_formula_sum            'C102 H90 Cl4 N8 O16 Ru4 S2'
_chemical_formula_weight         2294.09
_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                96.213(3)
_cell_angle_beta                 108.752(3)
_cell_angle_gamma                107.136(3)
_cell_formula_units_Z            1
_cell_length_a                   11.624(4)
_cell_length_b                   15.454(5)
_cell_length_c                   15.732(5)
_cell_measurement_reflns_used    5892
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.08
_cell_volume                     2492.1(14)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16633
_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         4.004
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1162.00
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.015
_refine_diff_density_max         3.02
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1086P)^2^+4.1513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1975
_reflns_number_gt                5904
_reflns_number_total             8566
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic502513p_si_006.cif
_cod_data_source_block           '_Morita2'
_cod_depositor_comments
'Adding full bibliography for 4342238--4342248.cif.'
_cod_original_cell_volume        2492.1(13)
_cod_database_code               4342243