An ionicity diagram for the family of [{Ru2(CF3CO2)4}2(TCNQRx)] (TCNQRx = R-substituted 7,7,8,8-tetracyano-p-quinodimethane)
Nakabayashi, Keita; Nishio, Masaki; Kubo, Keiko; Kosaka, Wataru; Miyasaka, Hitoshi; Dalton Transactions 41 (2012) 6072–; doi:10.1039/c2dt30365e

data_7019034
_publ_section_title
;
 An ionicity diagram for the family of [{Ru2(CF3CO2)4}2(TCNQRx)] (TCNQRx =
 R-substituted 7,7,8,8-tetracyano-p-quinodimethane)
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              6072
_journal_paper_doi               10.1039/c2dt30365e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C51 H29 Cl3 F24 N4 O16 Ru4'
_chemical_formula_sum            'C51 H29 Cl3 F24 N4 O16 Ru4'
_chemical_formula_weight         1920.41
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 117.872(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   16.890(4)
_cell_length_b                   20.759(4)
_cell_length_c                   12.145(3)
_cell_measurement_reflns_used    5891
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.42
_cell_volume                     3764.3(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_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  0.0177
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12101
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            darkgreen
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1868.00
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.043
_platon_squeeze_details
;
;
_refine_diff_density_max         2.750
_refine_diff_density_min         -1.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3339
_refine_ls_number_restraints     191
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0682P)^2^+27.0100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                3035
_reflns_number_total             3340
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2dt30365e.txt
_cod_data_source_block           '_Ru2-CF3CO2-TCNQMe2'
_cod_original_cell_volume        3764.4(13)
_cod_database_code               7019034