Tuning of Stepwise Neutral-Ionic Transitions by Acceptor Site Doping in Alternating Donor/Acceptor Chains.
Nakabayashi, Keita; Nishio, Masaki; Miyasaka, Hitoshi; Inorganic chemistry 55 (2016) 2473–2480; doi:10.1021/acs.inorgchem.5b02858

data_4347190
_publ_section_title
;
 Tuning of Stepwise Neutral-Ionic Transitions by Acceptor Site Doping in
 Alternating Donor/Acceptor Chains.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2473
_journal_page_last               2480
_journal_paper_doi               10.1021/acs.inorgchem.5b02858
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C70 H52 F16 N4 O10 Ru2'
_chemical_formula_sum            'C70 H52 F16 N4 O10 Ru2'
_chemical_formula_weight         1615.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                88.253(17)
_cell_angle_beta                 70.490(13)
_cell_angle_gamma                88.656(17)
_cell_formula_units_Z            1
_cell_length_a                   10.636(4)
_cell_length_b                   10.845(5)
_cell_length_c                   15.399(6)
_cell_measurement_reflns_used    4858
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.34
_cell_volume                     1673.3(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.953
_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  0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13504
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_min         4.021
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             812.00
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.26
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7261
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0341P)^2^+4.3271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4872
_reflns_number_total             7261
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic5b02858_si_002.cif
_cod_data_source_block           '_Ru2-2356-MeO'
_cod_original_cell_volume        1673.1(12)
_cod_database_code               4347190
_shelx_res_checksum              36511
_shelx_hkl_checksum              11491