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_4347187
_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         'C54 H32 F16 N4 O8.20 Ru2'
_chemical_formula_sum            'C54 H32 F16 N4 O8.2 Ru2'
_chemical_formula_weight         1374.18
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.203(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.778(3)
_cell_length_b                   10.573(2)
_cell_length_c                   17.125(4)
_cell_measurement_reflns_used    9218
_cell_measurement_temperature    97
_cell_measurement_theta_max      30.84
_cell_measurement_theta_min      2.27
_cell_volume                     2654.6(10)
_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    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      97
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0237
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21223
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1363.20
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.520
_refine_diff_density_min         -0.820
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6070
_refine_ls_number_restraints     24
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0381P)^2^+3.0720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                5495
_reflns_number_total             6070
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic5b02858_si_004.cif
_cod_data_source_block           130717_-180
_cod_original_cell_volume        2654.5(9)
_cod_original_formula_sum        'C54 H32 F16 N4 O8.20 Ru2'
_cod_database_code               4347187