Stepwise Neutral-Ionic Phase Transitions in a Covalently Bonded Donor/Acceptor Chain Compound
Hitoshi Miyasaka; Natsuko Motokawa; Tamiko Chiyo; Miho Takemura; Masahiro Yamashita; Hajime Sagayama; Taka-hisa Arima; Journal of the American Chemical Society 133 (2011) 5338–5345; doi:10.1021/ja110007u

data_4105902
_publ_section_title
;
 Stepwise Neutral-Ionic Phase Transitions in a Covalently Bonded
 Donor/Acceptor Chain Compound
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5338
_journal_page_last               5345
_journal_paper_doi               10.1021/ja110007u
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C54 H32 F16 N4 O8 Ru2 '
_chemical_formula_sum            'C54 H32 F16 N4 O8 Ru2'
_chemical_formula_weight         1370.98
_space_group_IT_number           14
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.265(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.760(5)
_cell_length_b                   10.519(3)
_cell_length_c                   17.152(6)
_cell_measurement_reflns_used    6891
_cell_measurement_temperature    107.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2641.6(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      107.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20767
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       prism
_exptl_crystal_F_000             1360.00
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.99
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5983
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0418P)^2^+7.9307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                4768
_reflns_number_total             5983
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja110007u_si_002.cif
_cod_data_source_block           '__Ru2-2356F4-DMDCNQI_107K'
_cod_original_cell_volume        2641.7(15)
_cod_original_formula_sum        'C54 H32 F16 N4 O8 Ru2 '
_cod_database_code               4105902