A charge-disproportionate ordered state with delta = 0.75 in a chemically sensitive donor/acceptor D^delta^+2A^2delta-^ layered framework
Hiroki Fukunaga; Takafumi Yoshino; Hajime Sagayama; Jun-ichi Yamaura; Taka-hisa Arima; Wataru Kosaka; Hitoshi Miyasaka; Chem.Commun. 51 (2015) 7795–; doi:10.1039/C5cc01633A

data_7117057
_publ_section_title
;
 A charge-disproportionate ordered state with delta = 0.75 in a chemically
 sensitive donor/acceptor D^delta^+2A^2delta-^ layered framework
;
_journal_name_full               Chem.Commun.
_journal_page_first              7795
_journal_paper_doi               10.1039/C5cc01633A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C74 H48 Cl8 F8 N4 O18 Ru4'
_chemical_formula_sum            'C74 H48 Cl8 F8 N4 O18 Ru4'
_chemical_formula_weight         2121.10
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_update_record
;
2015-02-20 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                82.602(9)
_cell_angle_beta                 79.222(8)
_cell_angle_gamma                82.472(8)
_cell_formula_units_Z            1
_cell_length_a                   9.994(3)
_cell_length_b                   14.265(5)
_cell_length_c                   14.433(4)
_cell_measurement_reflns_used    6181
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.06
_cell_volume                     1992.4(11)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0197
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13300
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048.00
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.910
_refine_diff_density_min         -1.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     586
_refine_ls_number_reflns         6823
_refine_ls_number_restraints     302
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1080P)^2^+2.5106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                5571
_reflns_number_total             6825
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5cc01633a2.cif
_cod_data_source_block           '_100701_kubo'
_cod_original_cell_volume        1992.5(10)
_cod_database_code               7117057