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_7117058
_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_sum            'C70 H40 F8 N4 O18 Ru4'
_chemical_formula_weight         1781.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_audit_update_record
;
2015-02-20 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                80.126(11)
_cell_angle_beta                 79.263(11)
_cell_angle_gamma                74.635(10)
_cell_formula_units_Z            2
_cell_length_a                   10.551(3)
_cell_length_b                   13.573(4)
_cell_length_c                   30.865(5)
_cell_measurement_reflns_used    39122
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      5.00
_cell_volume                     4152.6(18)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'APEX (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'VESTA (K. Monma, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            33312
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.68
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.7421
_exptl_absorpt_correction_T_min  0.5695
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_platon_squeeze_details
;
The unit cell contains 2 methylene chloride and 2 nitrobenzene molecules 
which have been treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         16130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+7.9693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                12086
_reflns_number_total             16130
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5cc01633a2.cif
_cod_data_source_block           shelxl
_cod_database_code               7117058