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_4105903
_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_sum            'C54 H32 F16 N4 O8 Ru2'
_chemical_formula_weight         1370.98
_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
_cell_angle_alpha                121.201(2)
_cell_angle_beta                 96.222(10)
_cell_angle_gamma                90.121(4)
_cell_formula_units_Z            4
_cell_length_a                   14.803(2)
_cell_length_b                   21.2201(4)
_cell_length_c                   20.4174(9)
_cell_measurement_temperature    240(2)
_cell_volume                     5440.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.739
_diffrn_measured_fraction_theta_max 0.739
_diffrn_radiation_monochromator  silicon111
_diffrn_radiation_wavelength     0.68850
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30704
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.9362
_exptl_absorpt_correction_T_min  0.9362
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_F_000             2720
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.00385(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1498
_refine_ls_number_reflns         14713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.412
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+8.2521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                8684
_reflns_number_total             14713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja110007u_si_003.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        5440.6(9)
_cod_database_code               4105903