Charge-order driven proton arrangement in a hydrogen-bonded charge-transfer complex based on a pyridyl-substituted TTF derivative
Sang Chul Lee; Akira Ueda; Hiromichi Kamo; Kazuyuki Takahashi; Mikio Uruichi; Kaoru Yamamoto; Kyuya Yakushi; Akiko Nakao; Reiji Kumai; Kensuke Kobayashi; Hironori Nakao; Youichi Murakami; Hatsumi Mori; Chem.Commun. 48 (2012) 8673–; doi:10.1039/c2cc34296k

data_7108213
_publ_section_title
;
 Charge-order driven proton arrangement in a hydrogen-bonded
 charge-transfer complex based on a pyridyl-substituted TTF derivative
;
_journal_name_full               Chem.Commun.
_journal_page_first              8673
_journal_paper_doi               10.1039/c2cc34296k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C48 H18 F8 N11 S8'
_chemical_formula_sum            'C48 H18 F8 N11 S8'
_chemical_formula_weight         1157.21
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.8755(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   22.0041(4)
_cell_length_b                   7.0211(4)
_cell_length_c                   31.0684(7)
_cell_measurement_reflns_used    19490
_cell_measurement_temperature    293
_cell_measurement_theta_max      45.59
_cell_measurement_theta_min      2.38
_cell_volume                     4774.6(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.745
_diffrn_measured_fraction_theta_max 0.745
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            22472
_diffrn_reflns_theta_full        45.58
_diffrn_reflns_theta_max         45.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2332.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     680
_refine_ls_number_reflns         10840
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0853P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                5981
_reflns_number_total             10840
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2cc34296k.txt
_cod_data_source_block           CTcomplex
_cod_database_code               7108213