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_7108215
_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         'C11 H8 B F4 N O S4'
_chemical_formula_sum            'C11 H8 B F4 N O S4'
_chemical_formula_weight         385.23
_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
_cell_angle_alpha                90.83(3)
_cell_angle_beta                 96.20(3)
_cell_angle_gamma                92.08(2)
_cell_formula_units_Z            2
_cell_length_a                   6.801(4)
_cell_length_b                   7.939(5)
_cell_length_c                   14.424(8)
_cell_measurement_reflns_used    2337
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      3.19
_cell_volume                     773.6(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_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    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1294
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8347
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             388.00
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3462
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2171
_reflns_number_gt                1756
_reflns_number_total             3462
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2cc34296k.txt
_cod_data_source_block           protonatedBF4salt
_cod_database_code               7108215