Hydrogen-Bonded Charge-Transfer Complexes of TTF Containing a Uracil Moiety: Crystal Structures and Electronic Properties of the Hydrogen Cyananilate and TCNQ Complexes
Morita, Yasushi; Maki, Suguru; Ohmoto, Makoto; Kitagawa, Hiroshi; Okubo, Takashi; Mitani, Tadaoki; Nakasuji, Kazuhiro; Organic Letters 4 (2002) 2185–; doi:10.1021/ol020081z

data_1507442
_publ_section_title
;
 Hydrogen-Bonded Charge-Transfer Complexes of TTF Containing a Uracil
 Moiety:&#x2009; Crystal Structures and Electronic Properties of the
 Hydrogen Cyananilate and TCNQ Complexes
;
_journal_issue                   13
_journal_name_full               'Organic Letters'
_journal_page_first              2185
_journal_paper_doi               10.1021/ol020081z
_journal_volume                  4
_journal_year                    2002
_chemical_formula_moiety         'C14 H14 N2 O2 S4 '
_chemical_formula_sum            'C14 H14 N2 O2 S4'
_chemical_formula_weight         370.52
_chemical_melting_point          495.0(10)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Mon Apr 15 03:25:15 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 114.297(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9333(5)
_cell_length_b                   15.1525(6)
_cell_length_c                   11.1724(5)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     1686.95(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9440
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.578
_refine_ls_number_parameters     243
_refine_ls_number_reflns         2058
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.2042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                2058
_reflns_number_total             3868
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol020081z.cif
_cod_data_source_block           TnbU
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '494-496' was changed to '495.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1686.9(1)
_cod_original_formula_sum        'C14 H14 N2 O2 S4 '
_cod_database_code               1507442