The charge-transfer complex trans-STB–TCNQF4
Sato, Akane; Okada, Mizuho; Saito, Kazuya; Sorai, Michio; Acta Crystallographica Section C Crystal Structure Communications 57 (2001) 564–565; doi:10.1107/S0108270100019454

data_2011987
_publ_section_title              'The charge-transfer complex trans-STB--TCNQF4'
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section C Crystal Structure Communications'
_journal_page_first              564
_journal_page_last               565
_journal_paper_doi               10.1107/S0108270100019454
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C14 H12, C12 F4 N4'
_chemical_formula_sum            'C26 H12 F4 N4'
_chemical_formula_weight         456.40
_chemical_name_systematic
;
trans-stilbene - 2,2'-(2,3,5,6-tetrafluorobenzene-1,4-diylidene)-
propanedinitrile (1/1)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.555(2)
_cell_length_b                   6.287(2)
_cell_length_c                   17.295(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      29.4
_cell_volume                     1023.2(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'TEXSAN and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .015
_diffrn_reflns_av_sigmaI/netI    .0536
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2716
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        1.63
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .115
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             464.00
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .196
_refine_diff_density_min         -.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          .0870
_refine_ls_R_factor_gt           .0400
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0513P)^2^+0.1154P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1238
_reflns_number_gt                1463
_reflns_number_total             2347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            oa1110sup1.cif
_cod_data_source_block           oa1110
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011987