12-Imino-12<i>H</i>-benzimidazo[2,1-<i>b</i>][1,3]benzothiazine–7,7,8,8-Tétracyano-<i>p</i>-quinodiméthane, IBB–TCNQ
Viossat, B.; Tomas, A.; Nguyen-Huy Dung; Mettey, Y.; Vierfond, J.-M.; Acta Crystallographica Section C 51 (1995) 1896–1898; doi:10.1107/S0108270195002472

data_2003942
_publ_section_title
;12-Imino-12<i>H</i>-benzimidazo[2,1-<i>b</i>][1,3]benzothiazine--7,7,8,8-T\'etracyano-<i>p</i>-quinodim\'ethane,
 IBB--TCNQ
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1896
_journal_page_last               1898
_journal_paper_doi               10.1107/S0108270195002472
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C26 H13 N7 S1'
_chemical_formula_sum            'C26 H13 N7 S'
_chemical_formula_weight         455.49
_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_type_scat_source           IntTabIV
_cell_angle_alpha                81.26(3)
_cell_angle_beta                 86.34(3)
_cell_angle_gamma                88.78(4)
_cell_formula_units_Z            2
_cell_length_a                   19.950(9)
_cell_length_b                   7.048(3)
_cell_length_c                   7.650
_cell_measurement_reflns_used    27
_cell_measurement_temperature    300
_cell_measurement_theta_max      18.11
_cell_measurement_theta_min      4.09
_cell_volume                     1060.9(7)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4068
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            noire
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_density_meas      1.41
_exptl_crystal_density_method    flottaison
_exptl_crystal_description       plaquette
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.82
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     347
_refine_ls_number_reflns         2026
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          2026
_reflns_number_total             4068
_reflns_observed_criterion       I>4\s(I)
_cod_data_source_file            pa1168.cif
_cod_data_source_block           pa1168a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1061.10(10)
_cod_original_formula_sum        'C26 H13 N7 S1'
_cod_database_code               2003942