Complexe de Tétracyanoquinodiméthane et 4-Amino-3,5-bis(2-pyridyle)-1,2,4-triazole (TCNQ:abpt)
Mernari, B.; El Azhar, M.; El Attari, H.; Lagrenée, M.; Pierrot, M.; Acta Crystallographica Section C 54 (1998) 1983–1986; doi:10.1107/S0108270198008427

data_2007947
_publ_contact_author
;
     M. Pierrot
     Laboratoire de Cristallochimie
     Faculte des Sciences  et Techniques de Saint Jerome
     Avenue Escadrille Normandie Niemen
     13397 Marseille Cedex 20
     France
;
_publ_section_title
;
 Complexe de T\'etracyanoquinodim\'ethane et
 4-Amino-3,5-bis(2-pyridyle)-1,2,4-triazole (TCNQ:abpt)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1983
_journal_page_last               1986
_journal_paper_doi               10.1107/S0108270198008427
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C12 H4 N4 , C12 H10 N6 '
_chemical_formula_sum            'C24 H14 N10'
_chemical_formula_weight         442.44
_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           'Waasmaier & Kirfel (1995)'
_cell_angle_alpha                82.4400(10)
_cell_angle_beta                 85.4100(10)
_cell_angle_gamma                67.9500(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4440(10)
_cell_length_b                   10.6760(10)
_cell_length_c                   11.4080(10)
_cell_measurement_reflns_used    12236
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      1
_cell_volume                     1056.22(18)
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        maXus
_computing_molecular_graphics    maXus
_computing_publication_material  maXus
_computing_structure_refinement  maXus
_computing_structure_solution    maXus
_diffrn_measurement_device       'Kappa CCD'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3430
_diffrn_reflns_theta_max         25.41
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Cube
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.211
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     313
_refine_ls_number_reflns         2648
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.0084
_refine_ls_shift/esd_mean        0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          2648
_reflns_number_total             3430
_reflns_observed_criterion       refl_observed_if_I_>_2.00_sigma(I)
_cod_data_source_file            gs1005.cif
_cod_data_source_block           gs1005
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 34 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1056.2(3)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_database_code               2007947