(<i>Z</i>,<i>Z</i>)-5-Anilino-1,1,1,6,6,6-hexafluoro-3,4-diazahexa-2,4-diene-2-amine
Abdul-Ghani, Mohamad; Beagley, Brian; Pritchard, Robin G.; Tipping, Anthony E.; Acta Crystallographica Section C 50 (1994) 1492–1494; doi:10.1107/S0108270194003720

data_2010041
_publ_contact_author
;
        Dr Brian Beagley
        Department of Chemistry
        University of Manchester Institute of Science and Technology
        PO Box 88
        Manchester M60 1QD
        England
;
_publ_section_title
(<i>Z</i>,<i>Z</i>)-5-Anilino-1,1,1,6,6,6-hexafluoro-3,4-diazahexa-2,4-diene-2-amine
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1492
_journal_page_last               1494
_journal_paper_doi               10.1107/S0108270194003720
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C10 H8 F6 N4'
_chemical_formula_sum            'C10 H8 F6 N4'
_chemical_formula_weight         298.19
_chemical_melting_point          384
_chemical_name_systematic
' (Z,Z)-5-anilino-1,1,1,6,6,6-hexafluoro-3,4-diazahexa-2,4-diene-2-amine'
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.480(2)
_cell_length_b                   9.480(2)
_cell_length_c                   24.792(2)
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_cell_measurement_temperature    296
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      6.5
_cell_volume                     1929.6(6)
_computing_cell_refinement       'CAD-4 software'
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_computing_publication_material  'CIF (Hall, Allen & Brown, 1991)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_structure_solution    'see text'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_diff_density_max         .24
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     188
_refine_ls_number_reflns         773
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .065
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = default scheme in TEXSAN (Molecular Structure Corporation, 1985)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .030
_reflns_number_observed          773
_reflns_number_total             2075
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            hu1096.cif
_cod_data_source_block           u170
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = default scheme in TEXSAN
(Molecular Structure Corporation, 1985)' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = default scheme in TEXSAN (Molecular Structure
Corporation, 1985)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1929.0(10)
_cod_database_code               2010041