(<i>Z</i>,<i>Z</i>)-5-Chloro-1,1,1,6,6,6-hexafluoro-3,4-diazahexa-2,4-diene-2-amine, in which the amino group is conjugated with a chain double bond
Abdul-Ghani, M.; Pritchard, R.G.; Tipping, A.E.; Acta Crystallographica Section C 50 (1994) 722–724; doi:10.1107/S0108270193012909

data_2009719
_publ_section_title
;(<i>Z</i>,<i>Z</i>)-5-Chloro-1,1,1,6,6,6-hexafluoro-3,4-diazahexa-2,4-diene-2-amine,
 in which the amino group is conjugated with a chain double bond
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              722
_journal_page_last               724
_journal_paper_doi               10.1107/S0108270193012909
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     ' C4 H2 F6 Cl1 N3'
_chemical_formula_moiety         ' C4 H2 Cl1 F6 N3'
_chemical_formula_structural     ' C4 H2 F6 Cl1 N3'
_chemical_formula_sum            'C4 H2 Cl F6 N3'
_chemical_formula_weight         241.52
_chemical_melting_point          332.0(10)
_chemical_name_systematic
;
(ZZ)-2-Amino-5-chloro-1,1,1,6,6,6-hexafluoro-3,4-diazahexa-2,4-diene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.52(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8.00
_cell_length_a                   10.487(3)
_cell_length_b                   9.215(2)
_cell_length_c                   17.472(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    233
_cell_measurement_theta_max      36.07
_cell_measurement_theta_min      16.10
_cell_volume                     1680.6(10)
_computing_cell_refinement       'Siemens/P3 Diffractometer Control'
_computing_data_collection       'Siemens/P3 Diffractometer Control'
_computing_data_reduction        'TEXSAN: PROCESS (MSC, 1985)'
_computing_molecular_graphics    'PLUTO (Motherwell and Clegg, 1978)'
_computing_publication_material  'TEXSAN: FINISH (MSC, 1985)'
_computing_structure_refinement  'TEXSAN: LS (MSC, 1985)'
_computing_structure_solution    'TEXSAN: Mithril (Gilmore, 1984)'
_diffrn_ambient_temperature      233
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       'omega/2theta scans with profile analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2997
_diffrn_reflns_theta_max         24.04
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0.80
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.5160
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_description       plate
_exptl_crystal_F_000             944.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.48509
_refine_diff_density_min         -0.35162
_refine_ls_extinction_coef       3.834E-7
_refine_ls_extinction_method     'Zachariasen type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.199
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         1203
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0574
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0578
_reflns_number_observed          1203
_reflns_number_total             2695
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1087.cif
_cod_data_source_block           GHAN2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '331-333 K' was changed to
'332.0(10)' - the average value was taken and precision was
estimated.

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

The following automatic conversions were performed:

'_chemical_melting_point' value '331-333 K ' was changed to
'332.0(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        1680.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C4 H2 Cl1 F6 N3'
_cod_database_code               2009719