(<i>Z</i>,<i>Z</i>)-5-Chloro-1,1,1,6,6,6-hexafluoro-3,4-diaza-4-hexen-2-one oxime, formed by the action of hydroxylamine on 2,5-dichlorohexafluoro-3,4-diazahexa-2,4-diene
Abdul-Ghani, M.; Pritchard, R.G.; Tipping, A.E.; Acta Crystallographica Section C 50 (1994) 721–722; doi:10.1107/S0108270193012326

data_2009713
_publ_section_title
;
 (<i>Z</i>,<i>Z</i>)-5-Chloro-1,1,1,6,6,6-hexafluoro-3,4-diaza-4-hexen-2-one
 oxime, formed by the action of hydroxylamine on
 2,5-dichlorohexafluoro-3,4-diazahexa-2,4-diene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              721
_journal_page_last               722
_journal_paper_doi               10.1107/S0108270193012326
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C4 H2 Cl F6 N3 O'
_chemical_formula_sum            'C4 H2 Cl F6 N3 O'
_chemical_formula_weight         257.52
_chemical_melting_point          392.0(10)
_chemical_name_systematic
;
(ZZ)-2-Chloro-1,1,1,6,6,6-hexafluoro-3,4-diazahex-2-en-5-one oxime
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.08(3)
_cell_angle_beta                 81.69(4)
_cell_angle_gamma                83.08(4)
_cell_formula_units_Z            2
_cell_length_a                   5.141(3)
_cell_length_b                   6.916(2)
_cell_length_c                   13.250(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      8.5
_cell_measurement_theta_min      6.4
_cell_volume                     448.7(3)
_computing_cell_refinement
'CAD-4 Diffractometer Control (Enraf-Nonius,1989)'
_computing_data_collection
'CAD-4 Diffractometer Control (Enraf-Nonius,1989)'
_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    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1610
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  ' 180 '
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.4967
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_description       prism
_exptl_crystal_F_000             252.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         -0.24371
_refine_diff_density_min         0.26512
_refine_ls_goodness_of_fit_obs   2.402
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         810
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0540
_refine_ls_shift/esd_max         0.0021
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0580
_reflns_number_observed          810
_reflns_number_total             1545
_reflns_observed_criterion       3sigmaI
_cod_data_source_file            hu1073.cif
_cod_data_source_block           U166
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '391-393 K' was changed to
'392.0(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 '391-393 K' was changed to
'392.0(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        448.8(7)
_cod_database_code               2009713