1-Trifluoroacetyl-3-trifluoromethyl-3a,8b-dihydro-1<i>H</i>,4<i>H</i>-indeno[1,2-<i>c</i>]pyrazole
Abdul-Ghani, M.; Pritchard, R. G.; Tipping, A. E.; Acta Crystallographica Section C 51 (1995) 770–772; doi:10.1107/S0108270194011881

data_2003364
_publ_section_title
1-Trifluoroacetyl-3-trifluoromethyl-3a,8b-dihydro-1<i>H</i>,4<i>H</i>-indeno[1,2-<i>c</i>]pyrazole
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              770
_journal_page_last               772
_journal_paper_doi               10.1107/S0108270194011881
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        ' synthesized at UMIST '
_chemical_formula_moiety         'C13 H8 F6 N2 O1'
_chemical_formula_structural     'C13 H8 F6 N2 O1'
_chemical_formula_sum            'C13 H8 F6 N2 O'
_chemical_formula_weight         322.21
_chemical_melting_point          379.0(10)
_chemical_name_systematic
1-Trifluoroacetyl-3-trifluoromethyl-3a,8b-dihydro-1H,4H-indeno[1,2-c]pyrazole
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.648(2)
_cell_length_b                   12.589(3)
_cell_length_c                   18.594(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    233
_cell_measurement_theta_max      21.3
_cell_measurement_theta_min      13.3
_cell_volume                     2492.5(9)
_computing_cell_refinement       'P3/PC Diffractometer Control Software'
_computing_data_collection
'P3/PC Diffractometer Control Software (Siemens, 1990)'
_computing_data_reduction
'PROCESS TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'FINISH TEXSAN'
_computing_structure_refinement  'LS TEXSAN'
_computing_structure_solution
'PROCESS TEXSAN (Molecular Structure Corporation, 1985)'
_diffrn_ambient_temperature      233
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2393
_diffrn_reflns_theta_max         24.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.164
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         1075
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0387
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0458
_reflns_number_observed          1075
_reflns_number_total             2393
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1130.cif
_cod_data_source_block           GHAN7z
_cod_depositor_comments
;
 Marking atoms 'F13A1', 'F13B1', 'F13C1' and 'F13A2', 'F13B2', 'F13C2'
 as belonging to disorder sites '1' and '2' with the occupancies of
 '0.67(3)' and '0.33(3)' respectively after consulting the original
 publication.

 Antanas Vaitkus,
 2017-09-05

The following automatic conversions were performed:

'_chemical_melting_point' value ' 378-380 ' was changed to
'379.0(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        2492.0(10)
_cod_original_sg_symbol_H-M      'P b c a   '
_cod_original_formula_sum        'C13 H8 F6 N2 O1'
_cod_database_code               2003364