α,α,α,2,3,4,5,6-Octafluoroacetanilide
Mahoui, A.; Lapasset, J.; Moret, J.; Acta Crystallographica Section C 52 (1996) 2583–2585; doi:10.1107/S0108270196005689

data_2005543
_publ_section_title
;
 \a,\a,\a,2,3,4,5,6-Octafluoroacetanilide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2583
_journal_page_last               2585
_journal_paper_doi               10.1107/S0108270196005689
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C8 H1 F8 N1 O1'
_chemical_formula_structural     'C6 F5 N H C O C F3'
_chemical_formula_sum            'C8 H F8 N O'
_chemical_formula_weight         279.10
_chemical_name_systematic
;
 N-(pentafluoro-phenyl)-trifluoro-acetamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 98.20(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.23(3)
_cell_length_b                   9.66(3)
_cell_length_c                   8.89(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      34
_cell_volume                     955(5)
_computing_cell_refinement       'Enraf-Nonius CAD-3 software'
_computing_data_collection       'Enraf-Nonius CAD-3 software'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-3'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.4750
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1395
_diffrn_reflns_theta_max         65.97
_diffrn_reflns_theta_min         3.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.171
_exptl_absorpt_correction_T_max  0.7811
_exptl_absorpt_correction_T_min  0.6293
_exptl_absorpt_correction_type   'gaussian (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'transparent prism'
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.193
_refine_ls_extinction_coef       0.0311(19)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_obs          0.0476
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0599P)^2^ + 0.6965P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1234
_refine_ls_wR_factor_obs         0.1205
_reflns_number_observed          1269
_reflns_number_total             1723
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1226.cif
_cod_data_source_block           Compound
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005543