Pentafluorobenzonitrile
Bond, Andrew D.; Davies, John E.; Griffiths, Joanne; Rawson, Jeremy M.; Acta Crystallographica Section E 57 (2001) o231–o233; doi:10.1107/S1600536801002641

data_2200234
_publ_section_title
;
 Pentafluorobenzonitrile
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o231
_journal_page_last               o233
_journal_paper_doi               10.1107/S1600536801002641
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C7 F5 N'
_chemical_formula_moiety         'C7 F5 N'
_chemical_formula_sum            'C7 F5 N'
_chemical_formula_weight         193.08
_chemical_melting_point          268
_chemical_name_common            Pentafluorobenzonitrile
_chemical_name_systematic        Pentafluorobenzonitrile
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.6864(5)
_cell_length_b                   9.5175(3)
_cell_length_c                   18.3480(12)
_cell_measurement_reflns_used    2861
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.0
_cell_volume                     1342.25(13)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 1998)'
_computing_data_reduction
;
HKL DENZO and SCALEPACK
;
_computing_molecular_graphics    'XP (Sheldrick, 1993)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally-mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0521
_diffrn_reflns_av_sigmaI/netI    .0308
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4072
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .213
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             752
_exptl_crystal_size_rad          .35
_refine_diff_density_max         .251
_refine_diff_density_min         -.242
_refine_ls_extinction_coef       .016(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_all   1.118
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.410
_refine_ls_R_factor_all          .0440
_refine_ls_R_factor_gt           .0365
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w = 1/[\s^2^(Fo^2^)+(0.0592P)^2^+0.5299P] where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1357
_refine_ls_wR_factor_ref         .1076
_reflns_number_gt                732
_reflns_number_total             820
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wn6003.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2200234
_cod_database_fobs_code          2200234