[4-(Trifluoromethyl)phenyl]acetonitrile
Boitsov, Stepan; Songstad, Jon; Törnroos, Karl W.; Acta Crystallographica Section C 58 (2002) o145–o147; doi:10.1107/S0108270102000707

data_2012576
_publ_section_title
;
 [4-(Trifluoromethyl)phenyl]acetonitrile
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o145
_journal_page_last               o147
_journal_paper_doi               10.1107/S0108270102000707
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C9 H6 F3 N'
_chemical_formula_moiety         'C9 H6 F3 N'
_chemical_formula_sum            'C9 H6 F3 N'
_chemical_formula_weight         185.15
_chemical_melting_point          321.6(5)
_chemical_name_common            4-Trifluoromethylphenylacetonitrile
_chemical_name_systematic
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 [4-(trifluoromethyl)phenyl]acetonitrile
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 94.67(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9085(15)
_cell_length_b                   5.5168(7)
_cell_length_c                   12.2376(15)
_cell_measurement_reflns_used    4798
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.3
_cell_volume                     801.30(18)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001a)'
_computing_publication_material  'SHELXTL/PC and PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2001b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 2.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker AXS SMART 2K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0444
_diffrn_reflns_av_sigmaI/netI    .0290
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11234
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_number         149
_exptl_absorpt_coefficient_mu    .140
_exptl_absorpt_correction_T_max  .991
_exptl_absorpt_correction_T_min  .937
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL/PC; Sheldrick 2001a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             376
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .124
_exptl_crystal_size_min          .100
_refine_diff_density_max         .47
_refine_diff_density_min         -.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          .0556
_refine_ls_R_factor_gt           .0439
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0895P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1187
_refine_ls_wR_factor_ref         .1248
_reflns_number_gt                1541
_reflns_number_total             1984
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1095.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '48-49\% C' was changed to '321.6(5)'
- it was converted from degrees Celsius(C) to Kelvins(K), 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 '48-49\% C' was changed to '321.6(5)'
- it was converted from degrees Celsius(C) to Kelvins(K), 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        801.30(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012576
_cod_database_fobs_code          2012576