Inducing structural polarity using fluorinated organics: X-ray crystal structures of p-XC6F4CN (X = Cl, Br, I)Electronic supplementary data (ESI) available: the crystal structure of p-BrC6F4CN in .pdb format. See http://www.rsc.org/suppdata/cc/b1/b107665p/
Bond, Andrew D.; Griffiths, Joanna; Rawson, Jeremy M.; Hulliger, Jürg; Chemical Communications  (2001) 2488–; doi:10.1039/b107665p

data_7114976
_publ_section_title
;
 Inducing structural polarity using fluorinated organics: X-ray crystal
 structures of p-XC6F4CN (X = Cl, Br, I)Electronic supplementary data
 (ESI) available: the crystal structure of p-BrC6F4CN in .pdb format. See
 http://www.rsc.org/suppdata/cc/b1/b107665p/
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2488
_journal_paper_doi               10.1039/b107665p
_journal_year                    2001
_chemical_formula_moiety         'C7 F4 I N'
_chemical_formula_sum            'C7 F4 I N'
_chemical_formula_weight         300.98
_chemical_name_systematic
; 
4-iodo-2,3,5,6-fluoro-benzonitrile 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.252(2)
_cell_length_b                   8.5160(6)
_cell_length_c                   6.1817(7)
_cell_measurement_reflns_used    12567
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     802.92(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4924
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.003
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1699
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                1298
_reflns_number_total             1699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107665p.txt
_cod_data_source_block           jr0040a
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7114976