Crystal structure of 4'-bromo-2,3,5,6-tetrafluorobiphenyl-4-carbonitrile
Heckel, Ricarda; Hulliger, Jürg; Schwarzer, Anke; Weber, Edwin; Acta Crystallographica Section E 71 (2015) o347–o348; doi:10.1107/S2056989015007847

data_2240634
_publ_section_title
;
 Crystal structure of 4'-bromo-2,3,5,6-tetrafluorobiphenyl-4-carbonitrile
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o347
_journal_page_last               o348
_journal_paper_doi               10.1107/S2056989015007847
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C13 H4 Br F4 N'
_chemical_formula_moiety         'C13 H4 Br F4 N'
_chemical_formula_sum            'C13 H4 Br F4 N'
_chemical_formula_weight         330.08
_chemical_name_systematic
;
4'-Bromo-2,3,5,6-tetrafluorobiphenyl-4-carbonitrile
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3560(15)
_cell_length_b                   12.107(2)
_cell_length_c                   12.723(3)
_cell_measurement_reflns_used    4750
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      3.21
_cell_volume                     1133.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008)
;
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 2012), <i>publCIF</i> (Westrip, 2010)
and <i>SHELXLE</i>
(H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_refinement
;
SHELXL2012 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18347
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.801
_diffrn_reflns_theta_min         2.322
_exptl_absorpt_coefficient_mu    3.663
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_description       splitter
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.493
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.097
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.311
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.011(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0144P)^2^]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                2930
_reflns_number_total             3234
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2464sup1.cif
_cod_data_source_block           I
_cod_database_code               2240634
_cod_database_fobs_code          2240634
_shelx_estimated_absorpt_t_min   0.265
_shelx_estimated_absorpt_t_max   0.718
_shelx_hkl_checksum              37804
_shelx_res_checksum              91694
_shelxl_version_number           .000002012