1-Bromo-2,3,5,6-tetrafluoro-4-nitrobenzene
Stein, Mario; Schwarzer, Anke; Hulliger, Jürg; Weber, Edwin; Acta Crystallographica Section E 67 (2011) o1655–; doi:10.1107/S160053681102201X

data_2230877
_publ_section_title
;
 1-Bromo-2,3,5,6-tetrafluoro-4-nitrobenzene
;
_journal_coeditor_code           SU2278
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1655
_journal_paper_doi               10.1107/S160053681102201X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C6 Br F4 N O2'
_chemical_formula_moiety         'C6 Br F4 N O2'
_chemical_formula_sum            'C6 Br F4 N O2'
_chemical_formula_weight         273.98
_chemical_name_common
;
1-Bromo-2,3,5,6-tetrafluoro-4-nitrobenzene
;
_chemical_name_systematic
;
1-Bromo-2,3,5,6-tetrafluoro-4-nitrobenzene
;
_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_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                   5.6718(3)
_cell_length_b                   10.9476(6)
_cell_length_c                   12.2652(8)
_cell_measurement_reflns_used    2319
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      32.77
_cell_measurement_theta_min      3.72
_cell_volume                     761.58(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4314
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    5.441
_exptl_absorpt_correction_T_max  0.6122
_exptl_absorpt_correction_T_min  0.5359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.534
_refine_ls_abs_structure_details 'Flack (1983), 636 Friedel pairs'
_refine_ls_abs_structure_Flack   0.026(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1550
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0208P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                1447
_reflns_number_total             1550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su2278.cif
_cod_data_source_block           I
_cod_database_code               2230877
_cod_database_fobs_code          2230877