Template-directed growth of <i>p</i>-bromoiodobenzene
Hiremath, Rupa; Sarjeant, Amy A.; Swift, Jennifer A.; Acta Crystallographica Section E 61 (2005) o3822–o3824; doi:10.1107/S1600536805033234

data_2207219
_publ_section_title
;
 Template-directed growth of <i>p</i>-bromoiodobenzene
;
_journal_coeditor_code           FL6191
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3822
_journal_page_last               o3824
_journal_paper_doi               10.1107/S1600536805033234
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C6 H4 Br I'
_chemical_formula_moiety         'C6 H4 Br I'
_chemical_formula_sum            'C6 H4 Br I'
_chemical_formula_weight         282.90
_chemical_name_systematic
;
p-Bromoiodobenzene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.301(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.1120(6)
_cell_length_b                   5.7936(8)
_cell_length_c                   14.931(2)
_cell_measurement_reflns_used    2165
_cell_measurement_temperature    110
_cell_measurement_theta_max      32.57
_cell_measurement_theta_min      2.76
_cell_volume                     352.82(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 15.9890
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  'Oxford Xcalibur3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2583
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         4.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    10.09099
_exptl_absorpt_correction_T_max  0.65211
_exptl_absorpt_correction_T_min  0.18218
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(CrysAlis RED; Oxford Diffraction, 2005; Clark & Reid, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.20000
_exptl_crystal_size_mid          0.09765
_exptl_crystal_size_min          0.01928
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.665
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.3465P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                772
_reflns_number_total             882
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6191.cif
_cod_data_source_block           I
_cod_original_cell_volume        352.83(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207219
_cod_database_fobs_code          2207219