5-Bromo-2-iodo-1,3-dimethylbenzene
Liu, Rui; Li, Yu-Hao; Luo, Wei; Liu, Shan; Zhu, Hong-Jun; Acta Crystallographica Section E 64 (2008) o219–o219; doi:10.1107/S1600536807064537

data_2217124
_publ_section_title
;
 5-Bromo-2-iodo-1,3-dimethylbenzene
;
_journal_coeditor_code           HK2404
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o219
_journal_page_last               o219
_journal_paper_doi               10.1107/S1600536807064537
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C8 H8 Br I'
_chemical_formula_moiety         'C8 H8 Br I'
_chemical_formula_sum            'C8 H8 Br I'
_chemical_formula_weight         310.94
_chemical_melting_point          307
_chemical_name_common            5-bromo-2-iodo-1,3-dimethylbenzene
_chemical_name_systematic
;
5-Bromo-2-iodo-1,3-dimethylbenzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.27(3)
_cell_angle_beta                 89.11(3)
_cell_angle_gamma                83.70(3)
_cell_formula_units_Z            6
_cell_length_a                   10.282(2)
_cell_length_b                   11.314(2)
_cell_length_c                   12.951(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1400.1(6)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'PLATON-10M (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
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_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
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_exptl_absorpt_coefficient_mu    7.640
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_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.10
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_refine_diff_density_min         -0.720
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5481
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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