1-Bromo-2,3,6-trichloro-4,5-dimethoxybenzene
Song, Yang; Parkin, Sean; Lehmler, Hans-Joachim; Acta Crystallographica Section E 66 (2010) o487–; doi:10.1107/S1600536810002977

data_2225080
_publ_section_title
;
 1-Bromo-2,3,6-trichloro-4,5-dimethoxybenzene
;
_journal_coeditor_code           OM2317
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o487
_journal_paper_doi               10.1107/S1600536810002977
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C8 H6 Br Cl3 O2'
_chemical_formula_moiety         'C8 H6 Br Cl3 O2'
_chemical_formula_sum            'C8 H6 Br Cl3 O2'
_chemical_formula_weight         320.39
_chemical_name_systematic
;
1-Bromo-2,3,6-trichloro-4,5-dimethoxybenzene
;
_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                62.256(3)
_cell_angle_beta                 75.358(4)
_cell_angle_gamma                75.133(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7885(7)
_cell_length_b                   8.8600(7)
_cell_length_c                   9.1523(8)
_cell_measurement_reflns_used    5684
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      66.09
_cell_measurement_theta_min      5.53
_cell_volume                     533.64(8)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELX97 (Sheldrick, 2008) and local procedures
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'graded multilayer optics'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6588
_diffrn_reflns_theta_full        67.36
_diffrn_reflns_theta_max         67.36
_diffrn_reflns_theta_min         5.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.937
_exptl_absorpt_correction_T_max  0.434
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.520
_refine_ls_extinction_coef       0.0232(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1828
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.7260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                1720
_reflns_number_total             1828
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2317.cif
_cod_data_source_block           I
_cod_database_code               2225080
_cod_database_fobs_code          2225080