<i>trans,cis,trans</i>-1,2,3,4,9,10-Hexabromo-1,2,3,4-tetrahydroanthracene
Hökelek, Tuncer; Tutar, Ahmet; Çakmak, Osman; Acta Crystallographica Section E 58 (2002) o10–o12; doi:10.1107/S160053680102061X

data_2200947
_publ_section_title
;
 <i>trans,cis,trans</i>-1,2,3,4,9,10-Hexabromo-1,2,3,4-tetrahydroanthracene
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o10
_journal_page_last               o12
_journal_paper_doi               10.1107/S160053680102061X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C14 H8 Br6'
_chemical_formula_moiety         'C14 H8 Br6'
_chemical_formula_structural     'C14 H8 Br6'
_chemical_formula_sum            'C14 H8 Br6'
_chemical_formula_weight         655.60
_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                79.759(5)
_cell_angle_beta                 82.136(6)
_cell_angle_gamma                72.503(5)
_cell_formula_units_Z            2
_cell_length_a                   7.9289(10)
_cell_length_b                   8.4017(10)
_cell_length_c                   13.2850(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      9
_cell_volume                     827.32(16)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0218
_diffrn_reflns_av_sigmaI/netI    .0590
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3596
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.545
_exptl_absorpt_correction_T_max  .234
_exptl_absorpt_correction_T_min  .190
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             604
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .576
_refine_diff_density_min         -.687
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          .0867
_refine_ls_R_factor_gt           .0331
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0320P)^2^+1.4128P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0694
_refine_ls_wR_factor_ref         .0804
_reflns_number_gt                2228
_reflns_number_total             3347
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6099.cif
_cod_data_source_block           I
_cod_original_cell_volume        827.31(14)
_cod_database_code               2200947
_cod_database_fobs_code          2200947