<i>trans,trans,trans</i>-2,3,5,8-Tetrabromo-1,4-dihydroxy-1,2,3,4-tetrahydronaphthalene
Mehmet Akkurt; Ísmail Çelik; Ramazan Erenler; Osman Çakmak; Cem Cüneyt Ersanlı; Orhan Büyükgüngör; Acta Crystallographica Section E 60 (2004) o2096–o2098; doi:10.1107/S1600536804026042

data_2204570
_publ_section_title
<i>trans,trans,trans</i>-2,3,5,8-Tetrabromo-1,4-dihydroxy-1,2,3,4-tetrahydronaphthalene
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2096
_journal_page_last               o2098
_journal_paper_doi               10.1107/S1600536804026042
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C10 H8 Br4 O2'
_chemical_formula_moiety         'C10 H8 Br4 O2'
_chemical_formula_sum            'C10 H8 Br4 O2'
_chemical_formula_weight         479.76
_chemical_name_systematic
;
trans,trans,trans-2,3,5,8-Tetrabromo-1,4-dihydroxy-1,2,3,4-
tetrahydronaphthalene
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.8495(9)
_cell_length_b                   12.1086(9)
_cell_length_c                   12.3570(7)
_cell_measurement_reflns_used    3257
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      1.68
_cell_volume                     2521.1(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15995
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        28.79
_diffrn_reflns_theta_max         28.79
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    12.751
_exptl_absorpt_correction_T_max  0.3099
_exptl_absorpt_correction_T_min  0.0450
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.407
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.730
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0198P)^2^+5.027P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                2283
_reflns_number_total             3257
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6017.cif
_cod_data_source_block           II
_cod_database_code               2204570