<i>trans</i>,<i>trans</i>,<i>trans</i>-1,4-Dimethoxy-2,3,5,8-tetrabromotetralin
Ísmail Çelik; Mehmet Akkurt; Ramazan Erenler; Osman Çakmak; Cem Cüneyt Ersanlı; Acta Crystallographica Section E 62 (2006) o4609–o4610; doi:10.1107/S1600536806037949

data_2210843
_publ_section_title
<i>trans</i>,<i>trans</i>,<i>trans</i>-1,4-Dimethoxy-2,3,5,8-tetrabromotetralin
_journal_coeditor_code           YA2026
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4609
_journal_page_last               o4610
_journal_paper_doi               10.1107/S1600536806037949
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C12 H12 Br4 O2'
_chemical_formula_moiety         'C12 H12 Br4 O2'
_chemical_formula_sum            'C12 H12 Br4 O2'
_chemical_formula_weight         507.82
_chemical_name_systematic
trans,trans,trans-1,4-Dimethoxy-2,3,5,8-tetrabromo-1,2,3,4-tetrahydronaphthalene
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 113.207(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.546(5)
_cell_length_b                   12.522(5)
_cell_length_c                   7.405(5)
_cell_measurement_reflns_used    4073
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.1
_cell_volume                     1495.3(12)
_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 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.142
_diffrn_reflns_av_sigmaI/netI    0.100
_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       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6748
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.1
_diffrn_reflns_theta_max         27.1
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.76
_exptl_absorpt_correction_T_max  0.203
_exptl_absorpt_correction_T_min  0.084
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.150
_refine_ls_R_factor_gt           0.070
_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^)+(0.0498P)^2^+0.9739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.124
_refine_ls_wR_factor_ref         0.150
_reflns_number_gt                797
_reflns_number_total             1611
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2026.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210843
_cod_database_fobs_code          2210843