2,3-Dibromo-1-[4-(2,3-dibromo-4,5-dimethoxybenzyl)-2,5-dimethoxybenzyl]-4,5-dimethoxybenzene
Şahin, Ertan; Balaydın, Halis T.; Göksu, Süleyman; Menzek, Abdullah; Acta Crystallographica Section E 66 (2010) o3029–; doi:10.1107/S1600536810043758

data_2227462
_publ_section_title
;
 2,3-Dibromo-1-[4-(2,3-dibromo-4,5-dimethoxybenzyl)-2,5-dimethoxybenzyl]-4,5-dimethoxybenzene
;
_journal_coeditor_code           GK2308
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3029
_journal_paper_doi               10.1107/S1600536810043758
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H26 Br4 O6'
_chemical_formula_moiety         'C26 H26 Br4 O6'
_chemical_formula_sum            'C26 H26 Br4 O6'
_chemical_formula_weight         754.07
_chemical_name_systematic
;
2,3-Dibromo-1-[4-(2,3-dibromo-4,5-dimethoxybenzyl)-2,5-dimethoxybenzyl]-
4,5-dimethoxybenzene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 107.125(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   11.193(5)
_cell_length_b                   9.645(4)
_cell_length_c                   13.212(5)
_cell_measurement_reflns_used    6447
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3785
_cell_measurement_theta_min      2.6574
_cell_volume                     1363.1(10)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Rigaku R-AXIS RAPID-S
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27932
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    5.944
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.496
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.452
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.452
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0035P)^2^+2.9760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                2564
_reflns_number_total             2793
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2308.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227462
_cod_database_fobs_code          2227462