1,4-Dibromo-2,5-dibutoxybenzene
Teh, Chin Hoong; Mat Salleh, Muhammad; Mohamed Tahir, Mohamed Ibrahim; Daik, Rusli; Kassim, Mohammad B.; Acta Crystallographica Section E 68 (2012) o2683–; doi:10.1107/S1600536812033338

data_2236221
_publ_section_title
;
 1,4-Dibromo-2,5-dibutoxybenzene
;
_journal_coeditor_code           GK2508
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2683
_journal_paper_doi               10.1107/S1600536812033338
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H20 Br2 O2'
_chemical_formula_moiety         'C14 H20 Br2 O2'
_chemical_formula_sum            'C14 H20 Br2 O2'
_chemical_formula_weight         380.10
_chemical_melting_point_gt       343
_chemical_melting_point_lt       345
_chemical_name_systematic
;
1,4-Dibromo-2,5-dibutoxybenzene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.461(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3685(4)
_cell_length_b                   12.6395(5)
_cell_length_c                   7.1083(3)
_cell_measurement_reflns_used    2679
_cell_measurement_temperature    150
_cell_measurement_theta_max      71
_cell_measurement_theta_min      3
_cell_volume                     747.10(6)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5426
_diffrn_reflns_theta_full        71.58
_diffrn_reflns_theta_max         71.58
_diffrn_reflns_theta_min         5.32
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.821
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.4756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                1303
_reflns_number_total             1442
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2508.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236221
_cod_database_fobs_code          2236221