Bis(2-bromo-5-methylphenoxy)methane
Niu, Jun-long; Wang, Xia; Zhang, Lin-bao; Song, Mao-ping; Acta Crystallographica Section E 67 (2011) o2539–; doi:10.1107/S1600536811034805

data_2231528
_publ_section_title
;
 Bis(2-bromo-5-methylphenoxy)methane
;
_journal_coeditor_code           HB6383
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2539
_journal_paper_doi               10.1107/S1600536811034805
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H14 Br2 O2'
_chemical_formula_moiety         'C15 H14 Br2 O2'
_chemical_formula_sum            'C15 H14 Br2 O2'
_chemical_formula_weight         386.08
_chemical_name_systematic
;
Bis(2-bromo-5-methylphenoxy)methane
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7752(11)
_cell_length_b                   15.8690(17)
_cell_length_c                   4.3272(10)
_cell_measurement_reflns_used    443
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      69.91
_cell_measurement_theta_min      4.10
_cell_volume                     739.9(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       \w
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            1505
_diffrn_reflns_theta_full        66.93
_diffrn_reflns_theta_max         66.93
_diffrn_reflns_theta_min         4.96
_exptl_absorpt_coefficient_mu    6.910
_exptl_absorpt_correction_T_max  0.2310
_exptl_absorpt_correction_T_min  0.1959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.412
_refine_ls_abs_structure_details 'Flack (1983), 212 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.11(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                754
_reflns_number_total             1022
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6383.cif
_cod_data_source_block           I
_cod_database_code               2231528
_cod_database_fobs_code          2231528