1,3-Bis(4-bromophenyl)propane
Peloquin, Andrew J.; Godman, Nicholas P.; Allison, Bruce D.; Balaich, Gary J.; Iacono, Scott T.; IUCrData 3 (2018) x180563–; doi:10.1107/S2414314618005631

data_1549344
_publ_section_title
;
 1,3-Bis(4-bromophenyl)propane
;
_journal_coeditor_code           BV4016
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x180563
_journal_paper_doi               10.1107/S2414314618005631
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C15 H14 Br2'
_chemical_formula_moiety         'C15 H14 Br2'
_chemical_formula_sum            'C15 H14 Br2'
_chemical_formula_weight         354.08
_chemical_name_common            1,3-di(4-bromophenyl)propane
_chemical_name_systematic
;
1,3-Bis(4-bromophenyl)propane
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 101.808(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4526(13)
_cell_length_b                   5.8441(10)
_cell_length_c                   16.278(3)
_cell_measurement_reflns_used    9704
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.6708
_cell_measurement_theta_min      2.5566
_cell_volume                     694.0(2)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012) and Mercury (Macrae <i>et
al.</i>,
2008)
;
_computing_publication_material
;
SHELXL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'Omega Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14936
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    5.816
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat prism'
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.353
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1492 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.019(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.376
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3562
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.376
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                3421
_reflns_number_total             3562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4016sup1.cif
_cod_data_source_block           I
_cod_database_code               1549344
_cod_database_fobs_code          1549344
_shelx_hkl_checksum              94883
_shelx_res_checksum              19876