3,4-Dibromo-2,2,5,5-tetraphenyl-2,5-dihydrofuran
Seidel, Nadine; Seichter, Wilhelm; Weber, Edwin; IUCrData 3 (2018) x180416–; doi:10.1107/S2414314618004169

data_1549355
_publ_section_title
;
 3,4-Dibromo-2,2,5,5-tetraphenyl-2,5-dihydrofuran
;
_journal_coeditor_code           SJ4159
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x180416
_journal_paper_doi               10.1107/S2414314618004169
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C28 H20 Br2 O'
_chemical_formula_moiety         'C28 H20 Br2 O'
_chemical_formula_sum            'C28 H20 Br2 O'
_chemical_formula_weight         532.26
_chemical_name_systematic
;
3,4-Dibromo-2,2,5,5-tetraphenyl-2,5-dihydrofuran
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4301(5)
_cell_length_b                   9.4561(5)
_cell_length_c                   24.8572(12)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.30
_cell_volume                     2216.6(2)
_computing_cell_refinement
;
<i>SAINT-NT</i> (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
<i>SAINT-NT</i> (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker Kappa goniometer with an APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39405
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         3.051
_exptl_absorpt_coefficient_mu    3.675
_exptl_absorpt_correction_T_max  0.7333
_exptl_absorpt_correction_T_min  0.3008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008a)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       column
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.362
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1813 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.014(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+0.6860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                4510
_reflns_number_total             4867
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4159sup1.cif
_cod_data_source_block           I
_cod_database_code               1549355
_cod_database_fobs_code          1549355
_shelx_estimated_absorpt_t_min   0.301
_shelx_estimated_absorpt_t_max   0.733
_shelx_hkl_checksum              11195
_shelx_res_checksum              49972