1,5-Bis(4-bromophenyl)-3-phenylpentane-1,5-dione
Li, Kao-Zhen; Chen, Yu-Ting; Zhao, Chuan-Wen; Wei, Guo-Dong; He, Qing-Peng; Acta Crystallographica Section E 64 (2008) o1665–; doi:10.1107/S1600536808023970

data_2219307
_publ_section_title
;
 1,5-Bis(4-bromophenyl)-3-phenylpentane-1,5-dione
;
_journal_coeditor_code           CV2434
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1665
_journal_paper_doi               10.1107/S1600536808023970
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C23 H18 Br2 O2'
_chemical_formula_moiety         'C23 H18 Br2 O2'
_chemical_formula_sum            'C23 H18 Br2 O2'
_chemical_formula_weight         486.19
_chemical_name_systematic
;
1,5-Bis(4-bromophenyl)-3-phenylpentane-1,5-dione
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.020(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.460(3)
_cell_length_b                   6.2080(17)
_cell_length_c                   26.320(3)
_cell_measurement_reflns_used    3565
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.968
_cell_measurement_theta_min      2.493
_cell_volume                     4008.0(13)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_av_sigmaI/netI    0.1492
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18598
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    4.060
_exptl_absorpt_correction_T_max  0.5286
_exptl_absorpt_correction_T_min  0.2935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.007
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1772
_refine_ls_R_factor_gt           0.0986
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1338P)^2^+45.7826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2574
_refine_ls_wR_factor_ref         0.3010
_reflns_number_gt                3492
_reflns_number_total             6974
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2434.cif
_cod_data_source_block           I
_cod_original_cell_volume        4008.0(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219307
_cod_database_fobs_code          2219307