2,3-Dibromo-1,3-bis(4-fluorophenyl)propan-1-one
Jasinski, Jerry P.; Guild, Curtis J.; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 66 (2010) o2018–; doi:10.1107/S1600536810026905

data_2227101
_publ_section_title
;
 2,3-Dibromo-1,3-bis(4-fluorophenyl)propan-1-one
;
_journal_coeditor_code           TK2690
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2018
_journal_paper_doi               10.1107/S1600536810026905
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H10 Br2 F2 O'
_chemical_formula_moiety         'C15 H10 Br2 F2 O'
_chemical_formula_sum            'C15 H10 Br2 F2 O'
_chemical_formula_weight         404.05
_chemical_melting_point          443
_chemical_name_systematic
;
2,3-Dibromo-1,3-bis(4-fluorophenyl)propan-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                75.324(3)
_cell_angle_beta                 87.472(3)
_cell_angle_gamma                82.300(3)
_cell_formula_units_Z            2
_cell_length_a                   5.7381(13)
_cell_length_b                   9.909(2)
_cell_length_c                   12.575(3)
_cell_measurement_reflns_used    3859
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.19
_cell_measurement_theta_min      2.37
_cell_volume                     685.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8841
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.12
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    5.928
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.871
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                3408
_reflns_number_total             4008
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            tk2690.cif
_cod_data_source_block           I
_cod_database_code               2227101
_cod_database_fobs_code          2227101