1-(4-Bromophenyl)-2-(2-chlorophenoxy)ethanone
Shenvi, Seema S.; Isloor, Arun M.; Gerber, Thomas; Hosten, Eric; Betz, Richard; Acta Crystallographica Section E 68 (2012) o3478–; doi:10.1107/S160053681204785X

data_2237017
_publ_section_title
;
 1-(4-Bromophenyl)-2-(2-chlorophenoxy)ethanone
;
_journal_coeditor_code           RZ5023
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3478
_journal_paper_doi               10.1107/S160053681204785X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H10 Br Cl O2'
_chemical_formula_moiety         'C14 H10 Br Cl O2'
_chemical_formula_sum            'C14 H10 Br Cl O2'
_chemical_formula_weight         325.58
_chemical_melting_point_gt       388
_chemical_melting_point_lt       387
_chemical_name_systematic
;
1-(4-Bromophenyl)-2-(2-chlorophenoxy)ethanone
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.135(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2653(8)
_cell_length_b                   4.5541(2)
_cell_length_c                   23.7336(9)
_cell_measurement_reflns_used    8161
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.67
_cell_volume                     1279.80(11)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 2012) and <i>Mercury</i> (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0761
_diffrn_reflns_av_sigmaI/netI    0.4422
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15447
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    3.410
_exptl_absorpt_correction_T_max  0.8113
_exptl_absorpt_correction_T_min  0.3773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.651
_refine_diff_density_min         -1.036
_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     163
_refine_ls_number_reflns         3040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.2065
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0791P)^2^+0.0906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                1953
_reflns_number_total             3040
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5023.cif
_cod_data_source_block           I
_cod_original_cell_volume        1279.80(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237017
_cod_database_fobs_code          2237017