1-[2-(2-Bromophenyl)ethyl]-4-chloro-2-nitrobenzene
Jasinski, Jerry P.; Butcher, Ray J.; Siddegowda, M. S.; Yathirajan, H. S.; Ramesha, A. R.; Acta Crystallographica Section E 66 (2010) o3358–; doi:10.1107/S1600536810049226

data_2228465
_publ_section_title
;
 1-[2-(2-Bromophenyl)ethyl]-4-chloro-2-nitrobenzene
;
_journal_coeditor_code           LH5167
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3358
_journal_paper_doi               10.1107/S1600536810049226
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H11 Br Cl N O2'
_chemical_formula_moiety         'C14 H11 Br Cl N O2'
_chemical_formula_sum            'C14 H11 Br Cl N O2'
_chemical_formula_weight         340.60
_chemical_name_systematic
;
1-[2-(2-Bromophenyl)ethyl]-4-chloro-2-nitrobenzene
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7756(4)
_cell_length_b                   7.3795(2)
_cell_length_c                   11.5236(3)
_cell_measurement_reflns_used    2576
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.7951
_cell_measurement_theta_min      4.7483
_cell_volume                     1341.53(6)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3043
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.96
_diffrn_reflns_theta_min         5.61
_exptl_absorpt_coefficient_mu    5.989
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisRED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.356
_refine_ls_abs_structure_details 'Flack (1983), 472 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1901
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0600P)^2^+0.3149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                1839
_reflns_number_total             1901
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lh5167.cif
_cod_data_source_block           I
_cod_database_code               2228465
_cod_database_fobs_code          2228465