Crystal structure of 1-bromo-2-(phenylselenyl)benzene
Charette, Bronte J.; Ritch, Jamie S.; Acta Crystallographica Section E 71 (2015) 327–329; doi:10.1107/S205698901500345X

data_2240461
_publ_section_title
;
 Crystal structure of 1-bromo-2-(phenylselenyl)benzene
;
_journal_coeditor_code           LH5753
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              327
_journal_page_last               329
_journal_paper_doi               10.1107/S205698901500345X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H9 Br Se'
_chemical_formula_moiety         'C12 H9 Br Se'
_chemical_formula_sum            'C12 H9 Br Se'
_chemical_formula_weight         312.06
_chemical_name_systematic
;
1-Bromo-2-(phenylselenyl)benzene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.2668(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1171(4)
_cell_length_b                   7.6028(4)
_cell_length_c                   18.1345(10)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.224
_cell_measurement_theta_min      2.276
_cell_volume                     1104.52(10)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21749
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.370
_diffrn_reflns_theta_min         2.276
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.973
_exptl_absorpt_correction_T_max  0.3611
_exptl_absorpt_correction_T_min  0.2047
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_description       fragment
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.256
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.449
_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     127
_refine_ls_number_reflns         2742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+0.5087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0417
_reflns_number_gt                2528
_reflns_number_total             2742
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5753sup1.cif
_cod_data_source_block           I
_cod_database_code               2240461
_cod_database_fobs_code          2240461
_shelx_estimated_absorpt_t_min   0.196
_shelx_estimated_absorpt_t_max   0.268
_shelx_hkl_checksum              88233
_shelx_res_checksum              62669