1-Bromo-8-(phenylselenyl)naphthalene
Fuller, Amy L.; Knight, Fergus R.; Slawin, Alexandra M. Z.; Woollins, J. Derek; Acta Crystallographica Section E 63 (2007) o3855–o3855; doi:10.1107/S1600536807040627

data_2215029
_publ_section_title
;
 1-Bromo-8-(phenylselenyl)naphthalene
;
_journal_coeditor_code           BT2482
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3855
_journal_page_last               o3855
_journal_paper_doi               10.1107/S1600536807040627
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H11 Br Se'
_chemical_formula_moiety         'C16 H11 Br Se'
_chemical_formula_sum            'C16 H11 Br Se'
_chemical_formula_weight         362.13
_chemical_name_systematic
;
1-Bromo-8-(phenylselenyl)naphthalene
;
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.9800(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.2378(6)
_cell_length_b                   7.8921(4)
_cell_length_c                   14.7367(8)
_cell_measurement_reflns_used    12100
_cell_measurement_temperature    125.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     1328.94(12)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'SCXmini (Rigaku, 2006)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure (Rigaku/MSC, 2006)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.767
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10966
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_exptl_absorpt_coefficient_mu    5.819
_exptl_absorpt_correction_T_max  0.469
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             704.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2337
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0275P)^2^+0.7022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                2043
_reflns_number_total             2337
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            bt2482.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215029
_cod_database_fobs_code          2215029