1-Bromo-8-(ethylsulfanyl)naphthalene
Fuller, Amy L.; Knight, Fergus R.; Slawin, Alexandra M. Z.; Woollins, J. Derek; Acta Crystallographica Section E 63 (2007) o3957–o3957; doi:10.1107/S1600536807042432

data_2215494
_publ_section_title
;
 1-Bromo-8-(ethylsulfanyl)naphthalene
;
_journal_coeditor_code           HB2511
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3957
_journal_page_last               o3957
_journal_paper_doi               10.1107/S1600536807042432
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H11 Br S'
_chemical_formula_moiety         'C12 H11 Br S'
_chemical_formula_sum            'C12 H11 Br S'
_chemical_formula_weight         267.18
_chemical_name_systematic
;
1-Bromo-8-(ethylsulfanyl)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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.692(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.632(4)
_cell_length_b                   12.260(4)
_cell_length_c                   14.748(4)
_cell_measurement_reflns_used    3763
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      1.62
_cell_volume                     2102.3(11)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'SCXmini (Rigaku, 2006)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2006)'
_computing_publication_material  'CrystalStructure (Rigaku, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku SCXmini CCD'
_diffrn_measurement_method       \w
_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  0.0793
_diffrn_reflns_av_sigmaI/netI    0.1014
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_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            6713
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         7.81
_exptl_absorpt_coefficient_mu    4.063
_exptl_absorpt_correction_T_max  0.452
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.044P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                2316
_reflns_number_total             3543
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2511.cif
_cod_data_source_block           I
_cod_original_cell_volume        2102.2(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215494
_cod_database_fobs_code          2215494