Crystal structure of 2-(3-bromophenyl)-1,3-dithiane
Zukerman-Schpector, Julio; Caracelli, Ignez; Stefani, Hélio A.; Gozhina, Olga; Tiekink, Edward R. T.; Acta Crystallographica Section E 71 (2015) o179–o180; doi:10.1107/S2056989015002832

data_2240430
_publ_section_title
;
 Crystal structure of 2-(3-bromophenyl)-1,3-dithiane
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o179
_journal_page_last               o180
_journal_paper_doi               10.1107/S2056989015002832
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C10 H11 Br S2'
_chemical_formula_moiety         'C10 H11 Br S2'
_chemical_formula_sum            'C10 H11 Br S2'
_chemical_formula_weight         275.22
_chemical_name_systematic
;
2-(3-Bromophenyl)-1,3-dithiane
;
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.604(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9821(4)
_cell_length_b                   11.3871(5)
_cell_length_c                   11.0550(5)
_cell_measurement_reflns_used    4286
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.59
_cell_volume                     1114.86(9)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
<i>MarvinSketch</i> (ChemAxon, 2010) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7307
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.397
_diffrn_reflns_theta_min         2.300
_exptl_absorpt_coefficient_mu    4.013
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.647
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.6522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                1820
_reflns_number_total             2060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5429sup1.cif
_cod_data_source_block           I
_cod_database_code               2240430
_cod_database_fobs_code          2240430
_shelx_estimated_absorpt_t_min   0.352
_shelx_estimated_absorpt_t_max   0.566
_shelx_hkl_checksum              75512
_shelx_res_checksum              10229