2-(Phenylsulfanyl)aniline
Mdluli, Velabo; Golen, James A.; Manke, David R.; IUCrData 1 (2016) x152489–; doi:10.1107/S241431461502489X

data_1542453
_publ_section_title
;
 2-(Phenylsulfanyl)aniline
;
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x152489
_journal_paper_doi               10.1107/S241431461502489X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C12 H11 N S'
_chemical_formula_moiety         'C12 H11 N S'
_chemical_formula_sum            'C12 H11 N S'
_chemical_formula_weight         201.28
_chemical_name_systematic        2-(Phenylsulfanyl)aniline
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.7430(7)
_cell_length_b                   37.3075(19)
_cell_length_c                   6.1420(2)
_cell_measurement_reflns_used    7209
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      3.17
_cell_volume                     4065.7(3)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      119.99
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            14523
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.365
_diffrn_reflns_theta_min         3.169
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.164
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 779 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1862
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0293P)^2^+1.8762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                1776
_reflns_number_total             1862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4007sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542453.cif.'
_cod_database_code               1542453
_cod_database_fobs_code          1542453
_shelx_hkl_checksum              65108
_shelx_res_checksum              32243