Thioacetanilide at 120K
Michta, Anna; Chełmecka, Elżbieta; Nowak, Maria; Kusz, Joachim; Acta Crystallographica Section C 64 (2008) o411–o413; doi:10.1107/S0108270108017940

data_2016727
_publ_section_title
;
 Thioacetanilide at 120K
;
_journal_coeditor_code           SK3238
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o411
_journal_page_last               o413
_journal_paper_doi               10.1107/S0108270108017940
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C8 H9 N S'
_chemical_formula_moiety         'C8 H9 N S'
_chemical_formula_sum            'C8 H9 N S'
_chemical_formula_weight         151.22
_chemical_melting_point          350
_chemical_name_common            thioacetanilide
_chemical_name_systematic
;
N-phenylthioacetamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.050(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   9.8858(4)
_cell_length_b                   10.5330(4)
_cell_length_c                   30.3073(13)
_cell_measurement_reflns_used    10000
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.8541
_cell_measurement_theta_min      2.8674
_cell_volume                     3147.9(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
;
PLATON (Spek, 2003) and Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0328
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Oxford Diffraction KM4 CCD with Sapphire3 detector'
_diffrn_measurement_method       \e
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            19399
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0544P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                3903
_reflns_number_total             5572
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3238.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016727
_cod_database_fobs_code          2016727