1-(4-Chlorothiobenzoyl)piperidine
V. Muthuraj; A. Ramu; A. Thamaraichelvan; S. Athimoolam; S. Natarajan; Acta Crystallographica Section E 63 (2007) o2873–o2874; doi:10.1107/S1600536807015978

data_2213813
_publ_section_title
;
 1-(4-Chlorothiobenzoyl)piperidine
;
_journal_coeditor_code           HG2198
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2873
_journal_page_last               o2874
_journal_paper_doi               10.1107/S1600536807015978
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'C12 H14 Cl N S'
_chemical_formula_weight         239.75
_chemical_name_common            Piperidin-4-chloro-phenyl-methanethione
_chemical_name_systematic
;
 Piperidin-4-chloro-phenyl-methanethione
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL/PC
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2251(9)
_cell_length_b                   7.7283(11)
_cell_length_c                   25.061(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.18
_cell_measurement_theta_min      9.64
_cell_volume                     1205.7(3)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'SHELXTL/PC and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'MACH3-Nonius sealed tube'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0035
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1333
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.8659
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '[North <i>et al.</i>,  1968]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.166
_refine_ls_abs_structure_details 'Flack (1983), 45 Friedel pairs'
_refine_ls_abs_structure_Flack   0.20(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0293P)^2^+0.5735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                1046
_reflns_number_total             1316
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2198.cif
_cod_data_source_block           I
_cod_database_code               2213813
_cod_database_fobs_code          2213813