2,2,6,6-Tetramethylpiperidinium pentachlorobenzenethiolate
Baranowska, Katarzyna; Piwowarska, Natalia; Acta Crystallographica Section E 64 (2008) o1781–; doi:10.1107/S1600536808025877

data_2219372
_publ_section_title
;
 2,2,6,6-Tetramethylpiperidinium pentachlorobenzenethiolate
;
_journal_coeditor_code           IM2076
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1781
_journal_paper_doi               10.1107/S1600536808025877
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C9 H20 N + , C6 Cl5 S -'
_chemical_formula_moiety         'C9 H20 N + , C6 Cl5 S -'
_chemical_formula_sum            'C15 H20 Cl5 N S'
_chemical_formula_weight         423.63
_chemical_name_systematic
;
2,2,6,6-Tetramethylpiperidinium pentachlorobenzenethiolate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                110.946(4)
_cell_angle_beta                 102.614(4)
_cell_angle_gamma                95.286(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4230(5)
_cell_length_b                   10.5081(4)
_cell_length_c                   11.6142(6)
_cell_measurement_reflns_used    6782
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.1971
_cell_measurement_theta_min      1.9459
_cell_volume                     920.39(9)
_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    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       '4-axis \k geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction KM4 CCD'
_diffrn_measurement_method       '0.75\% wide \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5583
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.2076
_exptl_crystal_size_mid          0.1425
_exptl_crystal_size_min          0.0854
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.21
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.21
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0605P)^2^+0.2069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.095
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                2930
_reflns_number_total             3161
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2076.cif
_cod_data_source_block           I
_cod_original_cell_volume        920.39(8)
_cod_database_code               2219372
_cod_database_fobs_code          2219372