Dicyclohexylammonium benzenethiolate
Katarzyna Baranowska; Jaroslaw Chojnacki; Barbara Becker; Wieslaw Wojnowski; Acta Crystallographica Section E 59 (2003) o765–o766; doi:10.1107/S1600536803009255

data_2201832
_publ_section_title
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 Dicyclohexylammonium benzenethiolate
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o765
_journal_page_last               o766
_journal_paper_doi               10.1107/S1600536803009255
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C12 H24 N 1+, C6 H5 S 1-'
_chemical_formula_moiety         'C12 H24 N 1+, C6 H5 S 1-'
_chemical_formula_sum            'C18 H29 N S'
_chemical_formula_weight         291.501
_chemical_melting_point          .99E-98
_chemical_name_systematic
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Dicyclohexylammonium benzenethiolate
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_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.208(4)
_cell_length_b                   11.678(2)
_cell_length_c                   13.974(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.65
_cell_measurement_theta_min      2.76
_cell_volume                     3460.9(12)
_computing_cell_refinement       'KM4 System'
_computing_data_collection
'KM4 System (Ga\/ldecki, Kowalski & Uszy\'nski, 1996)'
_computing_data_reduction
'DATAPROC (Ga\/ldecki, Kowalski, Kucharczyk & Uszy\'nski, 1996)'
_computing_molecular_graphics    'RESVIEW (Schwenk, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Oxford Diffraction KM-4'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3593
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0.28
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.261
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.06(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         3593
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.079P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                2159
_reflns_number_total             3593
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6273.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2201832
_cod_database_fobs_code          2201832