Dicyclohexylammonium (<i>N</i>,<i>N</i>-Dicyclohexylthiocarbamoylthio)acetate
Ng, Seik Weng; Acta Crystallographica Section C 53 (1997) 779–781; doi:10.1107/S0108270197000644

data_2006231
_publ_section_title
;
 Dicyclohexylammonium
 (<i>N</i>,<i>N</i>-Dicyclohexylthiocarbamoylthio)acetate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              779
_journal_page_last               781
_journal_paper_doi               10.1107/S0108270197000644
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C12 H24 N1 1+, C15 H24 N1 O2 S2 1-'
_chemical_formula_moiety         'C~12~H~24~N 1+, C~15~H~24~NO~2~S~2~ 1-'
_chemical_formula_sum            'C27 H48 N2 O2 S2'
_chemical_formula_weight         496.79
_chemical_name_systematic
;
 Dicyclohexylammonium (N,N-Dicyclohexylthiocarbamoylthio)acetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 95.203(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2523(7)
_cell_length_b                   30.1160(10)
_cell_length_c                   10.2195(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     2835.9(3)
_computing_cell_refinement       'CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf-Nonius, 1988)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w
_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  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5288
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.135
_refine_ls_hydrogen_treatment
;
H atoms: riding with U(H) = 1.5U~eq~(C); ammonium H atoms were
located and refined
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         4966
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.178
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_obs          .0453
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.2946P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1249
_refine_ls_wR_factor_obs         .1150
_reflns_number_observed          3645
_reflns_number_total             4966
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1126.cif
_cod_data_source_block           ipt133
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.2946P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.2946P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006231