Dicyclohexylammonium Bis(dimethyldithiocarbamyl)acetate
Ng, S. W.; Acta Crystallographica Section C 52 (1996) 181–183; doi:10.1107/S0108270195011279

data_2004376
_publ_section_title
;
 Dicyclohexylammonium Bis(dimethyldithiocarbamyl)acetate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              181
_journal_page_last               183
_journal_paper_doi               10.1107/S0108270195011279
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C20 H37 N3 O2 S4'
_chemical_formula_sum            'C20 H37 N3 O2 S4'
_chemical_formula_weight         479.77
_chemical_name_systematic
;
 Dicyclohexylammonium bis(dimethyldithiocarbamyl)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                 106.636(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.649(3)
_cell_length_b                   16.428(1)
_cell_length_c                   18.743(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     5206.8(13)
_computing_cell_refinement       'CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf-Nonius, 1988)'
_computing_data_reduction        'Xtal3.0 (Hall & Stewart, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995); PLUTON (Spek, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9450
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        5.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.015
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_hydrogen_treatment
;U(H) = 1.5U~eq~(C); H atoms of the ammonium cations were located and
refined
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         9144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_obs          0.0462
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0586P)^2^ + 1.7604P]
where P = (F~o~^2^+ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1225
_refine_ls_wR_factor_obs         0.1055
_reflns_number_observed          6384
_reflns_number_total             9144
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            de1009.cif
_cod_data_source_block           ipt143
_cod_original_cell_volume        5207.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004376