Crystal structure of 1,3-dicyclohexyl-4,5-dimethyl-1<i>H</i>-imidazol-3-ium-2-carbodithioate chloroform monosolvate
Mallah, Eyad; Sweidan, Kamal; Abu Dayyih, Wael; Steimann, Manfred; Sunjuk, Mahmoud; Acta Crystallographica Section E 70 (2014) o1227–o1228; doi:10.1107/S1600536814023800

data_2240168
_publ_section_title
;
 Crystal structure of
 1,3-dicyclohexyl-4,5-dimethyl-1<i>H</i>-imidazol-3-ium-2-carbodithioate
 chloroform monosolvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1227
_journal_page_last               o1228
_journal_paper_doi               10.1107/S1600536814023800
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C18 H28 N2 S2, C H Cl3'
_chemical_formula_moiety         'C18 H28 N2 S2, C H Cl3'
_chemical_formula_sum            'C19 H29 Cl3 N2 S2'
_chemical_formula_weight         455.91
_chemical_name_systematic
;
1,3-Dicyclohexyl-4,5-dimethyl-1<i>H</i>-imidazol-3-ium-2-carbodithioate
chloroform monosolvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4800(17)
_cell_length_b                   16.227(3)
_cell_length_c                   17.263(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      13.653
_cell_measurement_theta_min      7.633
_cell_volume                     2347.6(9)
_computing_cell_refinement
;
CAD-4 Software (Enraf--Nonius, 1998)
;
_computing_data_collection
;
CAD-4 Software (Enraf--Nonius, 1998)
;
_computing_data_reduction
;
HELENA/PLATON (Spek, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5278
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        7
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.93897
_exptl_absorpt_correction_T_min  0.77486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CAD-4 Software; Enraf--Nonius, 1998)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.453
_refine_ls_extinction_coef       0.0056(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+1.0555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                3215
_reflns_number_total             4797
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su5006sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2347.6(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240168
_cod_database_fobs_code          2240168