Cyclohexane-1,4-diammonium dithiocyanate
Mague, Joel T.; Akkurt, Mehmet; Mohamed, Shaaban K.; Abdelhamid, Antar A.; Albayati, Mustafa R.; IUCrData 1 (2016) x160864–; doi:10.1107/S2414314616008646

data_1543421
_publ_section_title
;
 Cyclohexane-1,4-diammonium dithiocyanate
;
_journal_coeditor_code           SJ4044
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x160864
_journal_paper_doi               10.1107/S2414314616008646
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C6 H16 N2 2+, 2C N S -'
_chemical_formula_moiety         'C6 H16 N2 2+, 2(C N S -)'
_chemical_formula_sum            'C8 H16 N4 S2'
_chemical_formula_weight         232.37
_chemical_name_systematic
;
Cyclohexane-1,4-diammonium dithiocyanate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.4230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2286(3)
_cell_length_b                   14.9146(6)
_cell_length_c                   10.4058(4)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.3088
_cell_measurement_theta_min      5.7761
_cell_volume                     1188.83(8)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2015)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15185
_diffrn_reflns_theta_full        71.000
_diffrn_reflns_theta_max         72.345
_diffrn_reflns_theta_min         5.445
_exptl_absorpt_coefficient_mu    3.823
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         4260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.3660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                3809
_reflns_number_total             4260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4044sup1.cif
_cod_data_source_block           I
_cod_database_code               1543421
_cod_database_fobs_code          1543421
_shelx_estimated_absorpt_t_min   0.475
_shelx_estimated_absorpt_t_max   0.670
_shelx_hkl_checksum              94750
_shelx_res_checksum              37314