Crystal structure of cyclohexylammonium thiocyanate
Bagabas, Abdulaziz A.; Alhoshan, Sultan B.; Ghabbour, Hazem A.; Chidan Kumar, C. S.; Fun, Hoong-Kun; Acta Crystallographica Section E 71 (2015) o62–o63; doi:10.1107/S2056989014027297

data_2240347
_publ_section_title
;
 Crystal structure of cyclohexylammonium thiocyanate
;
_journal_coeditor_code           SJ5432
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o62
_journal_page_last               o63
_journal_paper_doi               10.1107/S2056989014027297
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C6 H14 N +, N C S-'
_chemical_formula_moiety         'C6 H14 N +, C N S -'
_chemical_formula_sum            'C7 H14 N2 S'
_chemical_formula_weight         158.26
_chemical_name_systematic
;
Cyclohexylammonium thiocyanate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   23.4036(6)
_cell_length_b                   23.4036(6)
_cell_length_c                   8.3373(2)
_cell_measurement_reflns_used    3689
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      71.30
_cell_measurement_theta_min      3.78
_cell_volume                     3954.77(17)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10355
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.063
_diffrn_reflns_theta_min         3.777
_exptl_absorpt_coefficient_mu    2.710
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.1759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       needle
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.983
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+1.6831P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                1530
_reflns_number_total             1670
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5432sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3954.8(2)
_cod_database_code               2240347
_cod_database_fobs_code          2240347
_shelx_hkl_checksum              41107
_shelx_res_checksum              68228
_shelxl_version_number           20.13