Dicyclohexylammonium Chloride
Ng, S. W.; Acta Crystallographica Section C 51 (1995) 2149–2150; doi:10.1107/S0108270195003131

data_2004067
_publ_section_title
;
 Dicyclohexylammonium Chloride
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2149
_journal_page_last               2150
_journal_paper_doi               10.1107/S0108270195003131
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C12 H24 Cl1 N1'
_chemical_formula_sum            'C12 H24 Cl N'
_chemical_formula_weight         217.77
_chemical_name_systematic
;
 dicyclohexylammonium chloride
;
_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                 95.48(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.394(2)
_cell_length_b                   11.725(2)
_cell_length_c                   20.062(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     1263.0(6)
_computing_cell_refinement
;
CAD-4 VAX/PC Fortran System (Enraf-Nonius, 1988)
;
_computing_data_collection
;
CAD-4 VAX/PC Fortran System (Enraf-Nonius, 1988)
;
_computing_data_reduction        'Xtal3.0 (Hall & Stewart, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
;
MULTAN80 (Main, Fiske, Hull, Lessinger, Germain, Declercq & Woolfson, 1980)
;
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4941
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       cube
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.107
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_restrained_S_obs      1.107
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_obs          0.0398
_refine_ls_shift/esd_max         0.000
_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^) + (0.0504P)^2^ + 0.1659P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1027
_refine_ls_wR_factor_obs         0.0929
_reflns_number_observed          1634
_reflns_number_total             2220
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1015.cif
_cod_data_source_block           TA1015
_cod_original_cell_volume        1263.1(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H24 Cl1 N1'
_cod_database_code               2004067