(1<i>R</i>,2<i>R</i>)-2-(Pyridin-4-ylmethylamino)cyclohexanaminium chloride
Cheng, Lin; Zhang, Li-Min; Wang, Jian-Quan; Acta Crystallographica Section E 67 (2011) o676–; doi:10.1107/S1600536811005526

data_2229332
_publ_section_title
;
 (1<i>R</i>,2<i>R</i>)-2-(Pyridin-4-ylmethylamino)cyclohexanaminium
 chloride
;
_journal_coeditor_code           BT5470
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o676
_journal_paper_doi               10.1107/S1600536811005526
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H20 N3 +, Cl -'
_chemical_formula_moiety         'C12 H20 N3 +, Cl -'
_chemical_formula_sum            'C12 H20 Cl N3'
_chemical_formula_weight         241.76
_chemical_name_systematic
;
(1<i>R</i>,2<i>R</i>)-2-(Pyridin-4-ylmethylamino)cyclohexanaminium chloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.5256(10)
_cell_length_b                   13.928(2)
_cell_length_c                   16.685(3)
_cell_measurement_reflns_used    780
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.45
_cell_volume                     1284.1(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and
PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5296
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.9519
_exptl_absorpt_correction_T_min  0.9341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.239
_refine_ls_abs_structure_details 'Flack (1983), 1031 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0552P)^2^+0.1405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                2259
_reflns_number_total             2516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5470.cif
_cod_data_source_block           I
_cod_database_code               2229332
_cod_database_fobs_code          2229332