Crystal structure of <i>N</i>,<i>N</i>'-bis(pyridin-3-ylmethyl)cyclohexane-1,4-diammonium dichloride
Moon, Suk-Hee; Im, Hansu; Kim, Tae Ho; Park, Ki-Min; Acta Crystallographica Section E 72 (2016) 1728–1730; doi:10.1107/S2056989016017205

data_2241923
_publ_section_title
;
 Crystal structure of
 <i>N</i>,<i>N</i>'-bis(pyridin-3-ylmethyl)cyclohexane-1,4-diammonium
 dichloride
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1728
_journal_page_last               1730
_journal_paper_doi               10.1107/S2056989016017205
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C18 H26 N4 2+, 2Cl -'
_chemical_formula_moiety         'C18 H26 N4 2+, 2(Cl -)'
_chemical_formula_sum            'C18 H26 Cl2 N4'
_chemical_formula_weight         369.33
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(pyridin-3-ylmethyl)cyclohexane-1,4-diammonium
dichloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.8120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4637(2)
_cell_length_b                   8.1942(2)
_cell_length_c                   11.2797(2)
_cell_measurement_reflns_used    4678
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.32
_cell_volume                     920.78(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.416
_diffrn_reflns_theta_min         2.325
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0443P)^2^+0.3189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                2118
_reflns_number_total             2303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5479sup1.cif
_cod_data_source_block           I
_cod_database_code               2241923
_cod_database_fobs_code          2241923
_shelx_estimated_absorpt_t_min   0.893
_shelx_estimated_absorpt_t_max   0.928
_shelx_hkl_checksum              97871
_shelx_res_checksum              11664