Crystal structure of <i>N</i>,<i>N</i>'-bis(pyridin-4-ylmethyl)cyclohexane-1,4-diammonium dichloride dihydrate
Moon, Suk-Hee; Kang, Donghyun; Park, Ki-Min; Acta Crystallographica Section E 72 (2016) 1453–1455; doi:10.1107/S2056989016014626

data_2241851
_publ_section_title
;
 Crystal structure of
 <i>N</i>,<i>N</i>'-bis(pyridin-4-ylmethyl)cyclohexane-1,4-diammonium
 dichloride dihydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1453
_journal_page_last               1455
_journal_paper_doi               10.1107/S2056989016014626
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C18 H26 N4 2+, 2(Cl -), 2H2 O'
_chemical_formula_moiety         'C18 H26 N4, 2Cl, 2(H2 O)'
_chemical_formula_sum            'C18 H30 Cl2 N4 O2'
_chemical_formula_weight         405.36
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(pyridin-4-ylmethyl)cyclohexane-1,4-diammonium
dichloride dihydrate
;
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 108.7560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2739(2)
_cell_length_b                   17.4955(5)
_cell_length_c                   7.2365(2)
_cell_measurement_reflns_used    4837
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.60
_cell_volume                     991.90(5)
_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 0.999
_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  0.0261
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9616
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.369
_diffrn_reflns_theta_min         2.600
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0339
_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^+0.3432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                2199
_reflns_number_total             2475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5507sup1.cif
_cod_data_source_block           I
_cod_database_code               2241851
_cod_database_fobs_code          2241851
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.909
_shelx_hkl_checksum              7219
_shelx_res_checksum              32820