Crystal structure of 1,1'-(pyridine-2,6-diyl)bis[<i>N</i>-(pyridin-2-ylmethyl)methanaminium] dichloride dihydrate
Merabet, Layachi; Tassé, Marine; Mallet-Ladeira, Sonia; Kaboub, Lakhemici; Malfant, Isabelle; Acta Crystallographica Section E 77 (2021) 1296–1298; doi:10.1107/S205698902101183X

data_2243975
_publ_section_title
;
 Crystal structure of
 1,1'-(pyridine-2,6-diyl)bis[<i>N</i>-(pyridin-2-ylmethyl)methanaminium]
 dichloride dihydrate
;
_journal_coeditor_code           TX2045
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1296
_journal_page_last               1298
_journal_paper_doi               10.1107/S205698902101183X
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C19 H23 N5 2+, 2Cl -, 2H2 O'
_chemical_formula_moiety         'C19 H23 N5 2+, 2(Cl -), 2(H2 O)'
_chemical_formula_sum            'C19 H27 Cl2 N5 O2'
_chemical_formula_weight         428.36
_chemical_name_systematic
;
1,1'-(Pyridine-2,6-diyl)bis[<i>N</i>-(pyridin-2-ylmethyl)methanaminium]
dichloride dihydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                80.357(3)
_cell_angle_beta                 80.805(3)
_cell_angle_gamma                68.919(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1579(6)
_cell_length_b                   8.8119(7)
_cell_length_c                   17.4150(13)
_cell_measurement_reflns_used    4444
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.39
_cell_measurement_theta_min      3.17
_cell_volume                     1004.51(14)
_computing_cell_refinement
;
APEX3 and SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX3 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick 2015a)
;
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29584
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.007
_diffrn_reflns_theta_min         1.193
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         6970
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.05
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0518P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                4632
_reflns_number_total             6970
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2045sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1004.52(14)
_cod_database_code               2243975
_shelx_hkl_checksum              10385
_shelx_res_checksum              86578
_cod_database_fobs_code 2243975