Crystal structure of ammonium bis[(pyridin-2-yl)methyl]ammonium dichloride
Trischler, Aaron; Oshin, Kayode; Pintauer, Tomislav; Acta Crystallographica Section E 71 (2015) o692–o693; doi:10.1107/S2056989015015753

data_2241060
_publ_section_title
;
 Crystal structure of ammonium bis[(pyridin-2-yl)methyl]ammonium
 dichloride
;
_journal_coeditor_code           LH5782
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o692
_journal_page_last               o693
_journal_paper_doi               10.1107/S2056989015015753
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H14 N3 +, H4 N +, 2(Cl-)'
_chemical_formula_moiety         'C12 H14 N3 +, H4 N +, 2(Cl-)'
_chemical_formula_sum            'C12 H18 Cl2 N4'
_chemical_formula_weight         289.20
_chemical_name_systematic
;
Ammonium bis[(pyridin-2-yl)methyl]ammonium dichloride
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8950(10)
_cell_length_b                   17.676(2)
_cell_length_c                   4.4360(5)
_cell_measurement_reflns_used    3559
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.8383
_cell_measurement_theta_min      2.3044
_cell_volume                     697.46(14)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and <i>SHELXLE</i>
(H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4292
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.879
_diffrn_reflns_theta_min         2.563
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.168
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 748 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         2126
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.1504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                2088
_reflns_number_total             2126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5782sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        697.47(14)
_cod_database_code               2241060
_shelx_estimated_absorpt_t_min   0.788
_shelx_estimated_absorpt_t_max   0.895
_shelx_hkl_checksum              9471
_shelx_res_checksum              32639
_cod_database_fobs_code 2241060