<i>N</i>,<i>N</i>'-Bis(2-pyridylmethyl)ethane-1,2-diammonium dichloride hexadeuterodimethyl sulfoxide disolvate
Matiková-Maľarová, Miroslava; Marek Šebela; Trávníček, Zdeněk; Acta Crystallographica Section E 63 (2007) o1753–o1755; doi:10.1107/S160053680701104X

data_2212939
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(2-pyridylmethyl)ethane-1,2-diammonium
 dichloride hexadeuterodimethyl sulfoxide disolvate
;
_journal_coeditor_code           IS2153
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1753
_journal_page_last               o1755
_journal_paper_doi               10.1107/S160053680701104X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H20 N4 2+, 2Cl -, 2C2 D6 O S'
_chemical_formula_moiety         'C14 H20 N4 2+, 2(Cl -), 2(C2 D6 O S)'
_chemical_formula_sum            'C18 H20 Cl2 D12 N4 O2 S2'
_chemical_formula_weight         483.54
_chemical_name_systematic
;
N,N'-Bis(2-pyridylmethyl)ethane-1,2-diammonium
dichloride hexadeuterodimethyl sulfoxide disolvate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   24.8142(6)
_cell_length_b                   10.1662(2)
_cell_length_c                   9.4483(2)
_cell_measurement_reflns_used    16266
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.72
_cell_measurement_theta_min      2.70
_cell_volume                     2383.49(9)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2002)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2002)'
_computing_data_reduction        '<i>CrysAlis RED</i>'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 1997) and DIAMOND (Brandenburg, 2006)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8.3611
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Enhance (Oxford Diffraction)'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0096
_diffrn_reflns_av_sigmaI/netI    0.0048
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13779
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2109
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.04P)^2^+1.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                2020
_reflns_number_total             2109
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2153.cif
_cod_data_source_block           I
_cod_database_code               2212939
_cod_database_fobs_code          2212939