6-Methyl-2-[(6-methylpyridin-2-yl)amino]pyridinium chloride chloroform monosolvate
Klass, Michaela; Näther, Christian; Tuczek, Felix; IUCrData 1 (2016) x152467–; doi:10.1107/S2414314615024670

data_1542477
_publ_section_title
;
 6-Methyl-2-[(6-methylpyridin-2-yl)amino]pyridinium chloride chloroform
 monosolvate
;
_journal_coeditor_code           HB4005
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x152467
_journal_paper_doi               10.1107/S2414314615024670
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C12 H12 N3 +, Cl -, C H3 Cl'
_chemical_formula_moiety         'C12 H12 N3 +, Cl -, C H3 Cl'
_chemical_formula_sum            'C13 H15 Cl4 N3'
_chemical_formula_weight         355.08
_chemical_name_systematic
;6-Methyl-2-[(6-methylpyridin-2-yl)amino]pyridinium chloride chloroform
monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                71.744(3)
_cell_angle_beta                 89.177(4)
_cell_angle_gamma                72.582(4)
_cell_formula_units_Z            2
_cell_length_a                   7.0474(3)
_cell_length_b                   9.7775(5)
_cell_length_c                   12.8695(6)
_cell_measurement_reflns_used    11648
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.005
_cell_measurement_theta_min      1.673
_cell_volume                     800.44(7)
_computing_cell_refinement
;
X-AREA (Stoe, 2008)
;
_computing_data_collection
;
X-AREA (Stoe, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11648
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.005
_diffrn_reflns_theta_min         1.673
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.9410
_exptl_absorpt_correction_T_min  0.8024
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED and X-SHAPE; Stoe, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.498
_refine_ls_extinction_coef       0.012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0529P)^2^+0.1904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                2885
_reflns_number_total             3487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4005sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542477.cif.'
_cod_database_code               1542477
_cod_database_fobs_code          1542477
_shelx_hkl_checksum              62140
_shelx_res_checksum              64247
_shelxl_version_number           2.014