3-Methyl-1-(3-methylpyridinium-4-yl)pyridinium dichloride monohydrate
Sciortino, Natasha F.; Kepert, Cameron J.; Acta Crystallographica Section E 62 (2006) o997–o998; doi:10.1107/S1600536806004533

data_2208434
_publ_section_title
;
 3-Methyl-1-(3-methylpyridinium-4-yl)pyridinium dichloride monohydrate
;
_journal_coeditor_code           TK6301
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o997
_journal_page_last               o998
_journal_paper_doi               10.1107/S1600536806004533
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C12 H14 N2 2+ , 2Cl - , H2 O'
_chemical_formula_moiety         'C12 H14 N2 2+ , 2Cl - , H2 O'
_chemical_formula_sum            'C12 H16 Cl2 N2 O'
_chemical_formula_weight         275.17
_chemical_name_systematic
;
3-Methyl-1-(3-methylpyridinium-4-yl)pyridinium dichloride monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.987(2)
_cell_angle_beta                 74.273(2)
_cell_angle_gamma                70.079(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3062(8)
_cell_length_b                   7.9701(8)
_cell_length_c                   12.7134(13)
_cell_measurement_reflns_used    2766
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.7
_cell_volume                     665.97(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1997)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997) and MERCURY (Version 1.4;
Bruno <i>et al.</i>, 2002)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6341
_diffrn_reflns_theta_full        28.1
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  940
_diffrn_standards_number         72
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.20
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.20
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0137P)^2^+1.3181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.103
_refine_ls_wR_factor_ref         0.108
_reflns_number_gt                2616
_reflns_number_total             3052
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6301.cif
_cod_data_source_block           I
_cod_database_code               2208434
_cod_database_fobs_code          2208434