2-Acetylpyridinium 3-amino-2-chloropyridinium tetrachloridocobaltate(II)
Adamski, Ariel; Patroniak, Violetta; Kubicki, Maciej; Acta Crystallographica Section E 65 (2009) m175–m176; doi:10.1107/S1600536809000713

data_2220872
_publ_section_title
;
 2-Acetylpyridinium 3-amino-2-chloropyridinium
 tetrachloridocobaltate(II)
;
_journal_coeditor_code           LX2085
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m175
_journal_page_last               m176
_journal_paper_doi               10.1107/S1600536809000713
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C5 H6 Cl N2) (C7 H8 N O) [Co Cl4]'
_chemical_formula_moiety         'C5 H6 Cl N2 +, C7 H8 N O +, Cl4 Co 2-'
_chemical_formula_sum            'C12 H14 Cl5 Co N3 O'
_chemical_formula_weight         452.44
_chemical_name_systematic
;
2-Acetylpyridinium 3-amino-2-chloropyridinium tetrachloridocobaltate(II)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.114(5)
_cell_angle_beta                 82.806(5)
_cell_angle_gamma                64.145(6)
_cell_formula_units_Z            2
_cell_length_a                   7.3255(5)
_cell_length_b                   8.3188(5)
_cell_length_c                   16.2657(11)
_cell_measurement_reflns_used    7316
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     884.13(11)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics
'Stereochemical Workstation Operation Manual (Siemens, 1989)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.1929
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Kuma KM-4-CCD four-circle'
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10954
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.728
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max_lt       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^)+(0.0083P)^2^+1.4737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                3470
_reflns_number_total             3798
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2085.cif
_cod_data_source_block           I
_cod_original_cell_volume        884.13(10)
_cod_database_code               2220872
_cod_database_fobs_code          2220872