Bis(4-aminopyridinium) tetrachloridocobaltate(II)
Jebas, Samuel Robinson; Sinthiya, A.; Ravindran Durai Nayagam, B.; Schollmeyer, Dieter; Raj, S. Alfred Cecil; Acta Crystallographica Section E 65 (2009) m521–; doi:10.1107/S1600536809013270

data_2221606
_publ_section_title
;
 Bis(4-aminopyridinium) tetrachloridocobaltate(II)
;
_journal_coeditor_code           BT2925
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m521
_journal_paper_doi               10.1107/S1600536809013270
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C5 H7 N2)2 [Co Cl4]'
_chemical_formula_moiety         '2(C5 H7 N2 +), Cl4 Co1 2-'
_chemical_formula_sum            'C10 H14 Cl4 Co N4'
_chemical_formula_weight         390.98
_chemical_name_systematic
;
Bis(4-aminopyridinium) tetrachloridocobalt(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   15.0051(12)
_cell_length_b                   14.9751(12)
_cell_length_c                   7.1723(6)
_cell_measurement_reflns_used    9192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.7
_cell_volume                     1611.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII SMART CCD'
_diffrn_measurement_method       'CCD scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            45299
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.125
_refine_ls_abs_structure_details 'Flack (1983), 1654 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.12(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/esd_max         0.000
_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^)+(0.0281P)^2^+0.361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0513
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                3802
_reflns_number_total             3884
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2925.cif
_cod_data_source_block           I
_cod_database_code               2221606
_cod_database_fobs_code          2221606