Bis(2,4,6-triamino-1,3,5-triazin-1-ium) hexaaquacobalt(II) bis[bis(pyridine-2,6-dicarboxylato)cobaltate(II)] tetrahydrate
Aghabozorg, Hossein; Attar Gharamaleki, Jafar; Daneshvar, Shirin; Ghadermazi, Mohammad; Khavasi, Hamid Reza; Acta Crystallographica Section E 64 (2008) m187–m188; doi:10.1107/S1600536807066032

data_2216910
_publ_section_title
;
 Bis(2,4,6-triamino-1,3,5-triazin-1-ium) hexaaquacobalt(II)
 bis[bis(pyridine-2,6-dicarboxylato)cobaltate(II)] tetrahydrate
;
_journal_coeditor_code           BI2263
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m187
_journal_page_last               m188
_journal_paper_doi               10.1107/S1600536807066032
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'(C3 H7 N6)2 [Co(H2 O)6] [Co (C7 H3 N O4)2]2 , 4H2 O'
_chemical_formula_moiety
'2C3 H7 N6 + , H12 Co1 O6 2+ , 2C14 H6 Co1 N2 O8 2+ , 4H2 O'
_chemical_formula_sum            'C34 H46 Co3 N16 O26'
_chemical_formula_weight         1271.66
_chemical_name_systematic
;
Bis(2,4,6-triamino-1,3,5-triazin-1-ium) hexaaquacobalt(II)
bis[bis(pyridine-2,6-dicarboxylato)cobaltate(II)] tetrahydrate
;
_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                95.901(6)
_cell_angle_beta                 106.017(5)
_cell_angle_gamma                107.133(5)
_cell_formula_units_Z            1
_cell_length_a                   8.4003(6)
_cell_length_b                   11.3014(7)
_cell_length_c                   13.8794(10)
_cell_measurement_reflns_used    2500
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      1.92
_cell_volume                     1185.73(15)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       \f
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14236
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.595
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2004)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             651
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.895
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+1.0178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                6111
_reflns_number_total             6289
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2263.cif
_cod_data_source_block           I
_cod_original_cell_volume        1185.73(14)
_cod_database_code               2216910
_cod_database_fobs_code          2216910