Bis(2,6-diaminopyridin-1-ium) hexaaquacobalt(II) disulfate dihydrate
Al-Dajani, Mohammad T. M.; Wahab, Habibah A.; Mohamed, Nornisah; Goh, Jia Hao; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) m917–m918; doi:10.1107/S1600536810026693

data_2226897
_publ_section_title
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 Bis(2,6-diaminopyridin-1-ium) hexaaquacobalt(II) disulfate dihydrate
;
_journal_coeditor_code           HB5536
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m917
_journal_page_last               m918
_journal_paper_doi               10.1107/S1600536810026693
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C5 H8 N3)2 [Co (H2 O)6] (S O4)2, 2H2 O'
_chemical_formula_moiety
'Co H12 O6 2+, 2(C5 H8 N3 +), 2(O4 S 2-), 2(H2 O)'
_chemical_formula_sum            'C10 H32 Co N6 O16 S2'
_chemical_formula_weight         615.47
_chemical_name_systematic
;
Bis(2,6-diaminopyridin-1-ium) hexaaquacobalt(II) disulfate dihydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   6.62190(10)
_cell_length_b                   14.4347(2)
_cell_length_c                   24.7590(3)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      37.64
_cell_measurement_theta_min      3.49
_cell_volume                     2366.59(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            86569
_diffrn_reflns_theta_full        37.73
_diffrn_reflns_theta_max         37.73
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         6333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          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^)+(0.0322P)^2^+0.6554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                5758
_reflns_number_total             6333
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5536.cif
_cod_data_source_block           I
_cod_database_code               2226897
_cod_database_fobs_code          2226897