Bis(2-amino-4-methylpyrimidin-1-ium) hexaaquacobalt(II) disulfate dihydrate
Mirzaei, M.; Eshtiagh-Hosseini, H.; Zarghami, S.; Karrabi, Z.; Saeedi, M.; Mague, J. T.; Acta Crystallographica Section E 69 (2013) m128–; doi:10.1107/S1600536813002146

data_2237331
_publ_section_title
;
 Bis(2-amino-4-methylpyrimidin-1-ium) hexaaquacobalt(II) disulfate
 dihydrate
;
_journal_coeditor_code           HB7029
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m128
_journal_paper_doi               10.1107/S1600536813002146
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C5 H8 N3)2 [Co (H2 O)6] (S O4)2, 2H2 O'
_chemical_formula_moiety
'2(C5 H8 N3 +), Co H12 O6 2+, 2(O4 S 2-), 2(H2 O)'
_chemical_formula_sum            'C10 H32 Co N6 O16 S2'
_chemical_formula_weight         615.49
_chemical_name_systematic
;
Bis(2-amino-4-methylpyrimidin-1-ium) hexaaquacobalt(II) disulfate dihydrate
;
_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                80.1360(10)
_cell_angle_beta                 80.4130(10)
_cell_angle_gamma                73.2310(10)
_cell_formula_units_Z            1
_cell_length_a                   6.4116(6)
_cell_length_b                   7.7751(7)
_cell_length_c                   13.0423(12)
_cell_measurement_reflns_used    8977
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      2.76
_cell_volume                     608.57(10)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2009)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2010)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2009)'
_computing_molecular_graphics    '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXM (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10780
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.8934
_exptl_absorpt_correction_T_min  0.7799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             321
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0386P)^2^+0.2936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                2944
_reflns_number_total             3085
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7029.cif
_cod_data_source_block           I
_cod_database_code               2237331
_cod_database_fobs_code          2237331