Bis(2-amino-4-methylpyrimidin-3-ium) <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cobaltate(II) hexahydrate
Eshtiagh-Hosseini, Hossein; Necas, Marek; Alfi, Nafiseh; Mirzaei, Masoud; Acta Crystallographica Section E 66 (2010) m1320–m1321; doi:10.1107/S1600536810037736

data_2228046
_publ_section_title
;
 Bis(2-amino-4-methylpyrimidin-3-ium)
 <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cobaltate(II)
 hexahydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1320
_journal_page_last               m1321
_journal_paper_doi               10.1107/S1600536810037736
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'(C5 H8 N3)2 [Co (C6 H2 N2 O4)2 (H2 O)2] , 6H2 O'
_chemical_formula_moiety         '2(C5 H8 N3 +), C12 H8 Co N4 O10 2-, 6(H2 O)'
_chemical_formula_sum            'C22 H36 Co N10 O16'
_chemical_formula_weight         755.54
_chemical_name_systematic
;
Bis(2-amino-4-methylpyrimidin-3-ium)
<i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cobaltate(II) hexahydrate
;
_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                98.085(5)
_cell_angle_beta                 96.940(4)
_cell_angle_gamma                91.261(5)
_cell_formula_units_Z            1
_cell_length_a                   6.5880(4)
_cell_length_b                   8.0591(5)
_cell_length_c                   15.0285(8)
_cell_measurement_reflns_used    4417
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5968
_cell_measurement_theta_min      3.1104
_cell_volume                     783.58(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.4353
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with Sapphire2 (large Be window)
detector
;
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5733
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             393
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0279P)^2^+0.4580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                2428
_reflns_number_total             2758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            vm2043.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2228046
_cod_database_fobs_code          2228046