Tetraaqua(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>)cobalt(II) 2.5-hydrate
B. Sridhar; K. Ravikumar; Acta Crystallographica Section E 63 (2007) m2887–m2888; doi:10.1107/S1600536807054050

data_2216279
_publ_section_title
;Tetraaqua(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylato-\k^2^<i>N</i>^3^,<i>O</i>)cobalt(II)
 2.5-hydrate
;
_journal_coeditor_code           BT2564
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2887
_journal_page_last               m2888
_journal_paper_doi               10.1107/S1600536807054050
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C5 H2 N2 O4) (H2 O)4], 2.5H2 O'
_chemical_formula_moiety         'C5 H10 Co N2 O8, 2.5(H2 O)'
_chemical_formula_sum            'C5 H15 Co N2 O10.5'
_chemical_formula_weight         330.12
_chemical_name_systematic
;
Tetraaqua(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylato-
\k^2^N^3^,O)cobalt(II) 2.5-hydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            8
_cell_length_a                   20.8700(19)
_cell_length_b                   17.1153(16)
_cell_length_c                   7.3375(7)
_cell_measurement_reflns_used    7524
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      2.38
_cell_volume                     2620.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
SHELXTL/PC (Sheldrick, 1990) and PLATON
(Spek, 2003)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            17563
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.705
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2321
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0625
_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^)+(0.1193P)^2^+6.0462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.1993
_reflns_number_gt                1971
_reflns_number_total             2321
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2564.cif
_cod_data_source_block           I
_cod_database_code               2216279
_cod_database_fobs_code          2216279