<i>catena</i>-Poly[[[triaquacobalt(II)]-μ-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylato(2‒)] 1.72-hydrate]
Şahin, Onur; Büyükgüngör, Orhan; Köse, Dursun Ali; Zümreoglu-Karan, Birgül; Necefoglu, Hacali; Acta Crystallographica Section C 62 (2006) m513–m515; doi:10.1107/S010827010603767X

data_2015632
_publ_section_title
;<i>catena</i>-Poly[[[triaquacobalt(II)]-\m-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylato(2--)]
 1.72-hydrate]
;
_journal_coeditor_code           BG3013
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m513
_journal_page_last               m515
_journal_paper_doi               10.1107/S010827010603767X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C5 H2 N2 O4) (H2 O)3] , 1.72H2 O'
_chemical_formula_moiety         'C5 H8 Co N2 O7 , 1.72H2 O'
_chemical_formula_sum            'C5 H8 Co N2 O8.72'
_chemical_formula_weight         294.6
_chemical_name_systematic
;
catena-Poly[[[triaquacobalt(II)]-\m-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-
4-carboxylato(2-)] 1.72-hydrate]
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.4646(12)
_cell_length_b                   13.4646(12)
_cell_length_c                   9.8777(7)
_cell_measurement_reflns_used    5840
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.06
_cell_volume                     1550.9(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_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      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS II'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5840
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_T_max  0.8751
_exptl_absorpt_correction_T_min  0.6715
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             892.6
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.941
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1993
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0318P)^2^+3.8738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                1810
_reflns_number_total             1993
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3013.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P  61'
_cod_database_code               2015632
_cod_database_fobs_code          2015632