Poly[aqua(μ~2~-pyrimidine-2-carboxylato-κ^4^<i>O</i>,<i>N</i>:<i>O</i>',<i>N</i>')(nitrato-κ<i>O</i>)cadmium]
In-noi, Orrasa; Chainok, Kittipnog; Harding, David J.; Acta Crystallographica Section E 68 (2012) m1349–m1350; doi:10.1107/S1600536812041645

data_2236672
_publ_section_title
;
 Poly[aqua(\m~2~-pyrimidine-2-carboxylato-\k^4^<i>O</i>,<i>N</i>:<i>O</i>',<i>N</i>')(nitrato-\k<i>O</i>)cadmium]
;
_journal_coeditor_code           TK5156
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1349
_journal_page_last               m1350
_journal_paper_doi               10.1107/S1600536812041645
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C5 H3 N2 O2) (N O3) (H2 O)]'
_chemical_formula_moiety         'C5 H5 Cd N3 O6'
_chemical_formula_sum            'C5 H5 Cd N3 O6'
_chemical_formula_weight         315.52
_chemical_name_systematic
;
Poly[aqua(\m~2~-pyrimidine-2-carboxylato-\k^4^<i>O</i>,<i>N</i>:
<i>O</i>',<i>N</i>')(nitrato-\k<i>O</i>)cadmium]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.435(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1963(2)
_cell_length_b                   10.1554(3)
_cell_length_c                   11.0057(3)
_cell_measurement_temperature    298(2)
_cell_volume                     873.99(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia,1997) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f 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  0.0314
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5450
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    2.515
_exptl_absorpt_correction_T_max  0.7197
_exptl_absorpt_correction_T_min  0.5955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            pale-green
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.524
_refine_diff_density_min         -0.638
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2030
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0397P)^2^+0.7721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                1780
_reflns_number_total             2030
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5156.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               2236672
_cod_database_fobs_code          2236672