#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/66/2236672.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2236672
loop_
_publ_author_name
'In-noi, Orrasa'
'Chainok, Kittipnog'
'Harding, David J.'
_publ_section_title
;
 Poly[aqua(μ₂-pyrimidine-2-carboxylato-κ⁴O,N:O',N')(nitrato-κO)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(μ₂-pyrimidine-2-carboxylato-κ⁴O,N:
O',N')(nitrato-κO)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       'ω and φ 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/[σ²(Fo²)+(0.0397P)²+0.7721P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6403(5) 0.4196(4) 0.3921(3) 0.0363(8) Uani d . 1 1 . .
H H1 0.5792 0.4287 0.3064 0.044 Uiso calc R 1 1 . .
C C2 0.7507(5) 0.5181(4) 0.4522(3) 0.0376(8) Uani d . 1 1 . .
H H2 0.7663 0.5931 0.4085 0.045 Uiso calc R 1 1 . .
C C3 0.8371(4) 0.5016(4) 0.5793(3) 0.0311(7) Uani d . 1 1 . .
H H3 0.9123 0.5668 0.6218 0.037 Uiso calc R 1 1 . .
C C4 0.7102(4) 0.3012(3) 0.5773(3) 0.0224(6) Uani d . 1 1 . .
C C5 0.6984(4) 0.1763(3) 0.6481(3) 0.0225(6) Uani d . 1 1 . .
Cd Cd1 0.42986(3) 0.13550(2) 0.364191(19) 0.02405(10) Uani d . 1 1 . .
N N1 0.6194(3) 0.3106(3) 0.4549(2) 0.0274(6) Uani d . 1 1 . .
N N2 0.8160(3) 0.3947(3) 0.6429(2) 0.0255(6) Uani d . 1 1 . .
N N3 0.0877(2) 0.1564(3) 0.4301(2) 0.0448(8) Uani d DU 1 1 . .
O O1 0.5992(3) 0.0886(2) 0.5857(2) 0.0275(5) Uani d . 1 1 . .
O O2 0.7882(3) 0.1688(2) 0.7600(2) 0.0346(6) Uani d . 1 1 . .
O O3 0.6725(3) 0.0370(3) 0.3242(2) 0.0417(6) Uani d D 1 1 . .
H H3A 0.701(6) -0.031(3) 0.379(4) 0.073(17) Uiso d D 1 1 . .
H H3B 0.766(5) 0.088(5) 0.356(6) 0.11(3) Uiso d D 1 1 . .
O O4 0.2444(2) 0.1673(3) 0.4869(2) 0.0429(7) Uani d D 1 1 A .
O O5A -0.0195(4) 0.192(4) 0.4840(14) 0.090(4) Uani d PDU 0.57(7) 1 A 1
O O5B -0.0159(7) 0.143(4) 0.4926(5) 0.073(5) Uani d PDU 0.43(7) 1 A 2
O O6A 0.0390(5) 0.116(3) 0.3175(9) 0.080(4) Uani d PDU 0.57(7) 1 A 1
O O6B 0.0359(8) 0.156(5) 0.3109(3) 0.092(7) Uani d PDU 0.43(7) 1 A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 C1 C2 . . 121.1(3)
N1 C1 H1 . . 119.4
C2 C1 H1 . . 119.4
C3 C2 C1 . . 117.7(3)
C3 C2 H2 . . 121.2
C1 C2 H2 . . 121.2
N2 C3 C2 . . 121.7(3)
N2 C3 H3 . . 119.1
C2 C3 H3 . . 119.1
N1 C4 N2 . . 124.6(3)
N1 C4 C5 . . 118.7(3)
N2 C4 C5 . . 116.7(3)
O2 C5 O1 . . 126.5(3)
O2 C5 C4 . . 117.1(3)
O1 C5 C4 . . 116.3(3)
O4 Cd1 N2 . 4_565 119.42(8)
O4 Cd1 O1 . 3_656 82.55(9)
N2 Cd1 O1 4_565 3_656 94.55(8)
O4 Cd1 N1 . . 96.32(9)
N2 Cd1 N1 4_565 . 122.64(9)
O1 Cd1 N1 3_656 . 136.01(8)
O4 Cd1 O3 . . 152.61(9)
N2 Cd1 O3 4_565 . 81.25(9)
O1 Cd1 O3 3_656 . 77.73(9)
N1 Cd1 O3 . . 85.12(10)
O4 Cd1 O2 . 4_565 81.79(9)
N2 Cd1 O2 4_565 4_565 68.29(9)
O1 Cd1 O2 3_656 4_565 146.55(8)
N1 Cd1 O2 . 4_565 75.17(9)
O3 Cd1 O2 . 4_565 124.59(10)
O4 Cd1 O1 . . 74.11(8)
N2 Cd1 O1 4_565 . 158.49(9)
O1 Cd1 O1 3_656 . 69.52(8)
N1 Cd1 O1 . . 67.99(8)
O3 Cd1 O1 . . 81.24(9)
O2 Cd1 O1 4_565 . 132.71(8)
C4 N1 C1 . . 117.5(3)
C4 N1 Cd1 . . 117.9(2)
C1 N1 Cd1 . . 124.6(2)
C3 N2 C4 . . 117.4(3)
C3 N2 Cd1 . 4_666 125.3(2)
C4 N2 Cd1 . 4_666 117.1(2)
O5A N3 O6B . . 115.6(6)
O5A N3 O5B . . 23.4(9)
O6B N3 O5B . . 120.16(10)
O5A N3 O6A . . 120.16(10)
O6B N3 O6A . . 18.7(19)
O5B N3 O6A . . 116.1(5)
O5A N3 O4 . . 119.88(10)
O6B N3 O4 . . 119.92(10)
O5B N3 O4 . . 119.88(10)
O6A N3 O4 . . 119.88(10)
C5 O1 Cd1 . 3_656 130.1(2)
C5 O1 Cd1 . . 118.9(2)
Cd1 O1 Cd1 3_656 . 110.48(8)
C5 O2 Cd1 . 4_666 118.9(2)
Cd1 O3 H3A . . 105(3)
Cd1 O3 H3B . . 110(5)
H3A O3 H3B . . 99(3)
N3 O4 Cd1 . . 116.46(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.342(5) ?
C1 C2 . 1.378(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.375(5) ?
C2 H2 . 0.9300 ?
C3 N2 . 1.331(4) ?
C3 H3 . 0.9300 ?
C4 N1 . 1.333(4) ?
C4 N2 . 1.342(4) ?
C4 C5 . 1.506(5) ?
C5 O2 . 1.233(4) ?
C5 O1 . 1.261(4) ?
Cd1 N1 . 2.376(3) yes
Cd1 N2 4_565 2.353(3) yes
Cd1 O1 . 2.463(2) yes
Cd1 O1 3_656 2.371(2) yes
Cd1 O2 4_565 2.411(2) yes
Cd1 O3 . 2.382(3) yes
Cd1 O4 . 2.339(2) yes
N2 Cd1 4_666 2.353(3) ?
N3 O5A . 1.2514(9) ?
N3 O6B . 1.2513(9) ?
N3 O5B . 1.2515(9) ?
N3 O6A . 1.2515(9) ?
N3 O4 . 1.2541(8) ?
O1 Cd1 3_656 2.371(2) ?
O2 Cd1 4_666 2.411(2) ?
O3 H3A . 0.9000(10) ?
O3 H3B . 0.9000(11) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3A O4 3_656 0.9000(10) 1.976(8) 2.871(4) 173(5)
O3 H3B O5A 1_655 0.9000(11) 2.17(2) 3.045(14) 164(6)
O3 H3B O5B 1_655 0.9000(11) 2.04(3) 2.876(13) 154(6)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N1 C1 C2 C3 . . -0.8(6)
C1 C2 C3 N2 . . 0.0(6)
N1 C4 C5 O2 . . 177.6(3)
N2 C4 C5 O2 . . -0.9(4)
N1 C4 C5 O1 . . -1.2(4)
N2 C4 C5 O1 . . -179.7(3)
N2 C4 N1 C1 . . 2.4(5)
C5 C4 N1 C1 . . -176.0(3)
N2 C4 N1 Cd1 . . -176.8(2)
C5 C4 N1 Cd1 . . 4.8(4)
C2 C1 N1 C4 . . -0.4(5)
C2 C1 N1 Cd1 . . 178.8(3)
O4 Cd1 N1 C4 . . 65.6(2)
N2 Cd1 N1 C4 4_565 . -163.3(2)
O1 Cd1 N1 C4 3_656 . -20.2(3)
O3 Cd1 N1 C4 . . -86.9(2)
O2 Cd1 N1 C4 4_565 . 145.4(3)
O1 Cd1 N1 C4 . . -4.4(2)
O4 Cd1 N1 C1 . . -113.5(3)
N2 Cd1 N1 C1 4_565 . 17.6(3)
O1 Cd1 N1 C1 3_656 . 160.7(3)
O3 Cd1 N1 C1 . . 94.0(3)
O2 Cd1 N1 C1 4_565 . -33.8(3)
O1 Cd1 N1 C1 . . 176.5(3)
C2 C3 N2 C4 . . 1.8(5)
C2 C3 N2 Cd1 . 4_666 -172.5(3)
N1 C4 N2 C3 . . -3.2(5)
C5 C4 N2 C3 . . 175.3(3)
N1 C4 N2 Cd1 . 4_666 171.6(2)
C5 C4 N2 Cd1 . 4_666 -9.9(4)
O2 C5 O1 Cd1 . 3_656 -11.1(5)
C4 C5 O1 Cd1 . 3_656 167.56(19)
O2 C5 O1 Cd1 . . 178.3(3)
C4 C5 O1 Cd1 . . -3.0(4)
O4 Cd1 O1 C5 . . -99.9(2)
N2 Cd1 O1 C5 4_565 . 128.0(3)
O1 Cd1 O1 C5 3_656 . 172.3(3)
N1 Cd1 O1 C5 . . 3.9(2)
O3 Cd1 O1 C5 . . 92.2(2)
O2 Cd1 O1 C5 4_565 . -37.6(3)
O4 Cd1 O1 Cd1 . 3_656 87.84(11)
N2 Cd1 O1 Cd1 4_565 3_656 -44.3(3)
O1 Cd1 O1 Cd1 3_656 3_656 0.0
N1 Cd1 O1 Cd1 . 3_656 -168.36(13)
O3 Cd1 O1 Cd1 . 3_656 -80.10(11)
O2 Cd1 O1 Cd1 4_565 3_656 150.15(10)
O1 C5 O2 Cd1 . 4_666 -170.1(2)
C4 C5 O2 Cd1 . 4_666 11.2(4)
O5A N3 O4 Cd1 . . -169(2)
O6B N3 O4 Cd1 . . -14(2)
O5B N3 O4 Cd1 . . 164(2)
O6A N3 O4 Cd1 . . 7.7(15)
N2 Cd1 O4 N3 4_565 . 5.6(3)
O1 Cd1 O4 N3 3_656 . -85.4(3)
N1 Cd1 O4 N3 . . 138.9(3)
O3 Cd1 O4 N3 . . -129.5(3)
O2 Cd1 O4 N3 4_565 . 64.9(3)
O1 Cd1 O4 N3 . . -156.2(3)
