##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
data_global
_audit_creation_method     'from SHELXL97 with Word-Perfect Macro PRPKAPPA'
_journal_date_recd_electronic     2001-04-20
_journal_date_accepted     2001-04-30
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2001
_journal_volume     57
_journal_issue      8
_journal_page_first     918
_journal_page_last     921
_journal_paper_category     FM
_publ_contact_author_name
;
Dr Christopher Glidewell
;
_publ_contact_author_address
;
School of Chemistry,
University of St Andrews,
St Andrews, Fife KY16 9ST, UK
;
_publ_contact_author_email     'cg@st-andrews.ac.uk'
_publ_contact_author_fax     '01334-483808'
_publ_contact_author_phone     '01334-463839'
_publ_section_title
;
[6-Amino-3-methyl-5-nitrosopyrimidine-2,4(1H,3H)dionato]sodium
dihydrate at 150 K: coordination-polymer ladders linked by hydrogen bonds
;
loop_
    _publ_author_name
    _publ_author_address
    'Cuesta, Rafael'
;      Departamento de Química Inorgánica y Orgánica
       EUP de Linares
       Universidad de Jaén
       23700 - Linares (Jaén), Spain
;
    "Arranz-Mascarós, Paloma"
;      Departamento de Química Inorgánica y Orgánica
       Universidad de Jaén
       23071 - Jaén, Spain
;
    'Low, John N.'
;    Department of Chemistry, University of Aberdeen,
     Meston Walk, Old Aberdeen AB24 3UE, Scotland
;
    'Glidewell, Christopher'
;    School of Chemistry, University of St Andrews,
     St Andrews, Fife KY16 9ST, Scotland
;
data_I
_chemical_name_systematic
;
Diaqua[6-amino-3-methyl-5-nitrosopyrimidine-2,4(1H,3H)dionato]sodium
;
_chemical_name_common     ?
_chemical_formula_moiety     'C5 H9 N4 Na O5'
_chemical_formula_sum     'C5 H9 N4 Na O5'
_chemical_formula_iupac     'Na(C5 H5 N4 O3 ) , 2H2 O '
_chemical_formula_weight     228.15
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P-1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.0529(2)
_cell_length_b     8.1852(2)
_cell_length_c     8.7450(6)
_cell_angle_alpha     63.365(2)
_cell_angle_beta     89.575(2)
_cell_angle_gamma     88.637(3)
_cell_volume     451.14(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     1991
_cell_measurement_theta_min     3.9
_cell_measurement_theta_max     27.5
_cell_measurement_temperature     150(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     pink
_exptl_crystal_size_max      .20
_exptl_crystal_size_mid      .10
_exptl_crystal_size_min      .02
_exptl_crystal_density_diffrn     1.680
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     236
_exptl_absorpt_coefficient_mu      .186
_exptl_absorpt_correction_type     Multi-scan
_exptl_absorpt_process_details     '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min      .964
_exptl_absorpt_correction_T_max      .996
_exptl_special_details
;
The program Denzo-SMN (Otwinowski & Minor, 1997) uses a scaling
algorithm [Fox, G.C. & Holmes, K.C. (1966).  Acta Cryst. 20,
886-891] which effectively corrects for
absorption effects. High redundancy data were used in the scaling
program hence the 'multi-scan' code word was used. No transmission
coefficients are available from the program (only scale factors for each
frame). The scale factors in the experimental table are calculated
from the 'size' command in the SHELXL97 input file.
;
_diffrn_ambient_temperature     150(2)
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed X-ray tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Kappa-CCD'
_diffrn_measurement_method     'φ scans, and ω scans with κ offsets'
_diffrn_reflns_number     4901
_diffrn_reflns_av_R_equivalents      .067
_diffrn_reflns_av_sigmaI/netI      .077
_diffrn_reflns_theta_min     3.9
_diffrn_reflns_theta_max     27.5
_diffrn_reflns_theta_full     25.0
_diffrn_measured_fraction_theta_max      .954
_diffrn_measured_fraction_theta_full      .985
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     11
_diffrn_standards_decay_%     negligible
_reflns_number_total     1991
_reflns_number_gt     1458
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .071
_refine_ls_R_factor_gt      .049
_refine_ls_wR_factor_ref      .136
_refine_ls_goodness_of_fit_ref      .984
_refine_ls_restrained_S_all      .984
_refine_ls_number_reflns     1991
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0779P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .32
_refine_diff_density_min      -.47
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N'  .0061  .0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Na' 'Na'  .0362  .0249
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'Kappa-CCD Server Software (Nonius, 1997)'
_computing_cell_refinement     'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction     'DENZO-SMN'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON (Spek, 2001)'
_computing_publication_material     'SHELXL97  and PRPKAPPA (Ferguson, 1999)'
loop_
    _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_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Na1  .33332(11)  .85236(10)  -.03829(9)  .0208(2) Uani d . 1 . . Na
    N1  .2136(2) 1.1757(2)  .2375(2)  .0173(4) Uani d . 1 . . N
    C2  .2930(3) 1.0124(2)  .2665(2)  .0161(4) Uani d . 1 . . C
    O2  .34758(19)  .98198(18)  .14710(17)  .0223(3) Uani d . 1 . . O
    N3  .3163(2)  .8730(2)  .4347(2)  .0168(4) Uani d . 1 . . N
    C3  .3853(3)  .6917(3)  .4593(3)  .0234(5) Uani d . 1 . . C
    C4  .2890(3)  .9018(2)  .5771(2)  .0164(4) Uani d . 1 . . C
    O4  .33343(19)  .78137(17)  .72124(17)  .0218(3) Uani d . 1 . . O
    C5  .2073(3) 1.0790(2)  .5451(2)  .0159(4) Uani d . 1 . . C
    N5  .1774(2) 1.1008(2)  .6860(2)  .0215(4) Uani d . 1 . . N
    O5  .0999(2) 1.25185(19)  .66934(18)  .0268(4) Uani d . 1 . . O
    C6  .1694(3) 1.2109(2)  .3691(2)  .0156(4) Uani d . 1 . . C
    N6  .0943(2) 1.3722(2)  .3366(2)  .0223(4) Uani d . 1 . . N
    O7  .03812(19)  .72028(17)  .05121(17)  .0220(3) Uani d . 1 . . O
    O8  .5538(2)  .61206(19)  .0984(2)  .0378(4) Uani d . 1 . . O
    H3A  .4198  .6974  .3483  .035 Uiso calc PR  .50 . . H
    H3B  .2853  .6025  .5114  .035 Uiso calc PR  .50 . . H
    H3C  .4969  .6546  .5344  .035 Uiso calc PR  .50 . . H
    H3D  .3815  .6056  .5811  .035 Uiso calc PR  .50 . . H
    H3E  .5160  .7005  .4180  .035 Uiso calc PR  .50 . . H
    H3F  .3044  .6484  .3950  .035 Uiso calc PR  .50 . . H
    H6A  .0742 1.4542  .2302  .027 Uiso calc R 1 . . H
    H6B  .0642 1.3979  .4215  .027 Uiso calc R 1 . . H
    H71  -.0375  .7447  -.0303  .033 Uiso d R 1 . . H
    H72  -.0203  .7550  .1160  .033 Uiso d R 1 . . H
    H81  .5625  .4975  .1476  .057 Uiso d R 1 . . H
    H82  .6407  .6478  .0254  .057 Uiso d R 1 . . H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Na1  .0288(5)  .0220(4)  .0114(4)  .0011(3)  -.0004(3)  -.0073(3)
    N1  .0236(9)  .0184(8)  .0095(8)  .0021(7)  -.0006(6)  -.0059(6)
    C2  .0188(9)  .0193(9)  .0098(9)  -.0009(7)  -.0003(7)  -.0061(7)
    O2  .0316(8)  .0243(7)  .0142(8)  .0016(6)  .0026(6)  -.0116(6)
    N3  .0222(8)  .0158(8)  .0124(9)  .0014(6)  -.0003(6)  -.0065(6)
    C3  .0324(11)  .0169(10)  .0222(11)  .0024(8)  .0001(9)  -.0101(8)
    C4  .0159(9)  .0195(9)  .0126(9)  -.0033(7)  -.0002(7)  -.0060(7)
    O4  .0310(8)  .0196(7)  .0116(7)  .0024(6)  -.0035(6)  -.0040(6)
    C5  .0178(9)  .0185(9)  .0120(10)  -.0009(7)  .0013(7)  -.0074(8)
    N5  .0247(9)  .0226(9)  .0198(9)  -.0026(7)  .0026(7)  -.0117(7)
    O5  .0367(8)  .0248(8)  .0198(8)  .0069(6)  .0009(6)  -.0112(6)
    C6  .0168(9)  .0157(9)  .0138(10)  .0001(7)  -.0001(7)  -.0064(8)
    N6  .0317(9)  .0201(8)  .0147(9)  .0050(7)  .0000(7)  -.0077(7)
    O7  .0264(7)  .0269(7)  .0125(7)  .0040(6)  -.0006(6)  -.0089(6)
    O8  .0395(9)  .0242(8)  .0340(10)  .0044(7)  -.0012(7)  .0006(7)
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
    Na1 O2 . 2.3052(15) y
    Na1 O7 . 2.3325(15) y
    Na1 O8 . 2.3431(16) y
    N1 C2 . 1.352(2) y
    C2 N3 . 1.408(2) y
    N3 C4 . 1.378(2) y
    C4 C5 . 1.454(3) y
    C5 C6 . 1.452(3) y
    C6 N1 . 1.339(2) y
    Na1 O4 1_554 2.4198(15) y
    Na1 N5 1_554 2.5872(18) y
    Na1 O2 2_675 2.6011(16) y
    C2 O2 . 1.234(2) y
    N3 C3 . 1.472(2) y
    C4 O4 . 1.240(2) y
    C5 N5 . 1.336(3) y
    N5 O5 . 1.287(2) y
    C6 N6 . 1.318(2) y
    C3 H3A .  .9800 no
    C3 H3B .  .9800 no
    C3 H3C .  .9800 no
    C3 H3D .  .9800 no
    C3 H3E .  .9800 no
    C3 H3F .  .9800 no
    N6 H6A .  .8800 no
    N6 H6B .  .8800 no
    O7 H71 .  .840 no
    O7 H72 .  .841 no
    O8 H81 .  .839 no
    O8 H82 .  .839 no
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
    _geom_angle_publ_flag
    O2 Na1 O7 . . 96.20(6) y
    O7 Na1 O4 . 1_554 91.45(5) y
    O4 Na1 O2 1_554 2_675 88.93(5) y
    O2 Na1 O2 2_675 . 82.90(5) y
    O8 Na1 O2 . . 98.51(6) y
    O8 Na1 O7 . . 104.82(6) y
    O8 Na1 O4 . 1_554 88.71(6) y
    O8 Na1 O2 . 2_675 78.50(5) y
    N5 Na1 O2 1_554 . 105.25(6) y
    N5 Na1 O7 1_554 . 89.58(5) y
    N5 Na1 O4 1_554 1_554 65.15(5) y
    N5 Na1 O2 1_554 2_675 87.58(5) y
    O2 Na1 O4 . 1_554 167.76(6) y
    O7 Na1 O2 . 2_675 176.67(5) y
    O8 Na1 N5 . 1_554 150.70(7) y
    Na1 O2 Na1 . 2_675 97.10(5) y
    C6 N1 C2 . . 120.06(16) no
    O2 C2 N1 . . 121.06(16) no
    O2 C2 N3 . . 118.45(17) no
    N1 C2 N3 . . 120.48(17) no
    C2 O2 Na1 . . 155.22(12) no
    C2 O2 Na1 . 2_675 107.64(11) no
    C4 N3 C2 . . 122.94(16) no
    C4 N3 C3 . . 118.50(16) no
    C2 N3 C3 . . 118.42(16) no
    N3 C3 H3A . . 109.5 no
    N3 C3 H3B . . 109.5 no
    H3A C3 H3B . . 109.5 no
    N3 C3 H3C . . 109.5 no
    H3A C3 H3C . . 109.5 no
    H3B C3 H3C . . 109.5 no
    N3 C3 H3D . . 109.5 no
    N3 C3 H3E . . 109.5 no
    H3D C3 H3E . . 109.5 no
    N3 C3 H3F . . 109.5 no
    H3D C3 H3F . . 109.5 no
    H3E C3 H3F . . 109.5 no
    O4 C4 N3 . . 120.52(18) no
    O4 C4 C5 . . 123.74(18) no
    N3 C4 C5 . . 115.74(16) no
    C4 O4 Na1 . 1_556 119.72(12) no
    N5 C5 C6 . . 127.50(17) no
    N5 C5 C4 . . 114.32(16) no
    C6 C5 C4 . . 118.17(17) no
    O5 N5 C5 . . 118.24(16) no
    O5 N5 Na1 . 1_556 125.85(12) no
    C5 N5 Na1 . 1_556 115.11(12) no
    N6 C6 N1 . . 118.68(17) no
    N6 C6 C5 . . 119.40(17) no
    N1 C6 C5 . . 121.90(16) no
    C6 N6 H6A . . 120.0 no
    C6 N6 H6B . . 120.0 no
    H6A N6 H6B . . 120.0 no
    Na1 O7 H71 . . 112.9 no
    Na1 O7 H72 . . 114.2 no
    H71 O7 H72 . . 104.2 no
    Na1 O8 H81 . . 141.6 no
    Na1 O8 H82 . . 99.2 no
    H81 O8 H82 . . 106.4 no
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_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C4 C5 N5 O5 . . . . -177.88(17) y
    C6 C5 N5 O5 . . . . 2.9(3) y
    C5 C4 O4 Na1 . . . 1_556 -10.0(3) y
    N1 C2 O2 Na1 . . . . -106.8(3) y
    N1 C2 O2 Na1 . . . 2_675 76.4(2) y
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
    _geom_hbond_publ_flag
    N6 H6B O5 .  .88 1.96 2.621(3) 130 y
    O7 H71 N1 2_575  .84 2.05 2.884(2) 176 y
    O7 H72 O5 2_576  .84 1.93 2.725(2) 157 y
    O8 H81 O4 2_666  .84 2.16 2.972(2) 164 y
    O8 H82 N1 2_675  .84 2.34 3.135(2) 158 y
