#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200667.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2200667
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m514
_journal_page_last  m516
_publ_section_title
;
Hydrated sodium cytidine-5'-monophosphate
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Gh. Borodi'
  'A. Hernanz'
  'I. Bratu'
  'Mihaela Pop'
  'R. Navarro'
_chemical_formula_moiety  '2Na 1+, C9 H4 N3 O8 P 2-, 6.5H6 O'
_chemical_formula_sum            'C9 H25 N3 Na2 O14.5 P'
_[local]_cod_chemical_formula_sum_orig 'C9 H25 N3 Na2 O14.50 P'
_chemical_formula_iupac  '2Na 1+, C9 H4 N3 O8 P 2-, 6.5H6 O'
_chemical_formula_weight  484.27
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  14.042(2)
_cell_length_b  8.924(2)
_cell_length_c  16.091(3)
_cell_angle_alpha  90.00
_cell_angle_beta  94.410(2)
_cell_angle_gamma  90.00
_cell_volume  2010.4(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.600
_diffrn_ambient_temperature  293(2)
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
  P1  .16968(18)  -.0823(3)  -.06490(16)  .0229(6) Uani d . 1 . . P
  P2  .39336(18)  .1952(3)  .63987(15)  .0198(6) Uani d . 1 . . P
  Na1  .0835(3)  -.0826(6)  -.2672(3)  .0423(12) Uani d . 1 . . Na
  Na2  .4120(7)  .3703(14)  -.0182(6)  .048(3) Uiso d P  .50 . . Na
  Na3  .1728(3)  .1896(9)  .5255(3)  .0670(19) Uani d . 1 . . Na
  Na4  .2335(3)  -.3538(5)  -.3429(3)  .0396(12) Uani d . 1 . . Na
  Na5  .4356(7)  .2826(15)  .0085(6)  .054(3) Uiso d P  .50 . . Na
  O1  .0873(5)  -.1337(8)  -.1248(4)  .0286(18) Uani d . 1 . . O
  O2  .1901(5)  .0816(8)  -.0701(5)  .0314(18) Uani d . 1 . . O
  O3  .2581(5)  -.1764(9)  -.0737(4)  .0292(18) Uani d . 1 . . O
  O4  .1371(5)  -.1059(9)  .0279(4)  .0312(18) Uani d . 1 . . O
  O5  -.0680(5)  .0977(9)  .1924(5)  .036(2) Uani d . 1 . . O
  H5  -.1227  .0637  .1785  .053 Uiso calc R 1 . . H
  O6  -.1200(5)  -.1802(10)  .1454(5)  .044(2) Uani d . 1 . . O
  H6  -.1422  -.2544  .1182  .066 Uiso calc R 1 . . H
  O7  .1006(5)  -.2005(9)  .1957(4)  .0313(18) Uani d . 1 . . O
  O8  .0725(5)  .0252(11)  .3942(5)  .042(2) Uani d . 1 . . O
  O9  .3346(5)  .2469(9)  .5628(4)  .0317(19) Uani d . 1 . . O
  O10  .3747(5)  .2880(9)  .7162(4)  .0298(18) Uani d . 1 . . O
  O11  .3837(5)  .0294(8)  .6580(4)  .0281(18) Uani d . 1 . . O
  O12  .5036(5)  .2166(8)  .6217(5)  .0293(18) Uani d . 1 . . O
  O13  .7240(5)  .0249(8)  .4688(5)  .0317(18) Uani d . 1 . . O
  H13A  .7377  -.0781  .4789  .038 Uiso calc R 1 . . H
  O14  .6850(5)  .3037(10)  .4262(4)  .037(2) Uani d . 1 . . O
  H14  .6898  .4089  .4184  .044 Uiso calc R 1 . . H
  O15  .7016(5)  .3083(8)  .6201(4)  .0264(16) Uani d . 1 . . O
  O16  .9300(5)  .0809(11)  .6144(4)  .039(2) Uani d . 1 . . O
  O17  .2537(5)  -.1368(10)  -.2495(4)  .039(2) Uani d . 1 . . O
  O18  .1935(5)  -.5996(10)  -.2992(5)  .046(2) Uani d . 1 . . O
  O19  .0759(5)  -.2665(11)  -.3748(5)  .046(2) Uani d . 1 . . O
  O20  .3957(7)  -.4302(10)  -.2318(6)  .063(3) Uani d . 1 . . O
  O21  .3753(5)  .1765(11)  -.1244(5)  .044(2) Uani d . 1 . . O
  O22  .4998(5)  -.1758(10)  .7342(5)  .042(2) Uani d . 1 . . O
  O23  .2795(7)  .5301(11)  -.0977(6)  .065(3) Uani d . 1 . . O
  O24  .1118(6)  .1267(12)  .6513(6)  .056(3) Uani d . 1 . . O
  O25  .5326(7)  -.0222(13)  .8897(6)  .063(3) Uani d . 1 . . O
  O26  .4106(7)  -.2112(16)  .0395(7)  .088(4) Uani d . 1 . . O
  O27  .4537(10)  .072(2)  .0972(8)  .113(5) Uani d . 1 . . O
  O28  .0438(6)  .3623(12)  .5052(5)  .057(3) Uani d . 1 . . O
  O29  .2885(13)  .247(3)  .0494(12)  .056(5) Uiso d P  .50 . . O
  O30  .2644(12)  .311(2)  .0210(11)  .048(5) Uiso d P  .50 . . O
  N1  .1389(6)  .0166(11)  .2694(5)  .026(2) Uani d . 1 . . N
  N2  .2150(6)  .1356(11)  .3870(5)  .030(2) Uani d . 1 . . N
  N3  .3610(6)  .2396(11)  .3805(5)  .033(2) Uani d . 1 . . N
  H3A  .4107  .2642  .3533  .040 Uiso calc R 1 . . H
  H3B  .3601  .2618  .4338  .040 Uiso calc R 1 . . H
  N4  .7813(5)  .0935(11)  .6599(5)  .024(2) Uani d . 1 . . N
  N5  .9086(6)  -.0274(11)  .7379(5)  .029(2) Uani d . 1 . . N
  N6  .8829(6)  -.1274(11)  .8657(5)  .030(2) Uani d . 1 . . N
  H6A  .8449  -.1507  .9047  .036 Uiso calc R 1 . . H
  H6B  .9443  -.1482  .8728  .036 Uiso calc R 1 . . H
  C1  .0603(7)  -.0722(13)  .2309(6)  .026(2) Uani d . 1 . . C
  H1  .0177  -.1042  .2747  .031 Uiso calc R 1 . . H
  C2  .0006(8)  .0061(14)  .1604(6)  .030(3) Uani d . 1 . . C
  H2  .0429  .0673  .1265  .036 Uiso calc R 1 . . H
  C3  -.0375(7)  -.1284(13)  .1101(6)  .028(3) Uani d . 1 . . C
  H3  -.0519  -.1011  .0501  .034 Uiso calc R 1 . . H
  C4  .0429(7)  -.2419(13)  .1200(6)  .027(2) Uani d . 1 . . C
  H4  .0146  -.3431  .1285  .032 Uiso calc R 1 . . H
  C5  .1067(8)  -.2517(15)  .0498(7)  .037(3) Uani d . 1 . . C
  H5A  .1630  -.3144  .0667  .044 Uiso calc R 1 . . H
  H5B  .0718  -.2994  .0009  .044 Uiso calc R 1 . . H
  C6  .1405(7)  .0579(14)  .3526(6)  .027(3) Uani d . 1 . . C
  C7  .2890(7)  .1704(12)  .3421(6)  .026(2) Uani d . 1 . . C
  C8  .2888(8)  .1321(14)  .2578(6)  .031(3) Uani d . 1 . . C
  H8  .3398  .1602  .2254  .037 Uiso calc R 1 . . H
  C9  .2141(7)  .0546(14)  .2248(6)  .028(3) Uani d . 1 . . C
  H9  .2131  .0246  .1681  .034 Uiso calc R 1 . . H
  C10  .7490(7)  .1859(13)  .5880(6)  .022(2) Uani d . 1 . . C
  H10  .8054  .2217  .5592  .027 Uiso calc R 1 . . H
  C11  .6787(7)  .1107(13)  .5261(6)  .024(2) Uani d . 1 . . C
  H11  .6332  .0475  .5558  .028 Uiso calc R 1 . . H
  C12  .6279(7)  .2492(12)  .4889(6)  .023(2) Uani d . 1 . . C
  H12  .5617  .2249  .4655  .028 Uiso calc R 1 . . H
  C13  .6269(6)  .3559(13)  .5593(6)  .023(2) Uani d . 1 . . C
  H13  .6428  .4581  .5390  .028 Uiso calc R 1 . . H
  C14  .5355(7)  .3652(13)  .6035(7)  .029(3) Uani d . 1 . . C
  H14A  .5471  .4228  .6559  .035 Uiso calc R 1 . . H
  H14B  .4857  .4177  .5676  .035 Uiso calc R 1 . . H
  C15  .8771(7)  .0448(13)  .6700(7)  .029(3) Uani d . 1 . . C
  C16  .8475(7)  -.0606(13)  .7956(6)  .026(2) Uani d . 1 . . C
  C17  .7488(7)  -.0167(13)  .7859(6)  .027(3) Uani d . 1 . . C
  H17  .7063  -.0387  .8274  .032 Uiso calc R 1 . . H
  C18  .7201(7)  .0548(13)  .7177(6)  .027(2) Uani d . 1 . . C
  H18  .6545  .0804  .7082  .032 Uiso calc 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
  P1  .0229(13)  .0223(15)  .0238(14)  .0026(13)  .0027(11)  .0012(13)
  P2  .0233(13)  .0162(14)  .0205(13)  -.0012(12)  .0061(10)  -.0010(12)
  Na1  .034(2)  .051(3)  .043(3)  .012(2)  .0094(19)  -.005(3)
  Na3  .034(3)  .129(6)  .039(3)  -.001(4)  .007(2)  .007(4)
  Na4  .042(3)  .031(3)  .048(3)  .001(2)  .018(2)  .000(2)
  O1  .023(4)  .027(5)  .035(4)  .002(3)  -.002(3)  .003(3)
  O2  .035(4)  .018(4)  .042(5)  .001(4)  .008(3)  .009(4)
  O3  .018(3)  .033(5)  .037(4)  .003(3)  .000(3)  -.001(4)
  O4  .039(4)  .022(5)  .034(4)  -.013(4)  .011(3)  -.002(3)
  O5  .031(4)  .034(5)  .042(4)  .012(4)  .006(3)  -.009(4)
  O6  .033(4)  .038(5)  .063(5)  -.022(4)  .022(4)  -.027(4)
  O7  .035(4)  .030(5)  .028(4)  .007(4)  -.006(3)  -.007(4)
  O8  .033(4)  .064(6)  .028(4)  -.011(4)  .007(4)  -.006(4)
  O9  .029(4)  .039(5)  .027(4)  -.006(4)  .003(3)  .002(4)
  O10  .031(4)  .026(5)  .033(4)  .009(4)  .005(3)  -.003(4)
  O11  .033(4)  .021(4)  .031(4)  -.003(3)  .006(3)  .004(3)
  O12  .021(3)  .018(4)  .051(4)  .003(3)  .016(3)  .004(4)
  O13  .035(4)  .013(4)  .048(5)  .000(3)  .012(4)  .000(4)
  O14  .049(5)  .037(5)  .026(4)  .003(4)  .014(3)  .012(4)
  O15  .030(4)  .019(4)  .030(4)  .002(3)  -.001(3)  .001(3)
  O16  .023(4)  .065(7)  .031(4)  .011(4)  .008(3)  .012(4)
  O17  .029(4)  .049(5)  .039(4)  .005(4)  .010(3)  .003(4)
  O18  .038(4)  .042(6)  .059(5)  .007(4)  .011(4)  .011(5)
  O19  .038(5)  .049(6)  .051(5)  -.002(4)  .004(4)  .002(4)
  O20  .073(7)  .029(6)  .090(7)  -.017(5)  .037(6)  -.013(5)
  O21  .036(4)  .053(6)  .041(4)  .000(4)  -.002(3)  -.003(5)
  O22  .037(4)  .050(6)  .041(4)  .018(4)  .007(4)  .010(4)
  O23  .081(7)  .038(6)  .078(7)  -.003(5)  .026(6)  -.012(5)
  O24  .053(5)  .059(7)  .058(5)  -.013(5)  .011(5)  .008(5)
  O25  .052(6)  .077(8)  .058(6)  .022(5)  -.003(5)  -.001(6)
  O26  .061(7)  .098(10)  .099(9)  .001(7)  -.023(6)  .016(8)
  O27  .118(11)  .137(15)  .085(9)  -.021(10)  .000(8)  -.008(9)
  O28  .059(5)  .056(7)  .057(6)  .002(5)  .009(5)  -.010(5)
  N1  .026(5)  .029(6)  .024(5)  -.009(4)  .001(4)  .005(4)
  N2  .023(5)  .038(6)  .029(5)  .006(4)  .000(4)  .003(4)
  N3  .028(5)  .040(7)  .032(5)  -.001(5)  .004(4)  -.004(5)
  N4  .020(4)  .028(5)  .024(4)  -.004(4)  -.001(4)  .004(4)
  N5  .027(5)  .038(6)  .021(5)  .002(4)  -.006(4)  -.006(4)
  N6  .030(5)  .032(6)  .028(5)  .004(4)  .000(4)  .008(4)
  C1  .032(6)  .028(6)  .018(5)  -.011(6)  .007(4)  .000(5)
  C2  .033(6)  .028(7)  .030(6)  -.008(5)  .005(5)  .002(5)
  C3  .026(5)  .035(7)  .024(5)  -.010(5)  .003(4)  -.001(5)
  C4  .029(6)  .015(5)  .036(6)  -.010(5)  .002(5)  -.004(5)
  C5  .040(7)  .039(8)  .031(6)  -.002(6)  .007(5)  .003(6)
  C6  .025(6)  .040(7)  .016(5)  .006(5)  -.004(4)  -.005(5)
  C7  .016(5)  .018(6)  .042(6)  .002(5)  -.001(5)  -.002(5)
  C8  .033(6)  .033(7)  .026(6)  -.011(6)  .002(5)  .003(5)
  C9  .029(5)  .034(7)  .021(5)  -.002(5)  .004(4)  .006(5)
  C10  .017(5)  .028(6)  .021(5)  -.001(5)  -.004(4)  -.003(5)
  C11  .031(6)  .019(6)  .023(5)  .008(5)  .012(4)  .000(5)
  C12  .020(5)  .026(6)  .024(5)  -.004(5)  .006(4)  .006(5)
  C13  .021(5)  .027(6)  .020(5)  -.004(5)  -.004(4)  .007(5)
  C14  .023(5)  .022(6)  .044(7)  .003(5)  .010(5)  .000(5)
  C15  .020(5)  .032(7)  .033(6)  -.003(5)  -.006(5)  .004(6)
  C16  .023(5)  .027(7)  .029(6)  -.007(5)  .008(4)  -.005(5)
  C17  .027(6)  .030(7)  .026(6)  .007(5)  .015(5)  -.006(5)
  C18  .020(5)  .033(6)  .028(5)  .001(5)  .004(4)  .009(5)
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
  P1 O2 . 1.494(8) ?
  P1 O3 . 1.515(7) ?
  P1 O1 . 1.518(7) ?
  P1 O4 . 1.609(7) ?
  P1 Na1 . 3.385(5) ?
  P2 O9 . 1.507(7) ?
  P2 O11 . 1.516(8) ?
  P2 O10 . 1.521(7) ?
  P2 O12 . 1.609(7) ?
  Na1 O1 . 2.334(8) ?
  Na1 O24 1_554 2.334(11) ?
  Na1 O19 . 2.381(10) ?
  Na1 O17 . 2.434(8) ?
  Na1 N5 1_454 2.512(10) ?
  Na1 Na4 . 3.489(6) ?
  Na2 Na5 .  .940(13) ?
  Na2 O30 . 2.27(2) ?
  Na2 O25 2_656 2.357(14) ?
  Na2 O29 . 2.38(2) ?
  Na2 O21 . 2.458(13) ?
  Na2 O23 . 2.602(15) ?
  Na2 O26 2_655 2.643(15) ?
  Na2 O27 2_655 2.966(19) ?
  Na3 O24 . 2.326(10) yes
  Na3 O9 . 2.361(9) yes
  Na3 O28 . 2.382(11) yes
  Na3 N2 . 2.400(10) yes
  Na3 O8 . 2.855(10) yes
  Na3 C6 . 3.022(11) ?
  Na4 O14 2_645 2.306(9) yes
  Na4 O19 . 2.364(9) yes
  Na4 O18 . 2.384(10) yes
  Na4 O13 2_645 2.413(9) yes
  Na4 O17 . 2.455(9) yes
  Na4 O20 . 2.868(12) yes
  Na5 O29 . 2.24(2) yes
  Na5 O26 2_655 2.350(15) yes
  Na5 O27 . 2.36(2) yes
  Na5 O25 2_656 2.410(16) yes
  Na5 O21 . 2.430(13) yes
  Na5 O30 . 2.44(2) yes
  O4 C5 . 1.422(15) ?
  O5 C2 . 1.392(13) ?
  O5 H5 .  .8400 ?
  O6 C3 . 1.407(12) ?
  O6 H6 .  .8400 ?
  O7 C1 . 1.415(13) ?
  O7 C4 . 1.457(11) ?
  O8 C6 . 1.242(12) ?
  O12 C14 . 1.437(13) ?
  O13 C11 . 1.389(12) ?
  O13 Na4 2_655 2.413(9) ?
  O13 H13A .  .9500 ?
  O14 C12 . 1.422(11) ?
  O14 Na4 2_655 2.306(9) ?
  O14 H14 .  .9500 ?
  O15 C10 . 1.399(13) ?
  O15 C13 . 1.442(11) ?
  O16 C15 . 1.247(12) ?
  O24 Na1 1_556 2.334(11) ?
  O25 Na2 2_646 2.357(14) ?
  O25 Na5 2_646 2.410(16) ?
  O26 Na5 2_645 2.350(15) ?
  O26 Na2 2_645 2.643(15) ?
  O27 Na2 2_645 2.966(19) ?
  O29 O30 .  .79(2) ?
  N1 C9 . 1.364(13) ?
  N1 C6 . 1.388(13) ?
  N1 C1 . 1.457(13) ?
  N2 C6 . 1.337(14) ?
  N2 C7 . 1.346(13) ?
  N3 C7 . 1.300(13) ?
  N3 H3B .  .8800 ?
  N3 H3A .  .8800 ?
  N4 C18 . 1.358(12) ?
  N4 C15 . 1.412(12) ?
  N4 C10 . 1.464(13) ?
  N5 C15 . 1.316(13) ?
  N5 C16 . 1.345(13) ?
  N5 Na1 1_656 2.512(10) ?
  N6 C16 . 1.337(13) ?
  N6 H6B .  .8800 ?
  N6 H6A .  .8800 ?
  C1 C2 . 1.528(15) ?
  C1 H1 . 1.0000 ?
  C2 C3 . 1.521(16) ?
  C2 H2 . 1.0000 ?
  C3 C4 . 1.516(15) ?
  C3 H3 . 1.0000 ?
  C4 C5 . 1.498(15) ?
  C4 H4 . 1.0000 ?
  C5 H5A .  .9900 ?
  C5 H5B .  .9900 ?
  C7 C8 . 1.399(14) ?
  C8 C9 . 1.333(15) ?
  C8 H8 .  .9500 ?
  C9 H9 .  .9500 ?
  C10 C11 . 1.505(14) ?
  C10 H10 . 1.0000 ?
  C11 C12 . 1.527(15) ?
  C11 H11 . 1.0000 ?
  C12 C13 . 1.481(15) ?
  C12 H12 . 1.0000 ?
  C13 C14 . 1.516(14) ?
  C13 H13 . 1.0000 ?
  C14 H14A .  .9900 ?
  C14 H14B .  .9900 ?
  C16 C17 . 1.437(14) ?
  C17 C18 . 1.307(15) ?
  C17 H17 .  .9500 ?
  C18 H18 .  .9500 ?