#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012032.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_2012032
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  680
_journal_page_last  682
_publ_section_title
;
Bis[N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-
yl)glycylglycinato]triaquacalcium: coordination polymer chains linked by
hydrogen bonds
;
loop_
_publ_author_name
  'Low, John N.'
  'Arranz, Paloma'
  'Cobo, Justo'
  'Fontecha, M. Angeles'
  'Godino, M. Luz'
  "L\'opez, Rafael"
  'Cannon, Debbie'
  'Quesada, Antonio'
  'Glidewell, Christopher'
_chemical_formula_moiety  'C18 H28 Ca N12 O13'
_chemical_formula_sum  'C18 H28 Ca N12 O13'
_chemical_formula_iupac  '[Ca (C9 H11 N6 O5)2 (H2 O1)3]'
_chemical_formula_weight  660.60
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  12.7815(7)
_cell_length_b  7.7010(7)
_cell_length_c  26.271(2)
_cell_angle_alpha  90
_cell_angle_beta  96.418(5)
_cell_angle_gamma  90
_cell_volume  2569.7(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.708
_diffrn_ambient_temperature  150(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
  Ca1  .5000  .26170(14)  .2500  .0340(3) Uani d S 1 . . Ca
  N1  .71309(17)  .0713(3)  .04356(9)  .0232(6) Uani d . 1 . . N
  C2  .80029(19)  .0093(4)  .07061(11)  .0211(6) Uani d . 1 . . C
  N21  .81256(17)  .0356(3)  .12074(9)  .0235(6) Uani d . 1 . . N
  H21  .8675  -.0102  .1391  .028 Uiso calc R 1 . . H
  O21  .57497(16)  .1272(3)  .18061(9)  .0366(6) Uani d . 1 . . O
  C21  .7382(2)  .1377(4)  .14670(11)  .0247(7) Uani d . 1 . . C
  H21A  .7176  .2406  .1253  .030 Uiso calc R 1 . . H
  H21B  .7752  .1804  .1794  .030 Uiso calc R 1 . . H
  N22  .62534(18)  -.1190(3)  .14391(9)  .0250(6) Uani d . 1 . . N
  H22A  .6735  -.1674  .1271  .030 Uiso calc R 1 . . H
  C22  .6389(2)  .0455(4)  .15817(11)  .0235(7) Uani d . 1 . . C
  C23  .5362(2)  -.2237(4)  .15430(12)  .0280(7) Uani d . 1 . . C
  H23A  .5035  -.2745  .1217  .034 Uiso calc R 1 . . H
  H23B  .4832  -.1477  .1678  .034 Uiso calc R 1 . . H
  C24  .5645(2)  -.3702(4)  .19252(11)  .0239(7) Uani d . 1 . . C
  O22  .64762(16)  -.3587(3)  .22229(9)  .0432(6) Uani d . 1 . . O
  O23  .49875(14)  -.4923(3)  .19159(7)  .0271(5) Uani d . 1 . . O
  N3  .87758(16)  -.0826(3)  .04927(9)  .0207(5) Uani d . 1 . . N
  C3  .9703(2)  -.1513(4)  .08167(11)  .0282(7) Uani d . 1 . . C
  H3A 1.0202  -.0568  .0908  .042 Uiso calc R 1 . . H
  H3B 1.0043  -.2409  .0628  .042 Uiso calc R 1 . . H
  H3C  .9478  -.2019  .1129  .042 Uiso calc R 1 . . H
  C4  .8704(2)  -.1138(4)  -.00318(11)  .0225(7) Uani d . 1 . . C
  O4  .94132(14)  -.1910(3)  -.02184(8)  .0281(5) Uani d . 1 . . O
  C5  .7752(2)  -.0524(4)  -.03337(11)  .0210(6) Uani d . 1 . . C
  N5  .76720(18)  -.0941(3)  -.08314(9)  .0274(6) Uani d . 1 . . N
  O5  .68578(15)  -.0401(3)  -.11212(8)  .0350(6) Uani d . 1 . . O
  C6  .6993(2)  .0414(4)  -.00688(11)  .0222(6) Uani d . 1 . . C
  N6  .61208(17)  .0987(3)  -.03334(10)  .0300(6) Uani d . 1 . . N
  H6A  .5649  .1548  -.0177  .036 Uiso calc R 1 . . H
  H6B  .6012  .0807  -.0666  .036 Uiso calc R 1 . . H
  O1  .3833(3)  -.0182(6)  .22220(19)  .0398(11) Uani d PD  .50 . . O
  H1AW  .3638  -.1157  .2375  .048 Uiso d PD  .50 . . H
  H1BW  .3286  .0123  .2006  .048 Uiso d PD  .50 . . H
  O2  .6553(3)  .1986(6)  .29770(16)  .0276(10) Uani d PD  .50 . . O
  H2AW  .7164  .1892  .2864  .033 Uiso d PD  .50 . . H
  H2BW  .6535  .1404  .3252  .033 Uiso d PD  .50 . . H
  O3  .3257(3)  .3417(6)  .22504(19)  .0392(12) Uani d PD  .50 . . O
  H3AW  .3247  .4461  .2395  .047 Uiso d PD  .50 . . H
  H3BW  .2620  .2978  .2262  .047 Uiso d PD  .50 . . 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
  Ca1  .0218(5)  .0597(7)  .0204(5)  .000  .0022(3)  .000
  N1  .0210(12)  .0223(14)  .0265(14)  .0006(10)  .0037(10)  -.0018(11)
  C2  .0208(14)  .0181(16)  .0244(17)  -.0019(11)  .0034(11)  .0021(13)
  N21  .0234(12)  .0216(14)  .0255(14)  .0006(10)  .0023(10)  .0024(11)
  O21  .0330(12)  .0258(13)  .0532(15)  .0019(10)  .0148(10)  -.0049(11)
  C21  .0299(16)  .0206(17)  .0241(16)  -.0027(12)  .0054(12)  -.0004(13)
  N22  .0269(13)  .0185(15)  .0304(15)  -.0013(10)  .0068(10)  .0004(11)
  C22  .0254(15)  .0223(18)  .0223(16)  .0034(12)  .0006(12)  .0034(13)
  C23  .0228(15)  .0246(18)  .0359(18)  -.0032(12)  .0002(12)  .0023(14)
  C24  .0247(16)  .0283(18)  .0196(16)  -.0002(13)  .0063(12)  -.0026(13)
  O22  .0295(12)  .0566(17)  .0406(14)  -.0149(11)  -.0089(10)  .0194(12)
  O23  .0316(11)  .0249(12)  .0246(12)  -.0058(9)  .0028(8)  .0007(9)
  N3  .0190(12)  .0206(14)  .0221(13)  .0017(9)  .0009(9)  .0010(10)
  C3  .0283(16)  .0289(18)  .0258(17)  .0086(13)  -.0038(12)  -.0006(14)
  C4  .0219(15)  .0191(16)  .0266(17)  -.0019(12)  .0034(12)  .0009(13)
  O4  .0257(11)  .0316(13)  .0275(12)  .0082(9)  .0049(8)  -.0006(10)
  C5  .0211(14)  .0174(16)  .0244(17)  -.0006(11)  .0023(11)  -.0021(13)
  N5  .0286(13)  .0243(15)  .0284(15)  .0000(10)  -.0006(11)  .0021(12)
  O5  .0367(12)  .0357(14)  .0296(13)  .0035(10)  -.0092(9)  -.0003(10)
  C6  .0216(14)  .0173(16)  .0275(17)  -.0014(11)  .0015(11)  .0015(13)
  N6  .0251(13)  .0320(16)  .0317(15)  .0088(11)  -.0016(11)  -.0011(12)
  O1  .042(3)  .036(3)  .039(3)  -.006(2)  -.003(2)  .000(2)
  O2  .019(2)  .038(3)  .026(2)  .0005(18)  .0038(16)  .013(2)
  O3  .030(2)  .037(3)  .049(3)  -.005(2)  -.002(2)  .000(3)
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
  Ca1 O1 . 2.676(4) y
  Ca1 O2 . 2.278(4) y
  Ca1 O3 . 2.334(4) y
  Ca1 O21 . 2.388(2) y
  Ca1 O23 1_565 2.437(2) y
  Ca1 O1 2_655 2.676(4) ?
  Ca1 O2 2_655 2.278(4) ?
  Ca1 O3 2_655 2.334(4) ?
  Ca1 O21 2_655 2.388(2) ?
  Ca1 O23 2_665 2.437(2) ?
  N1 C2 . 1.341(3) y
  C2 N3 . 1.384(3) y
  N3 C4 . 1.392(4) y
  C4 C5 . 1.455(4) y
  C5 C6 . 1.449(4) y
  C6 N1 . 1.337(4) y
  C2 N21 . 1.324(4) y
  N3 C3 . 1.477(3) y
  C4 O4 . 1.231(3) y
  C5 N5 . 1.339(4) y
  N5 O5 . 1.288(3) y
  C6 N6 . 1.322(3) y
  N21 C21 . 1.460(4) y
  C21 C22 . 1.513(4) y
  C22 O21 . 1.232(3) y
  C22 N22 . 1.327(4) y
  N22 C23 . 1.447(4) y
  C23 C24 . 1.526(4) y
  C24 O22 . 1.250(3) y
  C24 O23 . 1.260(3) y
  N21 H21 .  .88 ?
  C21 H21A .  .99 ?
  C21 H21B .  .99 ?
  N22 H22A .  .88 ?
  C23 H23A .  .99 ?
  C23 H23B .  .99 ?
  C3 H3A .  .98 ?
  C3 H3B .  .98 ?
  C3 H3C .  .98 ?
  N6 H6A .  .88 ?
  N6 H6B .  .88 ?
  O1 H1AW .  .90 ?
  O1 H1BW .  .88 ?
  O2 H2AW .  .87 ?
  O2 H2BW .  .85 ?
  O3 H3AW .  .89 ?
  O3 H3BW .  .89 ?