#------------------------------------------------------------------------------
#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007482.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_2007482
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  927
_journal_page_last  929
_publ_section_title
;
Hexakis(urea-O)magnesium Dichlorate
;
loop_
_publ_author_name
  'Todorov, Todor'
  'Petrova, Rosica'
  'Kossev, Krasimir'
  "Mac\'i\<cek, Josef"
  'Angelova, Olyana'
_chemical_formula_moiety  "C6 H24 Mg N12 O6 , 2(Cl O3)"
_chemical_formula_sum  "C6 H24 Cl2 Mg N12 O12"
_chemical_formula_iupac  '[Mg (C1 H4 N2 O1)6] (Cl1 O3)2'
_chemical_formula_weight  551.54
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  1/2+x,1/2-y,1/2+z
  -x,-y,-z
  1/2-x,1/2+y,1/2-z
_cell_length_a  10.435(2)
_cell_length_b  7.312(3)
_cell_length_c  14.596(2)
_cell_angle_alpha  90
_cell_angle_beta  101.29(2)
_cell_angle_gamma  90
_cell_volume  1092.2(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  292
_exptl_crystal_density_diffrn  1.677
_diffrn_ambient_temperature  292
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_calc_attached_atom
  Mg 0 0 0  .0217(3) Uani ? ?
  Cl  .61180(6)  -.35870(10)
  .15705(5)  .0361(2) Uani ? ?
  O11  .4947(2)  -.4642(3)  .1670(2)  .0542(6) Uani ? ?
  O12  .6028(2)  -.3231(3)  .05740(10)
  .0508(6) Uani ? ?
  O13  .6021(3)  -.1814(3)  .2016(2)  .0744(8) Uani ? ?
  O1  .0108(2)  .2696(2)  -.04670(10)
  .0278(4) Uani ? ?
  O2  .1606(2)  -.0652(3)  -.05830(10)
  .0322(5) Uani ? ?
  O3  -.1181(2)  -.0651(3)  -.12670(10)
  .0323(5) Uani ? ?
  C1  .0336(2)  .3478(4)  -.1187(2)  .0231(6) Uani ? ?
  C2  .2601(2)  -.1618(4)  -.0373(2)  .0289(6) Uani ? ?
  C3  -.2086(2)  -.1717(4)  -.1602(2)  .0268(6) Uani ? ?
  N11  .0671(2)  .2527(4)  -.1882(2)  .0379(6) Uani ? ?
  N12  .0226(2)  .5278(3)  -.1275(2)  .0390(7) Uani ? ?
  N21  .2663(2)  -.3013(4)  .0228(2)  .0441(7) Uani ? ?
  N22  .3667(2)  -.1312(4)  -.0738(2)  .0472(7) Uani ? ?
  N31  -.2912(2)  -.2371(4)  -.1099(2)  .0436(7) Uani ? ?
  N32  -.2262(2)  -.2187(4)  -.2507(2)  .0359(6) Uani ? ?
  H111  .0846  .3145  -.2416  .0506 Uiso calc N11
  H112  .0726  .1231  -.1846  .0506 Uiso calc N11
  H121  .0405  .5868  -.1815  .0506 Uiso calc N12
  H122  -.0041  .5976  -.0796  .0506 Uiso calc N12
  H211  .3429  -.3741  .0374  .0506 Uiso calc N21
  H212  .1932  -.3276  .0505  .0506 Uiso calc N21
  H221  .4416  -.2068  -.0576  .0506 Uiso calc N22
  H222  .3665  -.0325  -.1162  .0506 Uiso calc N22
  H311  -.3593  -.3175  -.1376  .0506 Uiso calc N31
  H312  -.2823  -.2030  -.0461  .0506 Uiso calc N31
  H321  -.2949  -.2991  -.2772  .0506 Uiso calc N32
  H322  -.1693  -.1708  -.2882  .0506 Uiso calc N32
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
  Mg  .0245(5)  .0170(5)  .0242(5)  .0011(5)  .0063(4)  -.0005(5)
  Cl  .0328(3)  .0421(4)  .0344(3)  .0017(3)  .0095(2)  .0069(3)
  O11  .0488(11)  .0522(14)  .0647(13)  -.0099(10)  .0185(9)  .0161(11)
  O12  .0642(12)  .0588(15)  .0347(10)  .0015(11)  .0224(9)  .0045(10)
  O13  .1214(18)  .0559(15)  .0582(12)  -.0205(14)  .0476(11)  -.0180(12)
  O1  .0402(9)  .0166(8)  .0297(8)  .0002(8)  .0144(7)  .0010(7)
  O2  .0315(8)  .0293(10)  .0387(9)  .0118(8)  .0144(7)  .0053(8)
  O3  .0375(9)  .0325(10)  .0257(8)  -.0076(9)  .0032(7)  -.0008(8)
  C1  .0238(10)  .0244(13)  .0211(10)  -.0006(10)  .0040(8)  -.0004(10)
  C2  .0304(12)  .0266(13)  .0302(12)  .0009(11)  .0075(9)  -.0045(11)
  C3  .0281(12)  .0221(13)  .0288(12)  .0023(11)  .0022(9)  .0012(11)
  N11  .0529(13)  .0324(13)  .0322(11)  .0008(11)  .0175(9)  -.0019(11)
  N12  .0649(14)  .0206(12)  .0336(11)  .0020(11)  .0150(10)  .0042(10)
  N21  .0355(11)  .0434(14)  .0551(14)  .0138(11)  .0129(10)  .0202(12)
  N22  .0345(11)  .0454(15)  .0680(14)  .0106(11)  .0259(10)  .0118(13)
  N31  .0459(12)  .0485(15)  .0396(12)  -.0175(12)  .0161(10)  -.0018(12)
  N32  .0377(12)  .0405(14)  .0278(10)  -.0062(11)  .0018(9)  -.0058(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Mg O1 . 1 2.096(2) yes
  Mg O1 . 3 2.096(2) yes
  Mg O2 . 1 2.078(2) yes
  Mg O2 . 3 2.078(2) yes
  Mg O3 . 1 2.067(2) yes
  Mg O3 . 3 2.067(2) yes
  Cl O11 . 1 1.476(2) yes
  Cl O12 . 1 1.463(2) yes
  Cl O13 . 1 1.463(3) yes
  O1 C1 . 1 1.259(3) yes
  C1 N11 . 1 1.332(4) yes
  C1 N12 . 1 1.325(3) yes
  O2 C2 . 1 1.243(3) yes
  C2 N21 . 1 1.339(4) yes
  C2 N22 . 1 1.343(4) yes
  O3 C3 . 1 1.248(3) yes
  C3 N31 . 1 1.326(4) yes
  C3 N32 . 1 1.343(3) yes
  N11 H111 . 1  .95 no
  N11 H112 . 1  .95 no
  N12 H121 . 1  .95 no
  N12 H122 . 1  .95 no
  N21 H211 . 1  .95 no
  N21 H212 . 1  .95 no
  N22 H221 . 1  .95 no
  N22 H222 . 1  .95 no
  N31 H311 . 1  .95 no
  N31 H312 . 1  .95 no
  N32 H321 . 1  .95 no
  N32 H322 . 1  .95 no