data_2007193
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  456
_journal_page_last  458
_publ_section_title
;
Magnesium Sulfate Tetraurea Monohydrate
;
loop_
_publ_author_name
  "Todor Todorov"
  "Rosica Petrova"
  "Krasimir Kossev"
  "Josef Mac\'i\<cek"
  "Olyana Angelova"
_chemical_formula_moiety  "Mg (O4 C4 N8 H16), (H2 O), (S O4)"
_chemical_formula_sum  "C4 H18 Mg N8 O9 S"
_chemical_formula_iupac  '[Mg (S O4) (C H4 N2 O)4 (H2 O)]'
_chemical_formula_weight  378.61
_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  9.345(2)
_cell_length_b  14.683(4)
_cell_length_c  11.244(3)
_cell_angle_alpha  90
_cell_angle_beta  93.07(2)
_cell_angle_gamma  90
_cell_volume  1540.6(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  292
_exptl_crystal_density_diffrn  1.632
_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  .62094(7)  .32465(5)  .33929(6)  .0191(2) Uani ? ?
  S  .30963(5)  .43781(3)  .29567(5)  .01980(10)
  Uani ? ?
  O11  .2227(2)  .43920(10)
  .18440(10)
  .0347(4) Uani ? ?
  O12  .4058(2)  .35760(10)
  .29660(10)
  .0310(4) Uani ? ?
  O13  .2173(2)  .43160(10)
  .3964(2)  .0437(5) Uani ? ?
  O14  .3952(2)  .52140(10)
  .3081(2)  .0379(4) Uani ? ?
  OW  .6493(2)  .45570(10)
  .40930(10)
  .0349(4) Uani ? ?
  O1  .83660(10)
  .30450(10)
  .38180(10)
  .0251(4) Uani ? ?
  O2  .6729(2)  .36740(10)
  .17120(10)
  .0311(4) Uani ? ?
  O3  .5661(2)  .26690(10)
  .49790(10)
  .0340(4) Uani ? ?
  O4  .6069(2)  .19700(10)
  .26130(10)
  .0288(4) Uani ? ?
  C1  .9098(2)  .25990(10)
  .4578(2)  .0231(5) Uani ? ?
  C2  .6841(2)  .4367(2)  .1067(2)  .0293(5) Uani ? ?
  C3  .4835(2)  .2625(2)  .5823(2)  .0243(5) Uani ? ?
  C4  .5120(2)  .1378(2)  .2445(2)  .0292(5) Uani ? ?
  N11  .8520(2)  .19250(10)
  .5215(2)  .0302(5) Uani ? ?
  N12 1.0508(2)  .2740(2)  .4752(2)  .0406(5) Uani ? ?
  N21  .6192(2)  .51460(10)
  .1284(2)  .0473(6) Uani ? ?
  N22  .7657(3)  .4342(2)  .0136(2)  .0534(6) Uani ? ?
  N31  .3671(2)  .31480(10)
  .5860(2)  .0330(5) Uani ? ?
  N32  .5088(2)  .2038(2)  .6707(2)  .0416(5) Uani ? ?
  N41  .3730(2)  .15660(10)
  .2616(2)  .0441(6) Uani ? ?
  N42  .5441(2)  .05420(10)
  .2081(2)  .0520(7) Uani ? ?
  HW1  .5820  .4995  .3889  .0506 Uiso calc OW
  HW2  .6933  .4780  .4709  .0506 Uiso calc OW
  H111  .9099  .1596  .5786  .0506 Uiso calc N11
  H112  .7533  .1779  .5088  .0506 Uiso calc N11
  H121 1.1047  .2395  .5333  .0506 Uiso calc N12
  H122 1.0967  .3191  .4301  .0506 Uiso calc N12
  H211  .6303  .5655  .0776  .0506 Uiso calc N21
  H212  .5614  .5195  .1951  .0506 Uiso calc N21
  H221  .7743  .4865  -.0349  .0506 Uiso calc N22
  H222  .8154  .3798  -.0043  .0506 Uiso calc N22
  H311  .3074  .3097  .6514  .0506 Uiso calc N31
  H312  .3435  .3567  .5237  .0506 Uiso calc N31
  H321  .4463  .2009  .7345  .0506 Uiso calc N32
  H322  .5895  .1645  .6699  .0506 Uiso calc N32
  H411  .3026  .1105  .2478  .0506 Uiso calc N41
  H412  .3453  .2154  .2870  .0506 Uiso calc N41
  H421  .4705  .0101  .1953  .0506 Uiso calc N42
  H422  .6407  .0388  .1951  .0506 Uiso calc N42
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  .0190(3)  .0216(3)  .0167(3)  .0004(3)  .0020(3)  .0013(3)
  S  .0190(2)  .0190(2)  .0213(2)  .0018(2)  .0006(2)  -.0002(2)
  O11  .0410(8)  .0336(8)  .0278(8)  .0010(7)  -.0122(7)  .0028(7)
  O12  .0239(7)  .0226(7)  .0456(9)  .0049(7)  -.0059(7)  -.0039(7)
  O13  .0475(9)  .0490(10)  .0366(9)  .0088(8)  .0208(7)  .0074(8)
  O14  .0319(8)  .0217(7)  .0593(11)  -.0024(7)  -.0051(8)  -.0045(8)
  OW  .0359(8)  .0327(8)  .0348(8)  .0059(7)  -.0113(7)  -.0122(7)
  O1  .0198(6)  .0349(8)  .0206(7)  .0012(6)  .0011(6)  .0070(6)
  O2  .0415(8)  .0296(8)  .0226(7)  -.0018(7)  .0058(6)  .0070(7)
  O3  .0286(7)  .0490(9)  .0253(7)  .0051(8)  .0100(6)  .0109(7)
  O4  .0295(7)  .0236(7)  .0335(8)  -.0053(7)  .0040(7)  -.0034(7)
  C1  .0233(9)  .0267(10)  .0193(9)  .0006(9)  .0017(8)  -.0017(9)
  C2  .0309(11)  .0340(11)  .0228(10)  -.0047(10)  -.0014(9)  .0050(10)
  C3  .0211(9)  .0323(11)  .0196(9)  -.0030(9)  .0017(8)  .0002(9)
  C4  .0295(10)  .0243(10)  .0339(11)  -.0043(9)  .0040(9)  .0021(10)
  N11  .0307(9)  .0307(9)  .0293(9)  -.0010(8)  .0035(8)  .0079(8)
  N12  .0227(9)  .0505(12)  .0473(11)  -.0061(9)  -.0087(9)  .0177(10)
  N21  .0612(13)  .0318(11)  .0504(12)  .0067(11)  .0172(10)  .0167(10)
  N22  .0721(14)  .0528(13)  .0381(11)  .0127(12)  .0275(10)  .0211(10)
  N31  .0266(9)  .0389(10)  .0341(10)  .0062(9)  .0074(8)  .0094(9)
  N32  .0339(9)  .0612(13)  .0310(10)  .0169(10)  .0150(8)  .0214(10)
  N41  .0319(10)  .0270(10)  .0740(15)  -.0071(9)  .0076(10)  -.0030(11)
  N42  .0337(11)  .0275(10)  .0955(18)  -.0061(9)  .0106(12)  -.0139(12)
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 O12 . 1 2.098(2) yes
  Mg OW . 1 2.091(2) yes
  Mg O1 . 1 2.067(2) yes
  Mg O2 . 1 2.073(2) yes
  Mg O3 . 1 2.064(2) yes
  Mg O4 . 1 2.071(2) yes
  S O11 . 1 1.456(2) yes
  S O12 . 1 1.482(2) yes
  S O13 . 1 1.463(2) yes
  S O14 . 1 1.468(2) yes
  O1 C1 . 1 1.251(3) no
  C1 N11 . 1 1.351(3) no
  C1 N12 . 1 1.337(3) no
  O2 C2 . 1 1.258(3) no
  C2 N21 . 1 1.323(3) no
  C2 N22 . 1 1.328(3) no
  O3 C3 . 1 1.256(3) no
  C3 N31 . 1 1.335(3) no
  C3 N32 . 1 1.327(3) no
  O4 C4 . 1 1.249(3) no
  C4 N41 . 1 1.352(3) no
  C4 N42 . 1 1.333(3) no
  OW HW1 . 1  .92 no
  OW HW2 . 1  .85 no
  N11 H111 . 1  .950 no
  N11 H112 . 1  .950 no
  N12 H121 . 1  .950 no
  N12 H122 . 1  .950 no
  N21 H211 . 1  .950 no
  N21 H212 . 1  .950 no
  N22 H221 . 1  .950 no
  N22 H222 . 1  .950 no
  N31 H311 . 1  .950 no
  N31 H312 . 1  .950 no
  N32 H321 . 1  .950 no
  N32 H322 . 1  .950 no
  N41 H411 . 1  .950 no
  N41 H412 . 1  .950 no
  N42 H421 . 1  .950 no
  N42 H422 . 1  .950 no