#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200925.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_2200925
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o111
_journal_page_last  o113
_publ_section_title
;
Bis(phenylguanidinium) carbonate monohydrate
;
loop_
_publ_author_name
  "Kolev, Tsonko"
  "Todorov, Todor"
  "Petrova, Rosica"
_chemical_formula_moiety  '2C7 H10 N3 1+, C O3 2-, H2 O'
_chemical_formula_sum  'C15 H22 N6 O4'
_chemical_formula_weight  350.39
_chemical_melting_point  '417-419K with decomposition'
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  15.527(3)
_cell_length_b  10.648(5)
_cell_length_c  13.081(5)
_cell_angle_alpha  90.00
_cell_angle_beta  125.98(2)
_cell_angle_gamma  90.00
_cell_volume  1750.1(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.3298
_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
  O1  .16191(9)  .51546(10)  .36802(11)  .0442(3) Uani d . 1 . . O
  O2  .10619(10)  .60160(10)  .47455(12)  .0491(3) Uani d . 1 . . O
  O3  .14447(10)  .72283(10)  .36863(12)  .0484(3) Uani d . 1 . . O
  OW  .00985(12)  .90127(14)  .36233(14)  .0545(3) Uani d . 1 . . O
  HW1  .0422(18)  .843(2)  .350(2)  .072(7) Uiso d . 1 . . H
  HW2  -.036(2)  .930(2)  .288(2)  .078(8) Uiso d . 1 . . H
  C  .13729(12)  .61349(14)  .40376(14)  .0367(3) Uani d . 1 . . C
  N11  .16829(12)  .71604(13)  .17014(14)  .0475(4) Uani d . 1 . . N
  H11A  .1380  .7688  .1086  .057 Uiso calc R 1 . . H
  H11B  .1529  .7158  .2234  .057 Uiso calc R 1 . . H
  N12  .26185(11)  .63616(13)  .10054(13)  .0462(3) Uani d . 1 . . N
  H12A  .2316  .6888  .0389  .055 Uiso calc R 1 . . H
  H12B  .3076  .5835  .1090  .055 Uiso calc R 1 . . H
  N13  .28304(11)  .55444(13)  .27824(13)  .0454(3) Uani d . 1 . . N
  H13  .2568  .5474  .3204  .054 Uiso calc R 1 . . H
  C1  .23782(12)  .63615(14)  .18260(14)  .0373(3) Uani d . 1 . . C
  C11  .37191(14)  .47852(17)  .31423(15)  .0468(4) Uani d . 1 . . C
  C12  .36770(19)  .35040(19)  .3270(2)  .0645(5) Uani d . 1 . . C
  H12  .3061  .3130  .3091  .077 Uiso calc R 1 . . H
  C13  .4563(2)  .2786(3)  .3667(3)  .0908(9) Uani d . 1 . . C
  H13A  .4543  .1923  .3761  .109 Uiso calc R 1 . . H
  C14  .5470(2)  .3325(3)  .3923(3)  .0956(10) Uani d . 1 . . C
  H14  .6060  .2829  .4188  .115 Uiso calc R 1 . . H
  C15  .55098(11)  .45918(18)  .37890(14)  .0815(7) Uani d . 1 . . C
  H15  .6123  .4957  .3952  .098 Uiso calc R 1 . . H
  C16  .46401(11)  .53270(18)  .34120(14)  .0608(5) Uani d . 1 . . C
  H16  .4673  .6192  .3339  .073 Uiso calc R 1 . . H
  N21  .09399(12)  .14365(13)  .51848(15)  .0507(4) Uani d . 1 . . N
  H21A  .0558  .1326  .5457  .061 Uiso calc R 1 . . H
  H21B  .1203  .0800  .5053  .061 Uiso calc R 1 . . H
  N22  .07274(12)  .35735(13)  .51638(15)  .0518(4) Uani d . 1 . . N
  H22A  .0344  .3479  .5436  .062 Uiso calc R 1 . . H
  H22B  .0853  .4314  .5019  .062 Uiso calc R 1 . . H
  N23  .17285(12)  .27767(13)  .45696(15)  .0486(4) Uani d . 1 . . N
  H23  .1815  .3535  .4418  .058 Uiso calc R 1 . . H
  C2  .11218(13)  .25852(15)  .49693(15)  .0412(4) Uani d . 1 . . C
  C21  .22410(13)  .17881(15)  .43814(16)  .0429(4) Uani d . 1 . . C
  C22  .33062(15)  .15534(19)  .52751(19)  .0556(5) Uani d . 1 . . C
  H22  .3697  .2041  .6003  .067 Uiso calc R 1 . . H
  C23  .37939(18)  .0579(2)  .5081(3)  .0720(7) Uani d . 1 . . C
  H23A  .4512  .0409  .5685  .086 Uiso calc R 1 . . H
  C24  .3223(2)  -.0126(2)  .4008(3)  .0776(7) Uani d . 1 . . C
  H24  .3552  -.0775  .3882  .093 Uiso calc R 1 . . H
  C25  .2171(2)  .0116(2)  .3121(2)  .0737(6) Uani d . 1 . . C
  H25  .1785  -.0366  .2389  .088 Uiso calc R 1 . . H
  C26  .16773(17)  .10721(18)  .33021(19)  .0578(5) Uani d . 1 . . C
  H26  .0959  .1234  .2692  .069 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
  O1  .0604(7)  .0319(5)  .0582(7)  -.0003(5)  .0449(6)  -.0025(5)
  O2  .0715(8)  .0372(6)  .0646(8)  -.0045(5)  .0545(7)  -.0053(5)
  O3  .0716(8)  .0331(6)  .0599(7)  .0019(5)  .0494(7)  .0011(5)
  OW  .0649(9)  .0538(8)  .0551(8)  .0138(7)  .0410(8)  .0085(6)
  C  .0389(8)  .0342(8)  .0415(8)  -.0024(6)  .0261(7)  -.0043(6)
  N11  .0570(8)  .0448(8)  .0504(8)  .0123(6)  .0369(7)  .0097(6)
  N12  .0520(8)  .0484(8)  .0487(8)  .0105(6)  .0354(7)  .0116(6)
  N13  .0501(8)  .0501(8)  .0489(8)  .0119(6)  .0363(7)  .0134(6)
  C1  .0376(8)  .0362(8)  .0401(8)  -.0018(6)  .0240(7)  .0006(6)
  C11  .0496(9)  .0556(10)  .0415(9)  .0138(8)  .0303(8)  .0117(8)
  C12  .0810(14)  .0568(12)  .0762(14)  .0202(10)  .0576(13)  .0224(10)
  C13  .120(2)  .0763(16)  .1015(19)  .0528(16)  .0791(18)  .0411(14)
  C14  .0878(19)  .124(2)  .0896(18)  .0631(18)  .0606(16)  .0404(17)
  C15  .0495(12)  .123(2)  .0703(14)  .0221(13)  .0343(11)  .0163(15)
  C16  .0511(11)  .0747(13)  .0558(11)  .0072(10)  .0311(9)  .0071(10)
  N21  .0649(9)  .0384(7)  .0699(10)  .0030(7)  .0515(9)  .0068(7)
  N22  .0665(9)  .0387(7)  .0742(10)  -.0037(7)  .0548(9)  -.0038(7)
  N23  .0641(9)  .0336(7)  .0687(10)  .0033(6)  .0505(8)  .0063(6)
  C2  .0452(8)  .0393(8)  .0436(9)  -.0019(7)  .0285(8)  .0012(7)
  C21  .0520(9)  .0372(8)  .0540(10)  .0035(7)  .0393(9)  .0069(7)
  C22  .0536(10)  .0614(12)  .0600(11)  -.0012(9)  .0379(10)  .0066(9)
  C23  .0612(13)  .0782(15)  .0963(17)  .0241(11)  .0572(13)  .0334(14)
  C24  .113(2)  .0557(13)  .108(2)  .0252(13)  .0897(19)  .0171(13)
  C25  .1070(19)  .0502(12)  .0780(15)  .0077(12)  .0623(15)  -.0041(11)
  C26  .0655(12)  .0500(11)  .0574(11)  .0040(9)  .0359(10)  .0020(9)
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
  O1 C . 1.2900(18) ?
  O2 C . 1.2775(18) ?
  O3 C . 1.2804(18) ?
  OW HW1 .  .87(2) ?
  OW HW2 .  .86(3) ?
  N11 C1 . 1.307(2) ?
  N11 H11A .  .8600 ?
  N11 H11B .  .8600 ?
  N12 C1 . 1.328(2) ?
  N12 H12A .  .8600 ?
  N12 H12B .  .8600 ?
  N13 C1 . 1.335(2) ?
  N13 C11 . 1.420(2) ?
  N13 H13 .  .8600 ?
  C11 C12 . 1.381(3) ?
  C11 C16 . 1.382(2) ?
  C12 C13 . 1.381(3) ?
  C12 H12 .  .9300 ?
  C13 C14 . 1.368(4) ?
  C13 H13A .  .9300 ?
  C14 C15 . 1.366(4) ?
  C14 H14 .  .9300 ?
  C15 C16 . 1.377(3) ?
  C15 H15 .  .9300 ?
  C16 H16 .  .9300 ?
  N21 C2 . 1.322(2) ?
  N21 H21A .  .8600 ?
  N21 H21B .  .8600 ?
  N22 C2 . 1.315(2) ?
  N22 H22A .  .8600 ?
  N22 H22B .  .8600 ?
  N23 C2 . 1.335(2) ?
  N23 C21 . 1.426(2) ?
  N23 H23 .  .8600 ?
  C21 C26 . 1.374(3) ?
  C21 C22 . 1.376(3) ?
  C22 C23 . 1.393(3) ?
  C22 H22 .  .9300 ?
  C23 C24 . 1.363(4) ?
  C23 H23A .  .9300 ?
  C24 C25 . 1.362(3) ?
  C24 H24 .  .9300 ?
  C25 C26 . 1.376(3) ?
  C25 H25 .  .9300 ?
  C26 H26 .  .9300 ?