#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011144.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_2011144
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  888
_journal_page_last  889
_publ_section_title
;
1,1,3,3-Tetramethylguanidinium dihydrogenorthophosphate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Criado, A.'
  "Di\'anez, M.J."
  "P\'erez-Garrido, S."
  'Fernandes, I. M. L.'
  'Belsley, M.'
  'de Matos Gomes, E.'
_chemical_formula_moiety  'C5 H14 N3 + , H2 PO4 -'
_chemical_formula_sum  'C5 H16 N3 O4 P'
_chemical_formula_weight  213.18
_chemical_melting_point  493
_symmetry_cell_setting  monoclinic
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  11.225(3)
_cell_length_b  10.9510(10)
_cell_length_c  8.430(2)
_cell_angle_alpha  90.00
_cell_angle_beta  103.500(10)
_cell_angle_gamma  90.00
_cell_volume  1007.6(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.405
_exptl_crystal_density_meas  1.40
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0338
_refine_ls_wR_factor_obs  .1012
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  P1  .21200(2)  -.22099(2)  .44607(3)  .02297(8) Uani d . 1 . P
  O4  .26662(8)  -.14310(7)  .33544(9)  .0318(2) Uani d . 1 . O
  O3  .12944(7)  -.15363(7)  .53532(9)  .0296(2) Uani d . 1 . O
  O2  .13625(9)  -.32927(8)  .34687(10)  .0384(2) Uani d . 1 . O
  H2  .1421  -.3263  .2494  .058 Uiso calc R 1 . H
  O1  .31819(7)  -.28321(8)  .57362(10)  .0348(2) Uani d . 1 . O
  H1  .2919  -.3067  .6540  .052 Uiso calc R 1 . H
  N1  .13166(8)  .11300(8)  .51765(13)  .0358(2) Uani d . 1 . N
  H1A  .14840  .03517  .53720  .043 Uiso calc R 1 . H
  H1B  .05591  .13620  .47485  .043 Uiso calc R 1 . H
  N3  .19506(10)  .31397(9)  .52252(13)  .0386(2) Uani d . 1 . N
  N2  .33639(9)  .16108(10)  .61799(14)  .0415(2) Uani d . 1 . N
  C1  .22015(10)  .19494(10)  .55254(13)  .0309(2) Uani d . 1 . C
  C5  .08049(12)  .35246(12)  .4126(2)  .0459(3) Uani d . 1 . C
  H5A  .0924  .4317  .3645  .069 Uiso calc R 1 . H
  H5B  .0166  .3597  .4739  .069 Uiso calc R 1 . H
  H5C  .0556  .2918  .3257  .069 Uiso calc R 1 . H
  C2  .36472(13)  .04187(13)  .6937(2)  .0530(4) Uani d . 1 . C
  H2A  .4411  .0469  .7782  .080 Uiso calc R 1 . H
  H2B  .3742  -.0177  .6108  .080 Uiso calc R 1 . H
  H2C  .2979  .0162  .7430  .080 Uiso calc R 1 . H
  C4  .2563(2)  .40878(13)  .6335(2)  .0626(4) Uani d . 1 . C
  H4A  .1968  .4485  .6851  .094 Uiso calc R 1 . H
  H4B  .2915  .4695  .5723  .094 Uiso calc R 1 . H
  H4C  .3216  .3721  .7177  .094 Uiso calc R 1 . H
  C3  .43961(13)  .2244(2)  .5750(2)  .0630(5) Uani d . 1 . C
  H3A  .4925  .1646  .5386  .094 Uiso calc R 1 . H
  H3B  .4867  .2681  .6707  .094 Uiso calc R 1 . H
  H3C  .40852  .2828  .4870  .094 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  .02584(12)  .02308(12)  .02056(11)  .00027(7)  .00656(8)  .00083(7)
  O4  .0431(4)  .0283(3)  .0264(3)  -.0075(3)  .0125(3)  .0006(3)
  O3  .0303(3)  .0317(3)  .0277(3)  .0081(3)  .0087(3)  .0015(3)
  O2  .0539(5)  .0356(4)  .0279(3)  -.0179(4)  .0137(3)  -.0048(3)
  O1  .0294(3)  .0464(5)  .0301(3)  .0121(3)  .0100(3)  .0092(3)
  N1  .0266(4)  .0261(4)  .0535(6)  .0007(3)  .0072(4)  -.0021(4)
  N3  .0430(5)  .0271(4)  .0458(5)  -.0043(4)  .0105(4)  -.0041(4)
  N2  .0282(4)  .0438(5)  .0496(6)  -.0022(4)  .0032(4)  -.0042(4)
  C1  .0300(4)  .0297(4)  .0339(5)  -.0012(3)  .0093(4)  -.0058(4)
  C5  .0426(6)  .0347(6)  .0626(8)  .0028(5)  .0168(6)  .0122(5)
  C2  .0417(6)  .0429(7)  .0653(9)  .0081(5)  -.0059(6)  -.0054(6)
  C4  .0952(13)  .0332(6)  .0558(8)  -.0164(7)  .0105(8)  -.0130(6)
  C3  .0298(6)  .0859(13)  .0708(10)  -.0132(7)  .0071(6)  .0034(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
  P1 O4 . 1.4968(7) yes
  P1 O3 . 1.5148(7) yes
  P1 O1 . 1.5629(8) yes
  P1 O2 . 1.5800(8) yes
  O2 H2 .  .84 ?
  O1 H1 .  .84 ?
  N1 C1 . 1.3198(13) yes
  N1 H1A .  .88 ?
  N1 H1B .  .88 ?
  N3 C1 . 1.3451(14) yes
  N3 C5 . 1.461(2) yes
  N3 C4 . 1.458(2) yes
  N2 C1 . 1.3447(15) yes
  N2 C3 . 1.466(2) yes
  N2 C2 . 1.455(2) yes
  C5 H5A .  .98 ?
  C5 H5B .  .98 ?
  C5 H5C .  .98 ?
  C2 H2A .  .98 ?
  C2 H2B .  .98 ?
  C2 H2C .  .98 ?
  C4 H4A .  .98 ?
  C4 H4B .  .98 ?
  C4 H4C .  .98 ?
  C3 H3A .  .98 ?
  C3 H3B .  .98 ?
  C3 H3C .  .98 ?
_cod_database_code 2011144