#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008245.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_2008245
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  474
_journal_page_last  476
_publ_section_title
;
 Bis(m\'eta-anisidinium) dihydrog\'enodiphosphate
;
loop_
_publ_author_name
  'Ould Abdellahi, Mohamed'
  'Ben Amor, Fatma'
  'Driss, Ahmed'
  'Jouini, Tahar'
_chemical_formula_moiety  '2(C7 H10 N O),H2 O7 P2'
_chemical_formula_sum  'C14 H22 N2 O9 P2'
_chemical_formula_structural  '(1-3,CH3O-C6H4-NH3)2H2P2O7'
_chemical_formula_weight  424.28
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
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  29.501(2)
_cell_length_b  8.5509(14)
_cell_length_c  7.963(3)
_cell_angle_alpha  90.00
_cell_angle_beta  101.15(2)
_cell_angle_gamma  90.00
_cell_volume  1970.7(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.430
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0516
_refine_ls_wR_factor_obs  0.1107
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 0.02370(3) 0.77636(10) 0.10376(12) 0.0319(3) Uani d . 1 . P
  O1 0.04690(10)
  0.9292(3) 0.1816(4) 0.0481(8) Uani d . 1 . O
  O2 -0.01273(9) 0.8101(3) -0.0486(3) 0.0445(7) Uani d . 1 . O
  O3 0.05900(10)
  0.6577(3) 0.0809(3) 0.0464(7) Uani d . 1 . O
  O4 0.0000 0.7031(4) 0.2500 0.0504(11) Uani d S 1 . O
  OM1 0.19130(10)
  0.1588(4) -0.0367(4) 0.0784(11) Uani d . 1 . O
  N1 0.07480(10)
  0.3794(4) 0.2524(4) 0.0351(7) Uani d . 1 . N
  C1 0.12280(10)
  0.3425(4) 0.2441(5) 0.0367(9) Uani d . 1 . C
  C2 0.13180(10)
  0.2632(5) 0.1041(5) 0.0393(9) Uani d . 1 . C
  C3 0.17750(10)
  0.2364(5) 0.0929(5) 0.0503(11) Uani d . 1 . C
  C4 0.2127(2) 0.2902(7) 0.2213(7) 0.0660(15) Uani d . 1 . C
  C5 0.2027(2) 0.3696(7) 0.3588(7) 0.073(2) Uani d . 1 . C
  C6 0.1570(2) 0.3941(6) 0.3724(6) 0.0559(12) Uani d . 1 . C
  C7 0.1570(2) 0.1131(12) -0.1778(10) 0.093(2) Uani d . 1 . C
  HO1 0.037(2) 0.992(5) 0.133(6) 0.06(2) Uiso d . 1 . H
  H1N1 0.0700(10)
  0.372(4) 0.363(5) 0.030(9) Uiso d . 1 . H
  H2N1 0.0690(10)
  0.474(5) 0.213(4) 0.040(10)
  Uiso d . 1 . H
  H3N1 0.0520(10)
  0.311(4) 0.170(5) 0.040(10)
  Uiso d . 1 . H
  HC2 0.1090(10)
  0.238(4) 0.012(5) 0.040(10)
  Uiso d . 1 . H
  HC4 0.239(2) 0.276(6) 0.213(6) 0.07(2) Uiso d . 1 . H
  HC5 0.226(2) 0.402(5) 0.445(6) 0.080(10)
  Uiso d . 1 . H
  HC6 0.151(2) 0.428(5) 0.469(6) 0.070(10)
  Uiso d . 1 . H
  H1C7 0.136(3) 0.197(8) -0.232(8) 0.13(3) Uiso d . 1 . H
  H2C7 0.174(2) 0.081(6) -0.271(7) 0.10(2) Uiso d . 1 . H
  H3C7 0.137(2) 0.038(6) -0.135(7) 0.09(2) Uiso d . 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 0.0381(5) 0.0290(5) 0.0297(5) 0.0004(5) 0.0092(4) 0.0012(4)
  O1 0.047(2) 0.034(2) 0.056(2) -0.0030(10)
  -0.0090(10)
  0.0080(10)
  O2 0.056(2) 0.0320(10)
  0.0400(10)
  -0.0010(10)
  -0.0070(10)
  -0.0010(10)
  O3 0.053(2) 0.0390(10)
  0.051(2) 0.0140(10)
  0.0200(10)
  0.0060(10)
  O4 0.079(3) 0.033(2) 0.048(2) 0.000 0.035(2) 0.000
  OM1 0.046(2) 0.112(3) 0.079(2) 0.005(2) 0.017(2) -0.040(2)
  N1 0.038(2) 0.031(2) 0.038(2) 0.002(2) 0.010(2) 0.003(2)
  C1 0.035(2) 0.037(2) 0.039(2) 0.002(2) 0.009(2) 0.003(2)
  C2 0.032(2) 0.045(2) 0.042(2) 0.001(2) 0.010(2) -0.003(2)
  C3 0.042(2) 0.057(3) 0.053(3) 0.003(2) 0.012(2) -0.009(2)
  C4 0.032(3) 0.092(4) 0.073(3) 0.007(3) 0.006(2) -0.017(3)
  C5 0.039(3) 0.106(4) 0.067(3) 0.003(3) -0.007(3) -0.031(3)
  C6 0.044(3) 0.072(3) 0.051(3) 0.005(2) 0.007(2) -0.015(2)
  C7 0.061(4) 0.138(7) 0.082(5) 0.004(5) 0.016(4) -0.058(5)
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 O2 . 1.485(3) y
  P1 O3 . 1.491(3) y
  P1 O1 . 1.548(3) y
  P1 O4 . 1.597(2) y
  P1 HO1 . 1.89(4) n
  O1 HO1 . 0.69(4) y
  O4 P1 6_556 1.597(2) n
  OM1 C3 . 1.355(5) n
  OM1 C7 . 1.415(6) n
  N1 C1 . 1.463(5) n
  N1 H1N1 . 0.92(4) y
  N1 H2N1 . 0.87(4) y
  N1 H3N1 . 1.02(4) y
  C1 C6 . 1.362(6) n
  C1 C2 . 1.374(5) y
  C2 C3 . 1.388(5) y
  C2 HC2 . 0.92(4) y
  C3 C4 . 1.388(6) y
  C4 C5 . 1.368(7) y
  C4 HC4 . 0.81(5) y
  C5 C6 . 1.389(6) y
  C5 HC5 . 0.91(5) y
  C6 HC6 . 0.87(4) y
  C7 H1C7 . 0.99(7) y
  C7 H2C7 . 1.02(6) y
  C7 H3C7 . 0.98(6) y