#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202624.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_2202624
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m1080
_journal_page_last  m1082
_publ_section_title
;
Trisodium citrate dihydrate
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Andreas Fischer'
  'Giuseppe Palladino'
_chemical_formula_moiety  '3Na 1+, C6 H5 O7 3-, 2H2 O1'
_chemical_formula_sum  'C6 H9 Na3 O9'
_chemical_formula_iupac  '3Na 1+, C6 H5 O7 3-, 2H2 O1'
_chemical_formula_weight  294.10
_symmetry_cell_setting  monoclinic
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  15.7044(4)
_cell_length_b  12.5010(4)
_cell_length_c  11.2837(4)
_cell_angle_alpha  90.00
_cell_angle_beta  103.5841(13)
_cell_angle_gamma  90.00
_cell_volume  2153.26(12)
_cell_formula_units_Z  8
_cell_measurement_temperature  299
_exptl_crystal_density_diffrn  1.814
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
  C1 0.32032(12) 0.26746(17) -0.12039(18) 0.0167(5) Uani d . 1 . . C
  C2 0.40138(12) 0.20513(18) -0.13157(19) 0.0195(5) Uani d . 1 . . C
  H2A 0.3843 0.1320 -0.1542 0.023 Uiso calc R 1 . . H
  H2B 0.4238 0.2360 -0.1971 0.023 Uiso calc R 1 . . H
  C3 0.47454(11) 0.20354(17) -0.01659(18) 0.0157(5) Uani d . 1 . . C
  C4 0.54966(12) 0.13205(18) -0.03589(19) 0.0205(5) Uani d . 1 . . C
  H4A 0.5241 0.0686 -0.0795 0.025 Uiso calc R 1 . . H
  H4B 0.5802 0.1701 -0.0884 0.025 Uiso calc R 1 . . H
  C5 0.61747(13) 0.09605(18) 0.0773(2) 0.0232(5) Uani d . 1 . . C
  C6 0.51190(11) 0.31612(18) 0.01854(19) 0.0166(5) Uani d . 1 . . C
  Na1 0.39983(5) 0.49615(7) -0.10199(8) 0.0254(2) Uani d . 1 . . Na
  Na2 0.38687(5) 0.32751(7) 0.17398(7) 0.0248(2) Uani d . 1 . . Na
  Na3 0.31278(5) 0.07827(7) 0.12757(8) 0.0290(2) Uani d . 1 . . Na
  O1 0.32920(8) 0.34512(12) -0.04739(13) 0.0212(3) Uani d . 1 . . O
  O2 0.24806(9) 0.23955(13) -0.18727(14) 0.0272(4) Uani d . 1 . . O
  O3 0.69001(10) 0.06577(17) 0.06113(16) 0.0461(5) Uani d . 1 . . O
  O4 0.59581(9) 0.09256(14) 0.17743(14) 0.0309(4) Uani d . 1 . . O
  O5 0.52668(9) 0.37453(13) -0.06565(14) 0.0257(4) Uani d . 1 . . O
  O6 0.52678(8) 0.34375(12) 0.12801(13) 0.0221(4) Uani d . 1 . . O
  O7 0.43809(9) 0.16051(12) 0.07907(13) 0.0194(3) Uani d . 1 . . O
  H7 0.4811(14) 0.1391(19) 0.130(2) 0.023 Uiso d . 1 . . H
  O8 0.35892(10) 0.51957(14) 0.18550(15) 0.0293(4) Uani d D 1 . . O
  H8A 0.3903(12) 0.5577(19) 0.157(2) 0.035 Uiso d D 1 . . H
  H8B 0.3062(10) 0.534(2) 0.153(2) 0.035 Uiso d D 1 . . H
  O9 0.23658(10) -0.08770(14) 0.13185(16) 0.0320(4) Uani d D 1 . . O
  H9A 0.2578(16) -0.105(2) 0.0759(17) 0.038 Uiso d D 1 . . H
  H9B 0.2422(16) -0.1312(18) 0.1864(18) 0.038 Uiso d 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
  C1 0.0171(10) 0.0176(12) 0.0148(11) -0.0018(8) 0.0024(8) 0.0056(9)
  C2 0.0162(10) 0.0202(12) 0.0203(11) -0.0001(9) 0.0008(8) -0.0056(9)
  C3 0.0140(9) 0.0186(12) 0.0150(11) 0.0001(8) 0.0045(8) 0.0012(9)
  C4 0.0189(10) 0.0228(13) 0.0194(12) 0.0046(9) 0.0040(8) -0.0011(10)
  C5 0.0210(11) 0.0242(13) 0.0244(13) 0.0026(9) 0.0053(9) 0.0030(10)
  C6 0.0091(9) 0.0187(12) 0.0215(12) 0.0014(8) 0.0023(8) 0.0016(10)
  Na1 0.0225(4) 0.0211(5) 0.0301(5) -0.0031(4) 0.0013(4) 0.0031(4)
  Na2 0.0196(4) 0.0303(5) 0.0240(5) -0.0031(4) 0.0043(3) -0.0051(4)
  Na3 0.0185(4) 0.0289(6) 0.0372(6) -0.0015(4) 0.0022(4) 0.0035(4)
  O1 0.0193(7) 0.0198(9) 0.0235(8) 0.0005(6) 0.0028(6) -0.0032(7)
  O2 0.0138(7) 0.0349(10) 0.0297(9) -0.0028(6) -0.0014(6) -0.0074(8)
  O3 0.0225(9) 0.0781(15) 0.0398(11) 0.0235(9) 0.0115(7) 0.0209(10)
  O4 0.0245(8) 0.0466(12) 0.0207(9) 0.0089(7) 0.0034(6) 0.0061(8)
  O5 0.0246(8) 0.0259(9) 0.0269(9) -0.0039(7) 0.0066(6) 0.0076(7)
  O6 0.0222(7) 0.0242(9) 0.0190(8) -0.0065(6) 0.0028(6) -0.0047(7)
  O7 0.0158(7) 0.0219(9) 0.0207(8) -0.0004(6) 0.0047(6) 0.0032(7)
  O8 0.0207(8) 0.0350(11) 0.0309(10) 0.0001(7) 0.0032(7) 0.0090(8)
  O9 0.0329(9) 0.0341(11) 0.0305(11) 0.0070(8) 0.0105(8) 0.0064(8)
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
  C1 O2 . 1.256(2) ?
  C1 O1 . 1.260(2) ?
  C1 C2 . 1.523(3) ?
  C1 Na3 7 2.831(2) ?
  C1 Na1 . 3.107(2) ?
  C2 C3 . 1.518(3) ?
  C2 H2A . 0.9700 ?
  C2 H2B . 0.9700 ?
  C3 O7 . 1.440(2) ?
  C3 C4 . 1.536(3) ?
  C3 C6 . 1.540(3) ?
  C4 C5 . 1.526(3) ?
  C4 H4A . 0.9700 ?
  C4 H4B . 0.9700 ?
  C5 O3 . 1.254(3) ?
  C5 O4 . 1.255(2) ?
  C6 O6 . 1.251(2) ?
  C6 O5 . 1.262(2) ?
  C6 Na1 5_665 2.775(2) ?
  C6 Na2 . 2.927(2) ?
  C6 Na1 . 2.981(2) ?
  Na1 O8 6_565 2.3404(18) y
  Na1 O1 . 2.3442(16) y
  Na1 O6 5_665 2.3621(16) y
  Na1 O9 7 2.3819(17) y
  Na1 O5 . 2.4627(17) y
  Na1 O5 5_665 2.5492(18) y
  Na1 C6 5_665 2.775(2) y
  Na1 Na2 6_565 3.3240(12) y
  Na1 Na3 7 3.4123(11) y
  Na1 Na1 5_665 3.4358(16) y
  Na2 O2 7 2.3163(16) y
  Na2 O6 2_655 2.3342(16) y
  Na2 O6 . 2.3819(15) y
  Na2 O8 . 2.450(2) y
  Na2 O1 . 2.4588(16) y
  Na2 O7 . 2.5606(17) ?
  Na2 Na3 . 3.3241(13) y
  Na2 Na2 2_655 3.5644(15) y
  Na2 Na3 7 4.2172(12) y
  Na3 O4 2_655 2.3346(17) y
  Na3 O7 . 2.3947(15) y
  Na3 O1 7 2.3999(15) y
  Na3 O9 . 2.4013(19) y
  Na3 O2 7 2.6184(17) y
  Na3 O3 5_655 2.781(2) y
  Na3 C1 7 2.831(2) ?
  Na3 H9A . 2.47(3) ?
  O7 H7 . 0.82(2) ?
  O8 H8A . 0.803(15) ?
  O8 H8B . 0.840(15) ?
  O9 Na1 7 2.3819(17) ?
  O9 H9A . 0.808(15) ?
  O9 H9B . 0.810(16) ?
_cod_database_code 2202624