#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011473.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_2011473
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e432
_journal_page_last  e433
_publ_section_title
;
Sodium hydrogen nitrilotriacetate dihydrate
;
loop_
_publ_author_name
  'Kang, Jun-Gill'
  'Hong, Jung-Pyo'
  'Kang, Sung Kwon'
_chemical_formula_moiety  'Na 1+, C6 H8 N O6 1-, 2(H2 O)'
_chemical_formula_sum  'C6 H12 N Na O8'
_chemical_formula_iupac  'Na 1+, C6 H8 N O6 1-, 2H2 O'
_chemical_formula_weight  249.16
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  5.8620(19)
_cell_length_b  12.3986(16)
_cell_length_c  26.854(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1951.8(7)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.696
_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
  Na1  .24682(13)  .53495(6)  .03123(3)  .0303(2) Uani d . 1 . . Na
  N1  .1742(3)  .69269(11)  .15172(5)  .0175(3) Uani d . 1 . . N
  OW1  .0995(3)  .37426(11)  -.00484(6)  .0314(3) Uani d . 1 . . O
  OW2  .3847(3)  .56365(15)  -.05472(6)  .0400(4) Uani d . 1 . . O
  O1  .3778(2)  .70744(12)  .06396(5)  .0298(3) Uani d . 1 . . O
  O2  .7320(2)  .71312(13)  .09511(5)  .0324(3) Uani d . 1 . . O
  O3  .0453(3)  .50908(10)  .10571(5)  .0302(3) Uani d . 1 . . O
  O4  -.1266(2)  .44076(11)  .17261(5)  .0302(3) Uani d . 1 . . O
  O5  .1241(2)  .92952(9)  .23208(5)  .0236(3) Uani d . 1 . . O
  O6  .2442(2)  .76159(9)  .24822(5)  .0236(3) Uani d . 1 . . O
  C1  .4274(3)  .67261(15)  .15004(6)  .0228(4) Uani d . 1 . . C
  H1A  .4581  .5973  .1571  .027 Uiso calc R 1 . . H
  H1B  .5027  .7159  .1752  .027 Uiso calc R 1 . . H
  C2  .5209(3)  .70163(14)  .09849(6)  .0222(4) Uani d . 1 . . C
  C3  .0433(3)  .61089(13)  .18141(6)  .0201(3) Uani d . 1 . . C
  H3A  -.0959  .6435  .1938  .024 Uiso calc R 1 . . H
  H3B  .1339  .5886  .2098  .024 Uiso calc R 1 . . H
  C4  -.0164(3)  .51239(13)  .15009(6)  .0205(3) Uani d . 1 . . C
  C5  .1186(3)  .80642(13)  .16581(6)  .0202(4) Uani d . 1 . . C
  H5A  -.0419  .8198  .1596  .024 Uiso calc R 1 . . H
  H5B  .2063  .8554  .1451  .024 Uiso calc R 1 . . H
  C6  .1704(3)  .82886(13)  .21995(6)  .0188(3) Uani d . 1 . . C
  HN1  .126(4)  .6857(18)  .1193(9)  .031(6) Uiso d . 1 . . H
  HO5  .134(5)  .934(3)  .2696(12)  .079(10) Uiso d . 1 . . H
  HW1  .147(4)  .347(2)  -.0330(10)  .040(7) Uiso d . 1 . . H
  HW2  .088(5)  .324(2)  .0178(11)  .054(8) Uiso d . 1 . . H
  HW3  .264(6)  .542(2)  -.0727(11)  .056(9) Uiso d . 1 . . H
  HW4  .398(7)  .629(4)  -.0572(15)  .107(15) 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
  Na1  .0331(4)  .0315(4)  .0262(4)  -.0034(3)  .0023(3)  -.0045(3)
  N1  .0205(7)  .0159(7)  .0161(7)  -.0003(5)  .0001(5)  -.0003(5)
  OW1  .0428(8)  .0254(7)  .0259(7)  .0019(6)  .0050(6)  .0001(6)
  OW2  .0421(10)  .0408(9)  .0371(9)  -.0030(8)  -.0012(7)  .0031(7)
  O1  .0317(7)  .0356(7)  .0222(6)  -.0068(6)  -.0024(6)  .0028(5)
  O2  .0248(7)  .0421(8)  .0303(7)  -.0011(6)  .0063(6)  -.0038(6)
  O3  .0453(8)  .0236(6)  .0216(6)  -.0048(6)  .0072(6)  -.0033(5)
  O4  .0406(8)  .0232(6)  .0269(7)  -.0125(6)  .0036(6)  .0004(5)
  O5  .0279(7)  .0163(6)  .0267(6)  .0007(5)  .0009(5)  -.0029(5)
  O6  .0256(6)  .0211(6)  .0242(6)  .0014(5)  -.0053(5)  .0007(5)
  C1  .0202(9)  .0250(9)  .0231(9)  .0035(7)  .0005(7)  .0001(7)
  C2  .0250(9)  .0179(8)  .0235(8)  -.0006(7)  .0033(7)  -.0041(6)
  C3  .0246(8)  .0154(7)  .0204(8)  -.0023(7)  .0038(7)  .0004(6)
  C4  .0217(8)  .0166(8)  .0232(8)  .0010(6)  .0014(7)  .0002(6)
  C5  .0242(9)  .0135(7)  .0230(8)  .0007(6)  -.0013(7)  .0011(6)
  C6  .0159(7)  .0164(7)  .0241(8)  -.0029(6)  .0002(6)  -.0013(6)
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
  Na1 O3 . 2.3450(15) yes
  Na1 OW1 . 2.3778(16) yes
  Na1 OW1 5_565 2.4271(18) yes
  Na1 O1 . 2.4362(16) yes
  Na1 OW2 . 2.4712(18) yes
  Na1 OW2 5_665 2.561(2) yes
  Na1 Na1 5_565 3.4552(17) no
  Na1 Na1 5_665 3.5179(17) no
  N1 C5 . 1.496(2) no
  N1 C3 . 1.501(2) no
  N1 C1 . 1.505(2) no
  OW1 Na1 5_565 2.4271(18) no
  OW2 Na1 5_665 2.561(2) no
  O1 C2 . 1.253(2) no
  O2 C2 . 1.249(2) no
  O3 C4 . 1.246(2) no
  O4 C4 . 1.254(2) no
  O5 C6 . 1.318(2) no
  O6 C6 . 1.208(2) no
  C1 C2 . 1.532(2) no
  C3 C4 . 1.524(2) no
  C5 C6 . 1.511(2) no
_cod_database_code 2011473