data_2007235
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  578
_journal_page_last  580
_publ_section_title
;
A New Phase of Sodium Succinate Hexahydrate
;
loop_
_publ_author_name
  "Montserrat, Noem\'i"
  'Virtudes Moreno'
  'Xavier Solans'
  "Merc\'e Font-Bard\'ia"
_chemical_formula_moiety  'Na2(C4H4O4) . 6 H2O'
_chemical_formula_sum  'Na2 C4 H16 O10'
_chemical_formula_iupac  '2Na + , C4 H4 O4 2- , 6H2 O'
_chemical_formula_weight  270.15
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  8.9033(8)
_cell_length_b  6.300(3)
_cell_length_c  10.717(2)
_cell_angle_alpha  90.00
_cell_angle_beta  102.614(13)
_cell_angle_gamma  90.00
_cell_volume  586.6(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.529
_refine_ls_R_factor_obs  .0289
_refine_ls_wR_factor_obs  .0746
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
  Na  .90977(4)  .00010(5)  .13159(3)  .02892(14) Uani d . 1 . Na
  O1  .81083(7)  .32593(10)  .02824(6)  .0311(2) Uani d . 1 . O
  O2  .61564(7)  .22614(11)  -.12564(6)  .0333(2) Uani d . 1 . O
  O3  .67995(8)  -.06464(12)  .20910(7)  .0374(2) Uani d . 1 . O
  O4  .83393(7)  -.09879(11)  -.10539(7)  .0348(2) Uani d . 1 . O
  O5 1.00138(7)  -.35940(10)  .15629(6)  .0302(2) Uani d . 1 . O
  C1  .67015(9)  .32362(12)  -.02337(7)  .0263(2) Uani d . 1 . C
  H3  .5954(17)  -.119(3)  .1785(15)  .046(3) Uiso d . 1 . H
  H3A  .6645(16)  .049(3)  .2465(16)  .049(4) Uiso d . 1 . H
  H4  .7602(17)  -.005(2)  -.1234(15)  .041(3) Uiso d . 1 . H
  H4A  .7975(16)  -.194(3)  -.1530(15)  .044(3) Uiso d . 1 . H
  H5  .9333(18)  -.447(2)  .1211(14)  .041(3) Uiso d . 1 . H
  H5A 1.0604(14)  -.349(2)  .1082(13)  .038(3) Uiso d . 1 . H
  C2  .5811(3)  .4836(5)  .0373(3)  .0368(6) Uani d P  .50 1 C
  H2A  .5783(3)  .4360(5)  .1228(3)  .57(16)  Uiso calc PR  .50 1 H
  H2B  .6350(3)  .6184(5)  .0450(3)  .080(11) Uiso calc PR  .50 1 H
  C2'  .5438(3)  .4106(4)  .0409(2)  .0284(5) Uani d P  .50 2 C
  H2'A  .4732(3)  .2975(4)  .0502(2)  .056(8) Uiso calc PR  .50 2 H
  H2'B  .5902(3)  .4641(4)  .1254(2)  .026(5) Uiso calc PR  .50 2 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
  Na  .0280(2)  .0275(2)  .0317(2)  .00266(12)  .00730(13)  .00138(12)
  O1  .0257(3)  .0285(3)  .0379(3)  .0009(2)  .0047(2)  -.0044(2)
  O2  .0251(3)  .0354(3)  .0384(3)  .0041(2)  .0046(2)  -.0091(2)
  O3  .0275(3)  .0390(4)  .0463(4)  -.0058(3)  .0094(3)  -.0106(3)
  O4  .0303(3)  .0303(3)  .0427(4)  .0043(2)  .0058(2)  -.0053(3)
  O5  .0303(3)  .0296(3)  .0306(3)  -.0012(2)  .0060(2)  -.0010(2)
  C1  .0263(4)  .0247(4)  .0287(3)  .0085(2)  .0076(3)  .0016(3)
  C2  .0246(11)  .045(2)  .0379(11)  .0120(9)  .0014(8)  -.0169(12)
  C2'  .0280(11)  .0310(12)  .0286(8)  .0117(8)  .0114(8)  .0049(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
  Na O5 . 2.4022(12) yes
  Na O3 . 2.4054(8) yes
  Na O1 . 2.4063(11) yes
  Na O5 2_755 2.4066(8) yes
  Na O4 3_755 2.4397(8) yes
  Na O4 . 2.5584(9) yes
  Na Na 3_755 3.5377(9) yes
  Na Na 2_755 4.1430(13) yes
  Na Na 2_745 4.1430(13) yes
  Na H5A . 2.615(13) ?
  O1 C1 . 1.2540(10) yes
  O2 C1 . 1.2576(11) yes
  O3 H3 .  .83(2) ?
  O3 H3A .  .84(2) ?
  O4 Na 3_755 2.4397(8) no
  O4 H4 .  .875(15) ?
  O4 H4A .  .81(2) ?
  O5 Na 2_745 2.4066(8) ?
  O5 H5 .  .84(2) ?
  O5 H5A .  .815(13) ?
  C1 C2 . 1.513(3) yes
  C1 C2' . 1.542(2) yes
  C2 C2 3_665 1.504(5) yes
  C2 H2A .  .97 ?
  C2 H2B .  .97 ?
  C2' C2' 3_665 1.533(5) yes
  C2' H2'A .  .97 ?
  C2' H2'B .  .97 ?