data_2010495
_journal_name_full  'Acta Crystallographica'
_journal_year  1995
_journal_volume  C51
_journal_page_first  186
_journal_page_last  188
_publ_section_title
;
Sodium Chloranilate Trihydrate
;
loop_
_publ_author_name
  'Benchekroun, R.'
  'Savariault, J.-M.'
_chemical_formula_moiety  'C6 H6 Cl2 Na2 O7'
_chemical_formula_sum  'C6 H6 Cl2 Na2 O7'
_chemical_formula_weight  306.995
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
_cell_length_a  8.4600(10)
_cell_length_b  6.5590(10)
_cell_length_c  9.798(8)
_cell_angle_alpha  92.05(5)
_cell_angle_beta  106.72(5)
_cell_angle_gamma  92.46(5)
_cell_volume  519.6(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.96
_exptl_crystal_density_meas  1.95(4)
_refine_ls_R_factor_obs  0.028
_refine_ls_wR_factor_obs  0.027
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  Cl(1) .09285(5) .74572(7) .26928(5) .0223(2)
  Cl(2) .01840(8) .76558(8) .89539(5) .0276(2)
  Na(1) -.63450(10)
  .66800(10)
  .04022(8) .0284(2)
  Na(2) -.46734(9) .79510(10)
  .40456(8) .0246(2)
  O(1) -.2153(2) .7355(2) .35690(10)
  .0248(4)
  O(2) -.2479(2) .7580(2) .61860(10)
  .0224(4)
  O(3) .3298(2) .7754(2) .80900(10)
  .0239(4)
  O(4) .3609(2) .8117(2) .5484(6) .0261(4)
  O(5) -.5696(2) .5010(2) .2562(2) .0240(4)
  O(6) -.6091(2) .9805(2) .1795(2) .0318(5)
  O(7) -.3404(2) .6816(2) .0644(2) .0331(5)
  C(1) .0746(2) .7543(3) .4408(2) .0165(5)
  C(2) -.0848(2) .7468(2) .4570(2) .0157(5)
  C(3) -.1039(2) .7575(3) .6085(2) .0164(5)
  C(4) .0398(2) .7645(3) .7245(2) .0177(5)
  C(5) .1982(2) .7733(3) .7076(2) .0166(5)
  C(6) .2174(2) .7815(3) .5568(2) .0164(5)
  H(1) -.636(2) .439(3) .286(3) .050(3)
  H(2) -.493(2) .432(3) .259(3) .050(3)
  H(3) -.524(2) 1.050(3) .194(3) .050(3)
  H(4) -.669(2) 1.033(4) .219(3) .050(3)
  H(5) -.280(3) .700(4) .144(2) .050(3)
  H(6) -.316(3) .763(3) .013(2) .050(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C(1) C(2) . . 1.401(3) yes
  C(2) C(3) . . 1.538(3) yes
  C(4) C(5) . . 1.396(3) yes
  Cl(1) C(1) . . 1.731(2) yes
  O(2) C(3) . . 1.250(2) yes
  O(3) C(5) . . 1.260(3) yes
  Na(1) O(3) . 1_454 2.337(2) yes
  Na(1) O(6) . . 2.388(3) yes
  Na(1) O(7) . 2_465 2.453(3) yes
  Na(2) O(1) . . 2.356(2) yes
  Na(2) O(5) . . 2.349(2) yes
  Na(2) O(4) . 1_455 2.300(4) yes
  O(1) O(7) . . 2.758(3) yes
  O(3) O(6) . 2_576 2.769(2) yes
  C(1) C(6) . . 1.400(3) yes
  C(3) C(4) . . 1.403(3) yes
  C(5) C(6) . . 1.535(3) yes
  O(1) C(2) . . 1.246(2) yes
  Cl(2) C(4) . . 1.735(2) yes
  O(4) C(6) . . 1.248(3) yes
  Na(1) O(5) . . 2.352(2) yes
  Na(1) O(7) . . 2.428(3) yes
  Na(1) Cl(2) . 1_454 2.9790(10)
  yes
  Na(2) O(2) . . 2.396(2) yes
  Na(2) O(6) . . 2.564(3) yes
  Na(2) O(4) . 2_576 2.674(3) yes
  O(2) O(5) . 2_466 2.790(2) yes
  O(2) O(6) . 2_476 3.103(3) no
  Na(1) Na(1) . . 3.463(2) no
  Na(2) Na(2) . 2_476 3.375(2) no
  O(5) H(1) . . 0.81(2) no
  O(6) H(3) . . 0.81(2) no
  O(7) H(5) . . 0.81(2) no
  O(3) O(5) . . 2.965(2) no
  O(6) O(7) . . 3.267(3) no
  Na(1) Na(2) . . 3.496(3) no
  Na(2) Na(2) . . 4.441(2) no
  O(5) H(2) . . 0.80(2) no
  O(6) H(4) . . 0.80(2) no
  O(7) H(6) . . 0.81(2) no