#------------------------------------------------------------------------------
#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/04/2010495.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010495
loop_
_publ_author_name
'Benchekroun, R.'
'Savariault, J.-M.'
_publ_section_title
;
 Sodium Chloranilate Trihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              186
_journal_page_last               188
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C6 H6 Cl2 Na2 O7'
_chemical_formula_sum            'C6 H6 Cl2 Na2 O7'
_chemical_formula_weight         306.995
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                92.05(5)
_cell_angle_beta                 106.72(5)
_cell_angle_gamma                92.46(5)
_cell_formula_units_Z            2
_cell_length_a                   8.4600(10)
_cell_length_b                   6.5590(10)
_cell_length_c                   9.798(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     519.6(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1931
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.04
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.96
_exptl_crystal_density_meas      1.95(4)
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.62
_refine_ls_goodness_of_fit_obs   2.23
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1583
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = [1.0/(\s^2^F + 0.0002F^2^)]^1/2^'
_refine_ls_wR_factor_obs         0.027
_reflns_number_observed          1736
_reflns_number_total             1815
_reflns_observed_criterion       I>2\s(I)
_[local]_cod_data_source_file    pa1086.cif
_[local]_cod_data_source_block   pa1086_structure_1_of_1
_cod_database_code               2010495
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) C(2) C(3) 118.8(2) yes
C(3) C(4) C(5) 122.6(2) yes
C(1) C(6) C(5) 118.0(2) yes
Cl(1) C(1) C(2) 118.00(10) yes
O(1) C(2) C(1) 124.9(2) yes
O(2) C(3) C(2) 117.0(2) yes
Cl(2) C(4) C(3) 118.30(10) yes
O(3) C(5) C(4) 124.4(2) yes
O(4) C(6) C(1) 125.4(3) yes
C(2) C(3) C(4) 118.2(2) yes
C(4) C(5) C(6) 119.1(2) yes
C(2) C(1) C(6) 122.6(2) yes
Cl(1) C(1) C(6) 119.3(2) yes
O(1) C(2) C(3) 116.3(2) yes
O(2) C(3) C(4) 124.8(2) yes
Cl(2) C(4) C(5) 119.1(2) yes
O(3) C(5) C(6) 116.5(2) yes
O(4) C(6) C(5) 116.5(3) yes
O(3) Na(1) O(7) 86.40(7) no
O(3) Na(1) O(6d) 103.49(8) no
O(7) Na(1) O(5d) 83.09(7) no
O(7) Na(1) O(7f) 89.61(8) no
O(5d) Na(1) O(7f) 86.65(7) no
O(1) Na(2) O(2) 67.98(7) no
O(1) Na(2) O(6) 99.08(7) no
O(1) Na(2) O(4e) 86.69(8) no
O(2) Na(2) O(6) 152.85(8) no
O(2) Na(2) O(4e) 82.50(10) no
O(5) Na(2) O(4b) 103.60(10) no
O(6) Na(2) O(4b) 106.10(10) no
O(4b) Na(2) O(4e) 94.90(10) no
Na(2) O(2) C(3) 117.50(10) no
C(6) O(4) Na(2c) 146.3(4) no
Na(2c) O(4) Na(2e) 85.08(9) no
Na(2) O(6) Na(1a) 89.72(7) no
O(3) Na(1) O(5d) 167.50(8) no
O(3) Na(1) O(7f) 86.53(8) no
O(7) Na(1) O(6d) 170.06(8) no
O(5d) Na(1) O(6d) 87.20(7) no
O(6d) Na(1) O(7f) 91.90(8) no
O(1) Na(2) O(5) 85.09(7) no
O(1) na(2) O(4b) 154.10(10) no
O(2) Na(2) O(5) 117.63(8) no
O(2) Na(2) O(4b) 86.50(10) no
O(5) Na(2) O(6) 83.30(7) no
O(5) Na(2) O(4e) 153.00(10) no
O(6) Na(2) O(4e) 72.70(10) no
Na(2) O(1) C(2) 119.40(10) no
Na(1) O(3) C(5) 128.30(10) no
C(6) O(4) Na(2e) 112.7(2) no
Na(2) O(5) Na(1a) 96.10(7) no
Na(1) O(7) Na(1f) 90.39(8) no
_journal_paper_doi 10.1107/S010827019400301X