#------------------------------------------------------------------------------
#$Date: 2016-02-20 17:35:30 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/21/2212121.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_2212121
loop_
_publ_author_name
'Zhu Tao'
'Li Bao'
'Yang Guang-Di'
'Wu Li-Xin'
_publ_section_title
;
 Disodium diaquabis(malonato-κ²O,O')nickelate(II)
 dihydrate
;
_journal_coeditor_code           CV2171
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m409
_journal_page_last               m410
_journal_paper_doi               10.1107/S1600536806055632
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Na2 [Ni (C3 H2 O4)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         '2(Na +), C6 H8 Ni O10 2-, 2H2 O1'
_chemical_formula_sum            'C6 H12 Na2 Ni O12'
_chemical_formula_weight         380.85
_chemical_name_systematic
;
Disodium diaquabis(malonato-κ²O,O')nickel(II) dihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.287(3)
_cell_length_b                   10.070(5)
_cell_length_c                   17.646(10)
_cell_measurement_reflns_used    10182
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      55.12
_cell_measurement_theta_min      6.05
_cell_volume                     1294.9(11)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11928
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_T_max  0.7119
_exptl_absorpt_correction_T_min  0.6392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.488
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.009(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2858
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0527P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                2678
_reflns_number_total             2858
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv2171.cif
_cod_data_source_block           I
_cod_database_code               2212121
_cod_database_fobs_code          2212121
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'
loop_
_atom_site_type_symbol
_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
C C1 0.9032(4) 0.8623(3) 0.67488(16) 0.0249(6) Uani d . 1 . .
C C2 0.9735(4) 0.9916(3) 0.70892(18) 0.0268(7) Uani d . 1 . .
H H1 1.0602 0.9697 0.7487 0.032 Uiso calc R 1 . .
H H2 1.0407 1.0389 0.6699 0.032 Uiso calc R 1 . .
C C3 0.8325(4) 1.0845(3) 0.74146(16) 0.0189(5) Uani d . 1 . .
C C4 0.5507(4) 0.5950(3) 0.87993(16) 0.0212(6) Uani d . 1 . .
C C5 0.4454(6) 0.6693(4) 0.9404(2) 0.0350(8) Uani d . 1 . .
H H3 0.3162 0.6571 0.9290 0.042 Uiso calc R 1 . .
H H4 0.4682 0.6232 0.9878 0.042 Uiso calc R 1 . .
C C6 0.4716(4) 0.8154(3) 0.95634(17) 0.0239(6) Uani d . 1 . .
Na Na1 0.39261(18) 1.09929(14) 0.81517(8) 0.0329(3) Uani d . 1 . .
Na Na2 0.3528(4) 1.08315(18) 1.01614(11) 0.0664(6) Uani d U 1 . .
Ni Ni1 0.66821(5) 0.84807(4) 0.810627(19) 0.01772(10) Uani d . 1 . .
O O1 0.7798(3) 0.7983(2) 0.70965(12) 0.0240(5) Uani d . 1 . .
O O2 0.9703(4) 0.8261(3) 0.61386(15) 0.0439(7) Uani d . 1 . .
O O3 0.7190(3) 1.0434(2) 0.79097(12) 0.0246(5) Uani d . 1 A .
O O4 0.8334(3) 1.2013(2) 0.71909(14) 0.0301(5) Uani d . 1 . .
O O5 0.6104(3) 0.6541(2) 0.82266(11) 0.0237(4) Uani d . 1 . .
O O6 0.5712(5) 0.4727(2) 0.88942(15) 0.0432(7) Uani d . 1 . .
O O7 0.5444(3) 0.8935(2) 0.90976(13) 0.0296(5) Uani d . 1 A .
O O8 0.4078(4) 0.8538(3) 1.01879(13) 0.0387(6) Uani d . 1 A .
O O9 0.9173(3) 0.8222(2) 0.86757(12) 0.0249(5) Uani d . 1 A .
H H5 0.9917 0.7896 0.8358 0.037 Uiso d R 1 . .
H H6 0.9183 0.7724 0.9067 0.037 Uiso d R 1 . .
O O10 0.4169(3) 0.8827(2) 0.75736(12) 0.0257(5) Uani d . 1 A .
H H8 0.3230 0.8341 0.7623 0.039 Uiso d R 1 . .
H H7 0.4188 0.9125 0.7124 0.039 Uiso d R 1 . .
O O11 0.1439(4) 1.0618(3) 0.90675(15) 0.0406(6) Uani d . 1 A .
H H9 0.0899 1.1340 0.8948 0.061 Uiso d R 1 . .
H H10 0.0648 0.9998 0.9021 0.061 Uiso d R 1 . .
O O12 0.5554(13) 1.2054(7) 0.9193(4) 0.060(2) Uiso d P 0.616(19) A 1
H H12 0.6542 1.2248 0.8934 0.090 Uiso d PR 0.616(19) A 1
H H11 0.5666 1.1234 0.9307 0.090 Uiso d PR 0.616(19) A 1
O O12A 0.468(3) 1.2210(12) 0.9338(7) 0.074(4) Uiso d P 0.384(19) A 2
H H12A 0.3858 1.2684 0.9202 0.110 Uiso d PR 0.384(19) A 2
H H11A 0.5319 1.2579 0.9689 0.110 Uiso d PR 0.384(19) A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 C1 O1 . . 123.5(3) ?
O2 C1 C2 . . 117.5(3) ?
O1 C1 C2 . . 118.9(3) ?
C3 C2 C1 . . 116.9(3) ?
C3 C2 H1 . . 108.1 ?
C1 C2 H1 . . 108.1 ?
C3 C2 H2 . . 108.1 ?
C1 C2 H2 . . 108.1 ?
H1 C2 H2 . . 107.3 ?
O4 C3 O3 . . 122.0(3) ?
O4 C3 C2 . . 117.7(3) ?
O3 C3 C2 . . 120.3(2) ?
O5 C4 O6 . . 122.3(3) ?
O5 C4 C5 . . 120.8(3) ?
O6 C4 C5 . . 116.9(3) ?
C6 C5 C4 . . 123.3(3) ?
C6 C5 H3 . . 106.5 ?
C4 C5 H3 . . 106.5 ?
C6 C5 H4 . . 106.5 ?
C4 C5 H4 . . 106.5 ?
H3 C5 H4 . . 106.5 ?
O7 C6 O8 . . 122.5(3) ?
O7 C6 C5 . . 122.8(3) ?
O8 C6 C5 . . 114.6(3) ?
O1 Na1 O10 3_656 . 135.56(10) ?
O1 Na1 O12 3_656 . 91.5(2) ?
O10 Na1 O12 . . 132.8(2) ?
O1 Na1 O11 3_656 . 82.10(9) ?
O10 Na1 O11 . . 101.12(10) ?
O12 Na1 O11 . . 86.0(2) ?
O1 Na1 O3 3_656 . 131.17(10) ?
O10 Na1 O3 . . 69.65(8) ?
O12 Na1 O3 . . 76.2(3) ?
O11 Na1 O3 . . 141.75(11) ?
O1 Na1 O12A 3_656 . 81.8(4) ?
O10 Na1 O12A . . 141.7(3) ?
O12 Na1 O12A . . 16.4(3) ?
O11 Na1 O12A . . 71.7(4) ?
O3 Na1 O12A . . 92.6(5) ?
O1 Na1 O5 3_656 3_656 68.50(8) ?
O10 Na1 O5 . 3_656 77.81(9) ?
O12 Na1 O5 . 3_656 130.02(19) ?
O11 Na1 O5 . 3_656 131.97(10) ?
O3 Na1 O5 . 3_656 83.73(8) ?
O12A Na1 O5 . 3_656 135.5(3) ?
O1 Na1 O7 3_656 . 154.82(9) ?
O10 Na1 O7 . . 64.33(8) ?
O12 Na1 O7 . . 72.03(17) ?
O11 Na1 O7 . . 77.96(9) ?
O3 Na1 O7 . . 64.45(8) ?
O12A Na1 O7 . . 77.4(3) ?
O5 Na1 O7 3_656 . 136.68(8) ?
O1 Na1 Ni1 3_656 3_656 36.26(5) ?
O10 Na1 Ni1 . 3_656 113.72(8) ?
O12 Na1 Ni1 . 3_656 103.56(16) ?
O11 Na1 Ni1 . 3_656 116.72(8) ?
O3 Na1 Ni1 . 3_656 100.42(7) ?
O12A Na1 Ni1 . 3_656 102.5(3) ?
O5 Na1 Ni1 3_656 3_656 36.24(5) ?
O7 Na1 Ni1 . 3_656 164.76(7) ?
O1 Na1 H7 3_656 . 120.7 ?
O10 Na1 H7 . . 18.8 ?
O12 Na1 H7 . . 143.3 ?
O11 Na1 H7 . . 113.5 ?
O3 Na1 H7 . . 69.4 ?
O12A Na1 H7 . . 157.0 ?
O5 Na1 H7 3_656 . 59.0 ?
O7 Na1 H7 . . 81.8 ?
Ni1 Na1 H7 3_656 . 95.0 ?
O1 Na1 H9 3_656 . 63.3 ?
O10 Na1 H9 . . 113.9 ?
O12 Na1 H9 . . 87.0 ?
O11 Na1 H9 . . 18.8 ?
O3 Na1 H9 . . 157.4 ?
O12A Na1 H9 . . 70.8 ?
O5 Na1 H9 3_656 . 118.9 ?
O7 Na1 H9 . . 96.2 ?
Ni1 Na1 H9 3_656 . 98.2 ?
H7 Na1 H9 . . 121.7 ?
O1 Na1 H12 3_656 . 94.2 ?
O10 Na1 H12 . . 126.4 ?
O12 Na1 H12 . . 19.0 ?
O11 Na1 H12 . . 105.0 ?
O3 Na1 H12 . . 60.8 ?
O12A Na1 H12 . . 34.3 ?
O5 Na1 H12 3_656 . 113.9 ?
O7 Na1 H12 . . 76.5 ?
Ni1 Na1 H12 3_656 . 94.7 ?
H7 Na1 H12 . . 130.2 ?
H9 Na1 H12 . . 105.0 ?
O1 Na1 H11 3_656 . 110.1 ?
O10 Na1 H11 . . 114.2 ?
O12 Na1 H11 . . 20.3 ?
O11 Na1 H11 . . 81.2 ?
O3 Na1 H11 . . 70.4 ?
O12A Na1 H11 . . 28.7 ?
O5 Na1 H11 3_656 . 143.7 ?
O7 Na1 H11 . . 51.8 ?
Ni1 Na1 H11 3_656 . 123.3 ?
H7 Na1 H11 . . 128.2 ?
H9 Na1 H11 . . 88.6 ?
H12 Na1 H11 . . 30.8 ?
O1 Na1 H12A 3_656 . 63.9 ?
O10 Na1 H12A . . 157.5 ?
O12 Na1 H12A . . 32.5 ?
O11 Na1 H12A . . 66.8 ?
O3 Na1 H12A . . 107.4 ?
O12A Na1 H12A . . 18.5 ?
O5 Na1 H12A 3_656 . 124.6 ?
O7 Na1 H12A . . 93.9 ?
Ni1 Na1 H12A 3_656 . 88.8 ?
H7 Na1 H12A . . 175.4 ?
H9 Na1 H12A . . 60.1 ?
H12 Na1 H12A . . 46.7 ?
H11 Na1 H12A . . 47.2 ?
O12A Na2 O2 . 2_675 91.7(3) ?
O12A Na2 O8 . . 125.1(5) ?
O2 Na2 O8 2_675 . 106.00(12) ?
O12A Na2 O11 . . 76.8(4) ?
O2 Na2 O11 2_675 . 161.96(13) ?
O8 Na2 O11 . . 92.02(11) ?
O12A Na2 O12 . . 14.2(4) ?
O2 Na2 O12 2_675 . 89.22(18) ?
O8 Na2 O12 . . 112.7(2) ?
O11 Na2 O12 . . 82.89(17) ?
O12A Na2 O6 . 4_467 146.8(5) ?
O2 Na2 O6 2_675 4_467 92.60(12) ?
O8 Na2 O6 . 4_467 84.98(11) ?
O11 Na2 O6 . 4_467 89.76(13) ?
O12 Na2 O6 . 4_467 160.9(2) ?
O12A Na2 H11 . . 32.3 ?
O2 Na2 H11 2_675 . 92.4 ?
O8 Na2 H11 . . 94.2 ?
O11 Na2 H11 . . 85.2 ?
O12 Na2 H11 . . 18.6 ?
O6 Na2 H11 4_467 . 174.9 ?
O12A Na2 H12A . . 17.7 ?
O2 Na2 H12A 2_675 . 98.8 ?
O8 Na2 H12A . . 136.3 ?
O11 Na2 H12A . . 66.4 ?
O12 Na2 H12A . . 31.6 ?
O6 Na2 H12A 4_467 . 129.7 ?
H11 Na2 H12A . . 48.7 ?
O12A Na2 H11A . . 21.5 ?
O2 Na2 H11A 2_675 . 70.2 ?
O8 Na2 H11A . . 130.6 ?
O11 Na2 H11A . . 97.5 ?
O12 Na2 H11A . . 23.8 ?
O6 Na2 H11A 4_467 . 143.0 ?
H11 Na2 H11A . . 39.2 ?
H12A Na2 H11A . . 32.4 ?
O5 Ni1 O7 . . 92.01(9) yes
O5 Ni1 O1 . . 86.36(8) yes
O7 Ni1 O1 . . 177.04(10) yes
O5 Ni1 O3 . . 175.94(9) yes
O7 Ni1 O3 . . 90.57(9) yes
O1 Ni1 O3 . . 90.93(9) yes
O5 Ni1 O10 . . 91.48(9) yes
O7 Ni1 O10 . . 87.72(10) yes
O1 Ni1 O10 . . 89.85(9) yes
O3 Ni1 O10 . . 85.49(9) yes
O5 Ni1 O9 . . 90.58(9) yes
O7 Ni1 O9 . . 89.99(10) yes
O1 Ni1 O9 . . 92.49(9) yes
O3 Ni1 O9 . . 92.55(9) yes
O10 Ni1 O9 . . 176.97(9) yes
O5 Ni1 Na1 . 3_646 47.21(6) ?
O7 Ni1 Na1 . 3_646 132.72(8) ?
O1 Ni1 Na1 . 3_646 44.72(7) ?
O3 Ni1 Na1 . 3_646 129.06(7) ?
O10 Ni1 Na1 . 3_646 73.30(7) ?
O9 Ni1 Na1 . 3_646 109.72(7) ?
C1 O1 Ni1 . . 125.9(2) ?
C1 O1 Na1 . 3_646 135.0(2) ?
Ni1 O1 Na1 . 3_646 99.02(9) ?
C1 O2 Na2 . 2_674 138.1(2) ?
C3 O3 Ni1 . . 123.41(18) ?
C3 O3 Na1 . . 131.88(19) ?
Ni1 O3 Na1 . . 90.89(9) ?
C4 O5 Ni1 . . 128.4(2) ?
C4 O5 Na1 . 3_646 132.8(2) ?
Ni1 O5 Na1 . 3_646 96.55(8) ?
C4 O6 Na2 . 4_567 112.2(2) ?
C6 O7 Ni1 . . 127.9(2) ?
C6 O7 Na1 . . 131.9(2) ?
Ni1 O7 Na1 . . 80.38(8) ?
C6 O8 Na2 . . 110.4(2) ?
Ni1 O9 H5 . . 106.6 ?
Ni1 O9 H6 . . 118.0 ?
H5 O9 H6 . . 107.7 ?
Ni1 O10 Na1 . . 91.42(9) ?
Ni1 O10 H8 . . 124.5 ?
Na1 O10 H8 . . 114.8 ?
Ni1 O10 H7 . . 117.7 ?
Na1 O10 H7 . . 94.4 ?
H8 O10 H7 . . 108.3 ?
Na1 O11 Na2 . . 92.64(13) ?
Na1 O11 H9 . . 92.7 ?
Na2 O11 H9 . . 113.7 ?
Na1 O11 H10 . . 123.2 ?
Na2 O11 H10 . . 123.7 ?
H9 O11 H10 . . 106.8 ?
Na1 O12 Na2 . . 90.7(2) ?
Na1 O12 H12 . . 96.1 ?
Na2 O12 H12 . . 157.9 ?
Na1 O12 H11 . . 78.5 ?
Na2 O12 H11 . . 55.6 ?
H12 O12 H11 . . 105.1 ?
Na1 O12 H12A . . 77.0 ?
Na2 O12 H12A . . 72.6 ?
H12 O12 H12A . . 129.5 ?
H11 O12 H12A . . 121.6 ?
Na1 O12 H11A . . 141.3 ?
Na2 O12 H11A . . 65.7 ?
H12 O12 H11A . . 117.5 ?
H11 O12 H11A . . 108.0 ?
H12A O12 H11A . . 67.1 ?
Na2 O12A Na1 . . 99.3(5) ?
Na2 O12A H11 . . 75.1 ?
Na1 O12A H11 . . 72.3 ?
Na2 O12A H12A . . 106.9 ?
Na1 O12A H12A . . 82.9 ?
H11 O12A H12A . . 155.0 ?
Na2 O12A H11A . . 90.2 ?
Na1 O12A H11A . . 160.0 ?
H11 O12A H11A . . 93.5 ?
H12A O12A H11A . . 111.2 ?
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 . 1.237(4) ?
C1 O1 . 1.265(4) ?
C1 C2 . 1.523(4) ?
C2 C3 . 1.504(4) ?
C2 H1 . 0.9700 ?
C2 H2 . 0.9700 ?
C3 O4 . 1.240(4) ?
C3 O3 . 1.272(4) ?
C4 O5 . 1.251(4) ?
C4 O6 . 1.252(4) ?
C4 C5 . 1.512(5) ?
C5 C6 . 1.511(5) ?
C5 H3 . 0.9700 ?
C5 H4 . 0.9700 ?
C6 O7 . 1.255(4) ?
C6 O8 . 1.257(4) ?
Na1 O1 3_656 2.406(3) yes
Na1 O10 . 2.415(3) yes
Na1 O12 . 2.434(6) yes
Na1 O11 . 2.458(3) yes
Na1 O3 . 2.481(3) yes
Na1 O12A . 2.486(12) yes
Na1 O5 3_656 2.494(3) yes
Na1 O7 . 2.881(3) ?
Na1 Ni1 3_656 3.376(2) ?
Na1 H7 . 2.6196 ?
Na1 H9 . 2.6393 ?
Na1 H12 . 2.6718 ?
Na1 H11 . 2.4129 ?
Na1 H12A . 2.5173 ?
Na2 O12A . 2.178(13) yes
Na2 O2 2_675 2.339(3) yes
Na2 O8 . 2.345(4) yes
Na2 O11 . 2.468(3) yes
Na2 O12 . 2.572(8) yes
Na2 O6 4_467 2.703(4) yes
Na2 H11 . 2.2055 ?
Na2 H12A . 2.5310 ?
Na2 H11A . 2.3444 ?
Ni1 O5 . 2.009(2) yes
Ni1 O7 . 2.021(2) yes
Ni1 O1 . 2.022(2) yes
Ni1 O3 . 2.032(2) yes
Ni1 O10 . 2.088(2) yes
Ni1 O9 . 2.091(2) yes
Ni1 Na1 3_646 3.376(2) ?
O1 Na1 3_646 2.406(3) ?
O2 Na2 2_674 2.339(3) ?
O5 Na1 3_646 2.494(3) ?
O6 Na2 4_567 2.703(4) ?
O9 H5 . 0.8464 ?
O9 H6 . 0.8537 ?
O10 H8 . 0.8452 ?
O10 H7 . 0.8485 ?
O11 H9 . 0.8535 ?
O11 H10 . 0.8529 ?
O12 H12 . 0.8749 ?
O12 H11 . 0.8537 ?
O12A H12A . 0.8032 ?
O12A H11A . 0.8599 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O9 H5 O4 3_746 0.85 1.83 2.669(3) 170
O9 H6 O8 4_567 0.85 1.83 2.677(4) 171
O10 H8 O4 3_646 0.85 1.79 2.614(3) 165
O10 H7 O6 3_656 0.85 1.90 2.746(4) 178
O11 H9 O2 3_656 0.85 1.99 2.813(4) 162
O11 H10 O9 1_455 0.85 2.17 3.004(4) 164
