#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/07/2210722.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_2210722
loop_
_publ_author_name
'Bai, Yan'
'Pan  Xiao-Jing'
'Dang, Dong-Bin'
'Wang, Jing-Ping'
_publ_section_title
Di-μ-aqua-bis{aqua[N,N'-bis(furan-2-ylmethylene)hydrazine-κ²N,O](perchlorato-κO)sodium}
_journal_coeditor_code           NG2084
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2400
_journal_page_last               m2402
_journal_paper_doi               10.1107/S1600536806034167
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Na2 (Cl O4)2 (C10 H8 N2 O2)2 (H2 O1)4]'
_chemical_formula_moiety         'C20 H24 Cl2 N4 Na2 O16'
_chemical_formula_sum            'C20 H24 Cl2 N4 Na2 O16'
_chemical_formula_weight         693.31
_chemical_name_systematic
;
Di-μ-aqua-bis{aqua[N,N'-bis(furan-2-ylmethylene)hydrazine-
κ²N,O](perchlorato-\kO)sodium}
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                73.8820(10)
_cell_angle_beta                 81.4730(10)
_cell_angle_gamma                74.0580(10)
_cell_formula_units_Z            1
_cell_length_a                   6.55650(10)
_cell_length_b                   9.9647(2)
_cell_length_c                   12.4108(2)
_cell_measurement_reflns_used    856
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.24
_cell_measurement_theta_min      2.82
_cell_volume                     746.73(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       φ/ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8844
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.363
_refine_ls_extinction_coef       0.095(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Bruker, 2000)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2621
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.347
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.072P)²+0.3846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                2407
_reflns_number_total             2621
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2084.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2210722
_cod_database_fobs_code          2210722
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Na Na1 0.71743(16) 0.34806(11) 0.00085(9) 0.0415(3) Uani d . 1 . .
O O1 0.6572(3) 0.3102(2) -0.18161(16) 0.0451(5) Uani d . 1 A .
O O2 0.7817(3) -0.2482(2) 0.30456(16) 0.0457(5) Uani d . 1 A .
N N1 0.7186(3) 0.0909(2) 0.01327(18) 0.0351(5) Uani d . 1 A .
N N2 0.7450(3) -0.0317(2) 0.10467(18) 0.0354(5) Uani d . 1 . .
C C1 0.6488(5) 0.3887(4) -0.2914(3) 0.0533(8) Uani d . 1 . .
H H1 0.6112 0.4888 -0.3142 0.064 Uiso calc R 1 A .
C C2 0.7020(5) 0.3019(4) -0.3615(3) 0.0519(8) Uani d . 1 A .
H H2 0.7090 0.3300 -0.4397 0.062 Uiso calc R 1 . .
C C3 0.7453(4) 0.1597(3) -0.2941(2) 0.0454(7) Uani d . 1 . .
H H3 0.7857 0.0759 -0.3193 0.055 Uiso calc R 1 A .
C C4 0.7171(4) 0.1678(3) -0.1857(2) 0.0371(6) Uani d . 1 A .
C C5 0.7398(4) 0.0595(3) -0.0817(2) 0.0361(6) Uani d . 1 . .
H H5 0.7710 -0.0369 -0.0831 0.043 Uiso calc R 1 A .
C C6 0.7111(4) 0.0004(3) 0.1995(2) 0.0386(6) Uani d . 1 A .
H H6 0.6722 0.0972 0.2004 0.046 Uiso calc R 1 . .
C C7 0.7305(4) -0.1060(3) 0.3044(2) 0.0424(6) Uani d . 1 . .
C C8 0.7082(5) -0.0922(4) 0.4116(3) 0.0585(8) Uani d . 1 A .
H H8 0.6748 -0.0067 0.4343 0.070 Uiso calc R 1 . .
C C9 0.7459(6) -0.2331(5) 0.4817(3) 0.0669(10) Uani d . 1 . .
H H9 0.7416 -0.2587 0.5599 0.080 Uiso calc R 1 A .
C C10 0.7889(5) -0.3229(4) 0.4145(3) 0.0585(9) Uani d . 1 A .
H H10 0.8196 -0.4228 0.4393 0.070 Uiso calc R 1 . .
Cl Cl1 0.90306(13) 0.30997(8) 0.26635(6) 0.0501(3) Uani d U 1 . .
O O3 0.7697(10) 0.3680(7) 0.1738(5) 0.0757(11) Uani d PU 0.705(11) A 1
O O4 1.0027(11) 0.4217(6) 0.2617(5) 0.0700(14) Uani d PU 0.705(11) A 1
O O5 0.7848(11) 0.2706(9) 0.3673(4) 0.0834(15) Uani d PU 0.705(11) A 1
O O6 1.0497(12) 0.1969(7) 0.2344(6) 0.1007(18) Uani d PU 0.705(11) A 1
O O3' 0.718(2) 0.3404(12) 0.2035(10) 0.0575(16) Uani d PU 0.295(11) A 2
O O4' 0.920(2) 0.4356(13) 0.2927(10) 0.055(2) Uani d PU 0.295(11) A 2
O O5' 0.860(2) 0.2107(14) 0.3727(10) 0.064(2) Uani d PU 0.295(11) A 2
O O6' 1.128(2) 0.2250(14) 0.2444(11) 0.072(3) Uani d PU 0.295(11) A 2
O O7 0.6613(3) 0.6034(2) -0.05352(17) 0.0454(5) Uani d . 1 . .
H H7A 0.6913 0.6360 -0.1233 0.054 Uiso d R 1 . .
H H7B 0.7290 0.6349 -0.0166 0.054 Uiso d R 1 . .
O O8 1.0858(3) 0.3200(2) -0.07367(17) 0.0458(5) Uani d . 1 A .
H H8B 1.0921 0.3809 -0.1367 0.055 Uiso d R 1 . .
H H8A 1.1338 0.2362 -0.0847 0.055 Uiso d R 1 . .
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'
N N 0.0061 0.0033 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O3 Na1 O7 . . 84.99(18) yes
O3 Na1 O7 . 2_665 88.71(17) yes
O7 Na1 O7 . 2_665 84.99(7) yes
O3 Na1 O8 . . 96.22(17) yes
O7 Na1 O8 . . 90.51(7) yes
O7 Na1 O8 2_665 . 173.02(9) yes
O7 Na1 O3' . . 92.2(3) yes
O7 Na1 O3' 2_665 . 80.0(3) yes
O8 Na1 O3' . . 105.5(3) yes
O3 Na1 O1 . . 176.25(19) yes
O7 Na1 O1 . . 98.60(8) yes
O7 Na1 O1 2_665 . 90.52(8) yes
O8 Na1 O1 . . 84.87(7) yes
O3' Na1 O1 . . 165.0(3) yes
O3 Na1 N1 . . 109.44(18) yes
O7 Na1 N1 . . 164.34(9) yes
O7 Na1 N1 2_665 . 89.16(7) yes
O8 Na1 N1 . . 93.83(7) yes
O3' Na1 N1 . . 101.1(3) yes
O1 Na1 N1 . . 66.88(7) yes
C1 O1 C4 . . 105.7(2) ?
C1 O1 Na1 . . 136.46(19) ?
C4 O1 Na1 . . 113.55(15) ?
C10 O2 C7 . . 106.2(3) ?
C5 N1 N2 . . 112.8(2) ?
C5 N1 Na1 . . 114.72(17) ?
N2 N1 Na1 . . 130.99(16) ?
C6 N2 N1 . . 112.6(2) ?
C2 C1 O1 . . 110.9(3) ?
C2 C1 H1 . . 124.6 ?
O1 C1 H1 . . 124.6 ?
C1 C2 C3 . . 106.7(3) ?
C1 C2 H2 . . 126.6 ?
C3 C2 H2 . . 126.6 ?
C4 C3 C2 . . 107.1(3) ?
C4 C3 H3 . . 126.4 ?
C2 C3 H3 . . 126.4 ?
C3 C4 O1 . . 109.6(2) ?
C3 C4 C5 . . 132.2(3) ?
O1 C4 C5 . . 118.2(2) ?
N1 C5 C4 . . 122.1(2) ?
N1 C5 H5 . . 118.9 ?
C4 C5 H5 . . 118.9 ?
N2 C6 C7 . . 122.8(3) ?
N2 C6 H6 . . 118.6 ?
C7 C6 H6 . . 118.6 ?
C8 C7 O2 . . 109.9(3) ?
C8 C7 C6 . . 130.9(3) ?
O2 C7 C6 . . 119.3(2) ?
C7 C8 C9 . . 106.3(3) ?
C7 C8 H8 . . 126.8 ?
C9 C8 H8 . . 126.8 ?
C10 C9 C8 . . 106.9(3) ?
C10 C9 H9 . . 126.6 ?
C8 C9 H9 . . 126.6 ?
C9 C10 O2 . . 110.7(3) ?
C9 C10 H10 . . 124.6 ?
O2 C10 H10 . . 124.6 ?
O6 Cl1 O5 . . 114.4(4) ?
O6 Cl1 O4 . . 109.8(4) ?
O5 Cl1 O4 . . 114.0(3) ?
O6 Cl1 O3 . . 102.5(4) ?
O5 Cl1 O3 . . 111.2(3) ?
O4 Cl1 O3 . . 103.9(4) ?
O4' Cl1 O5' . . 106.6(7) ?
O4' Cl1 O3' . . 110.9(7) ?
O5' Cl1 O3' . . 105.4(6) ?
O4' Cl1 O6' . . 106.4(7) ?
O5' Cl1 O6' . . 95.4(7) ?
O3' Cl1 O6' . . 129.1(8) ?
Cl1 O3 Na1 . . 144.9(4) ?
Cl1 O3' Na1 . . 127.1(7) ?
Na1 O7 Na1 . 2_665 95.01(7) ?
Na1 O7 H7A . . 113.3 ?
Na1 O7 H7A 2_665 . 113.3 ?
Na1 O7 H7B . . 113.3 ?
Na1 O7 H7B 2_665 . 113.3 ?
H7A O7 H7B . . 108.4 ?
Na1 O8 H8B . . 109.0 ?
Na1 O8 H8A . . 109.1 ?
H8B O8 H8A . . 107.9 ?
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
Na1 O3 . 2.292(5) yes
Na1 O7 . 2.381(2) yes
Na1 O7 2_665 2.421(2) yes
Na1 O8 . 2.424(2) yes
Na1 O3' . 2.496(12) yes
Na1 O1 . 2.499(2) yes
Na1 N1 . 2.522(2) yes
O1 C1 . 1.371(4) ?
O1 C4 . 1.377(3) ?
O2 C10 . 1.361(4) ?
O2 C7 . 1.362(4) ?
N1 C5 . 1.280(3) ?
N1 N2 . 1.408(3) ?
N2 C6 . 1.277(3) ?
C1 C2 . 1.337(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.407(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.353(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.431(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.430(4) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.358(4) ?
C8 C9 . 1.409(6) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.335(6) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
Cl1 O6 . 1.376(6) ?
Cl1 O5 . 1.390(5) ?
Cl1 O4' . 1.415(12) ?
Cl1 O4 . 1.422(5) ?
Cl1 O3 . 1.439(5) ?
Cl1 O5' . 1.455(11) ?
Cl1 O3' . 1.455(11) ?
Cl1 O6' . 1.515(13) ?
O7 Na1 2_665 2.421(2) ?
O7 H7A . 0.8501 ?
O7 H7B . 0.8499 ?
O8 H8B . 0.8502 ?
O8 H8A . 0.8498 ?
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
_geom_hbond_publ_flag
O7 H7A O4 2_765 0.85 2.49 3.155(8) 135.9 yes
O7 H7B O8 2_765 0.85 1.98 2.822(3) 171.7 yes
O8 H8B O4 2_765 0.85 2.14 2.941(6) 156.9 yes
O8 H8A N2 2_755 0.85 2.04 2.893(3) 177.5 yes
C2 H2 O5 1_554 0.93 2.57 3.415(6) 151.3 yes
