##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Poly[acetonetetraaqua[μ₆-ethyl (dichloromethylene)diphosphonato][μ₅-ethyl
(dichloromethylene)diphosphonato]tribarium(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C9 H24 Ba3 Cl4 O17 P4'
_chemical_formula_sum     'C9 H24 Ba3 Cl4 O17 P4'
_chemical_formula_iupac     '[Ba3 (C3 H5 Cl2 O6 P2)2 (C3 H6 O) (H2 O)4]'
_chemical_formula_weight     1081.98
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     16.635(3)
_cell_length_b     9.814(2)
_cell_length_c     19.495(4)
_cell_angle_alpha     90.00
_cell_angle_beta     109.32(3)
_cell_angle_gamma     90.00
_cell_volume     3003.5(10)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     41896
_cell_measurement_theta_min     1.96
_cell_measurement_theta_max     26.00
_cell_measurement_temperature     150(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     2.393
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2040
_exptl_absorpt_coefficient_mu     4.524
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(XPREP in SHELXTL; Sheldrick, 2008)'
_exptl_absorpt_correction_T_min     0.5502
_exptl_absorpt_correction_T_max     0.8054
_exptl_special_details
;
;
_diffrn_ambient_temperature     150(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Nonius KappaCCD area-detector'
_diffrn_measurement_method     'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     41896
_diffrn_reflns_av_R_equivalents     0.0405
_diffrn_reflns_av_sigmaI/netI     0.0234
_diffrn_reflns_theta_min     1.96
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -20
_diffrn_reflns_limit_h_max     20
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     24
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     5887
_reflns_number_gt     5446
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0326
_refine_ls_R_factor_gt     0.0293
_refine_ls_wR_factor_gt     0.0789
_refine_ls_wR_factor_ref     0.0807
_refine_ls_goodness_of_fit_ref     1.065
_refine_ls_restrained_S_all     1.065
_refine_ls_number_reflns     5887
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
      'calc w = 1/[σ²(Fo²)+(0.0484P)²+11.7367P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     2.987
_refine_diff_density_min     -0.917
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'P' 'P' 0.1023 0.0942
                         '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'
    'Ba' 'Ba' -0.3244 2.2819
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'COLLECT (Nonius,1997)'
_computing_cell_refinement     'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction     'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 2005)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
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
    Ba Ba1 0.019771(16) 0.26522(3) 0.099513(13) 0.01081(8) Uani d . 1 . .
    Ba Ba2 0.289813(16) 0.29669(3) 0.142021(13) 0.01260(8) Uani d . 1 . .
    Ba Ba3 0.366715(15) 0.14599(2) 0.366219(13) 0.01024(8) Uani d . 1 . .
    Cl Cl1 0.01132(7) 0.38738(12) 0.27129(7) 0.0250(3) Uani d . 1 . .
    Cl Cl2 0.14914(9) 0.35471(13) 0.40982(6) 0.0293(3) Uani d . 1 . .
    Cl Cl3 0.16658(8) 0.47202(13) -0.15508(6) 0.0233(3) Uani d . 1 . .
    Cl Cl4 0.29450(7) 0.46961(12) -0.01090(6) 0.0184(2) Uani d . 1 . .
    P P1 0.18991(7) 0.41790(11) 0.27614(6) 0.0099(2) Uani d . 1 . .
    P P2 0.11251(7) 0.13395(11) 0.29891(6) 0.0118(2) Uani d . 1 . .
    P P3 0.11161(7) 0.47389(11) -0.02413(6) 0.0102(2) Uani d . 1 . .
    P P4 0.19592(8) 0.21786(12) -0.06620(6) 0.0153(2) Uani d . 1 . .
    O O1 0.1405(2) 0.0719(3) 0.08929(18) 0.0192(7) Uani d . 1 . .
    H H1A 0.1593 0.0824 0.0537 0.06(2) Uiso d R 1 . .
    H H1B 0.1699 0.0114 0.1181 0.028(16) Uiso d R 1 . .
    O O2 -0.0217(2) 0.1509(3) -0.04189(17) 0.0163(7) Uani d . 1 . .
    H H2B 0.0202 0.1529 -0.0561 0.030(17) Uiso d R 1 . .
    H H2A -0.0467 0.0755 -0.0522 0.037(18) Uiso d R 1 . .
    O O3 -0.1216(3) 0.1199(5) 0.0992(3) 0.0521(13) Uani d . 1 . .
    H H3A -0.1170 0.0458 0.0785 0.08(3) Uiso d R 1 . .
    H H3B -0.1648 0.1640 0.0729 0.10(4) Uiso d R 1 . .
    O O4 0.4381(2) 0.3239(3) 0.28296(18) 0.0212(7) Uani d . 1 . .
    H H4A 0.4361 0.4101 0.2871 0.036(18) Uiso d R 1 . .
    H H4B 0.4907 0.3045 0.2959 0.04(2) Uiso d R 1 . .
    O O5 0.4486(3) 0.2301(5) 0.1284(3) 0.0519(13) Uani d . 1 . .
    O O11 0.1625(2) 0.3742(3) 0.19691(16) 0.0148(6) Uani d . 1 . .
    O O12 0.2790(2) 0.3714(3) 0.31911(18) 0.0171(7) Uani d . 1 . .
    O O13 0.1744(2) 0.5675(3) 0.28345(16) 0.0147(6) Uani d . 1 . .
    O O21 0.0663(2) 0.1097(3) 0.22002(17) 0.0164(7) Uani d . 1 . .
    O O22 0.2003(2) 0.0768(3) 0.33105(17) 0.0172(7) Uani d . 1 . .
    O O23 0.0600(2) 0.0751(4) 0.34690(18) 0.0229(8) Uani d . 1 . .
    O O31 0.13197(19) 0.3919(3) 0.04580(16) 0.0140(6) Uani d . 1 . .
    O O32 0.1285(2) 0.6253(3) -0.00936(17) 0.0149(6) Uani d . 1 . .
    O O33 0.02446(19) 0.4494(3) -0.07966(16) 0.0150(6) Uani d . 1 . .
    O O41 0.2406(2) 0.1715(3) 0.00992(18) 0.0190(7) Uani d . 1 . .
    O O42 0.1083(2) 0.1641(3) -0.10433(19) 0.0207(7) Uani d . 1 . .
    O O43 0.2570(2) 0.1865(4) -0.11226(19) 0.0232(8) Uani d . 1 . .
    C C1 0.1178(3) 0.3215(4) 0.3145(2) 0.0127(9) Uani d . 1 . .
    C C2 0.1907(3) 0.4068(5) -0.0647(2) 0.0137(9) Uani d . 1 . .
    C C3 0.4902(5) 0.1844(8) 0.0943(4) 0.0493(17) Uani d . 1 . .
    C C4 0.5820(5) 0.1414(11) 0.1315(5) 0.072(3) Uani d . 1 . .
    H H4E 0.5959 0.1496 0.1832 0.108 Uiso calc R 1 . .
    H H4F 0.6190 0.1989 0.1155 0.108 Uiso calc R 1 . .
    H H4D 0.5891 0.0484 0.1193 0.108 Uiso calc R 1 . .
    C C5 0.4527(6) 0.1626(13) 0.0145(5) 0.088(3) Uani d . 1 . .
    H H5A 0.4014 0.2152 -0.0042 0.132 Uiso calc R 1 . .
    H H5B 0.4398 0.0678 0.0049 0.132 Uiso calc R 1 . .
    H H5C 0.4928 0.1909 -0.0086 0.132 Uiso calc R 1 . .
    C C41 0.2246(4) 0.1476(7) -0.1876(3) 0.0364(14) Uani d . 1 . .
    H H41A 0.1666 0.1803 -0.2091 0.044 Uiso calc R 1 . .
    H H41B 0.2239 0.0491 -0.1916 0.044 Uiso calc R 1 . .
    C C42 0.2785(5) 0.2060(8) -0.2271(4) 0.0509(18) Uani d . 1 . .
    H H42A 0.2759 0.3036 -0.2259 0.076 Uiso calc R 1 . .
    H H42C 0.2584 0.1754 -0.2767 0.076 Uiso calc R 1 . .
    H H42B 0.3364 0.1768 -0.2044 0.076 Uiso calc R 1 . .
    C C21 -0.0307(4) 0.0476(7) 0.3179(4) 0.0395(15) Uani d . 1 . .
    H H21B -0.0587 0.1191 0.2841 0.047 Uiso calc R 1 . .
    H H21A -0.0402 -0.0380 0.2916 0.047 Uiso calc R 1 . .
    C C22 -0.0669(6) 0.0406(12) 0.3758(5) 0.078(3) Uani d . 1 . .
    H H22B -0.0389 -0.0298 0.4094 0.116 Uiso calc R 1 . .
    H H22A -0.1266 0.0204 0.3556 0.116 Uiso calc R 1 . .
    H H22C -0.0593 0.1264 0.4007 0.116 Uiso calc R 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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
    Ba1 O21 . 2.692(3) y
    Ba1 O11 . 2.721(3) y
    Ba1 O31 . 2.724(3) y
    Ba1 O32 3_565 2.731(3) y
    Ba1 O3 . 2.748(4) y
    Ba1 O1 . 2.817(3) y
    Ba1 O2 . 2.842(3) y
    Ba1 O33 3_565 2.889(3) y
    Ba1 P3 3_565 3.3715(13) ?
    Ba1 Cl1 . 3.6031(15) ?
    Ba1 Ba3 2 4.1404(8) ?
    Ba1 Ba2 . 4.3010(10) ?
    Ba2 O13 2_545 2.637(3) y
    Ba2 O41 . 2.723(3) y
    Ba2 O11 . 2.777(3) y
    Ba2 O22 2 2.793(3) y
    Ba2 O5 . 2.818(5) y
    Ba2 O31 . 2.833(3) y
    Ba2 O4 . 3.036(4) y
    Ba2 O1 . 3.226(3) y
    Ba2 Cl4 . 3.4537(13) ?
    Ba2 P2 2 3.6992(13) ?
    Ba2 P1 . 3.7269(14) ?
    Ba2 Ba3 2 4.2757(7) ?
    Ba3 O12 . 2.642(3) y
    Ba3 O33 4_666 2.654(3) y
    Ba3 O22 . 2.709(3) y
    Ba3 O32 2_545 2.772(3) y
    Ba3 O13 2_545 2.873(3) y
    Ba3 O4 . 2.892(3) y
    Ba3 O2 4_666 2.903(3) y
    Ba3 O11 2_545 2.910(3) y
    Ba3 O31 2_545 3.023(3) y
    Ba3 P3 2_545 3.4242(12) ?
    Ba3 P1 2_545 3.4454(12) ?
    Ba3 Ba1 2_545 4.1404(8) ?
    Cl1 C1 . 1.811(4) ?
    Cl2 C1 . 1.786(4) ?
    Cl3 C2 . 1.791(4) ?
    Cl4 C2 . 1.807(4) ?
    P1 O13 . 1.506(3) no
    P1 O12 . 1.512(3) no
    P1 O11 . 1.520(3) no
    P1 C1 . 1.867(5) ?
    P1 Ba3 2 3.4454(12) ?
    P2 O21 . 1.494(3) no
    P2 O22 . 1.495(3) no
    P2 O23 . 1.586(3) no
    P2 C1 . 1.863(5) ?
    P2 Ba2 2_545 3.6992(13) ?
    P3 O33 . 1.514(3) no
    P3 O31 . 1.522(3) no
    P3 O32 . 1.522(3) no
    P3 C2 . 1.865(5) ?
    P3 Ba1 3_565 3.3715(13) ?
    P3 Ba3 2 3.4242(12) ?
    P4 O41 . 1.494(3) no
    P4 O42 . 1.496(4) no
    P4 O43 . 1.593(4) no
    P4 C2 . 1.857(5) ?
    O1 H1A . 0.8565 ?
    O1 H1B . 0.8516 ?
    O2 Ba3 4_565 2.903(3) ?
    O2 H2B . 0.8314 ?
    O2 H2A . 0.8403 ?
    O3 H3A . 0.8476 ?
    O3 H3B . 0.8500 ?
    O4 H4A . 0.8513 ?
    O4 H4B . 0.8490 ?
    O5 C3 . 1.194(8) ?
    O11 Ba3 2 2.910(3) ?
    O13 Ba2 2 2.637(3) ?
    O13 Ba3 2 2.873(3) ?
    O22 Ba2 2_545 2.793(3) ?
    O23 C21 . 1.450(6) ?
    O31 Ba3 2 3.023(3) ?
    O32 Ba1 3_565 2.731(3) ?
    O32 Ba3 2 2.772(3) ?
    O33 Ba3 4_565 2.654(3) ?
    O33 Ba1 3_565 2.889(3) ?
    O43 C41 . 1.439(6) ?
    C3 C5 . 1.488(12) ?
    C3 C4 . 1.517(11) ?
    C4 H4E . 0.9600 ?
    C4 H4F . 0.9600 ?
    C4 H4D . 0.9600 ?
    C5 H5A . 0.9600 ?
    C5 H5B . 0.9600 ?
    C5 H5C . 0.9600 ?
    C41 C42 . 1.477(9) ?
    C41 H41A . 0.9700 ?
    C41 H41B . 0.9700 ?
    C42 H42A . 0.9600 ?
    C42 H42C . 0.9600 ?
    C42 H42B . 0.9600 ?
    C21 C22 . 1.445(10) ?
    C21 H21B . 0.9700 ?
    C21 H21A . 0.9700 ?
    C22 H22B . 0.9600 ?
    C22 H22A . 0.9600 ?
    C22 H22C . 0.9600 ?
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
    O21 Ba1 O11 . . 71.42(9) ?
    O21 Ba1 O31 . . 123.97(9) ?
    O11 Ba1 O31 . . 62.50(9) ?
    O21 Ba1 O32 . 3_565 136.26(10) ?
    O11 Ba1 O32 . 3_565 133.48(9) ?
    O31 Ba1 O32 . 3_565 99.25(9) ?
    O21 Ba1 O3 . . 72.91(13) ?
    O11 Ba1 O3 . . 138.91(14) ?
    O31 Ba1 O3 . . 158.54(14) ?
    O32 Ba1 O3 3_565 . 67.24(12) ?
    O21 Ba1 O1 . . 70.97(10) ?
    O11 Ba1 O1 . . 80.59(10) ?
    O31 Ba1 O1 . . 71.65(10) ?
    O32 Ba1 O1 3_565 . 137.10(9) ?
    O3 Ba1 O1 . . 106.24(13) ?
    O21 Ba1 O2 . . 122.02(9) ?
    O11 Ba1 O2 . . 135.07(10) ?
    O31 Ba1 O2 . . 77.56(9) ?
    O32 Ba1 O2 3_565 . 69.71(9) ?
    O3 Ba1 O2 . . 81.97(14) ?
    O1 Ba1 O2 . . 67.39(9) ?
    O21 Ba1 O33 . 3_565 130.82(9) ?
    O11 Ba1 O33 . 3_565 80.63(9) ?
    O31 Ba1 O33 . 3_565 71.49(9) ?
    O32 Ba1 O33 3_565 3_565 52.88(9) ?
    O3 Ba1 O33 . 3_565 108.84(13) ?
    O1 Ba1 O33 . 3_565 143.07(9) ?
    O2 Ba1 O33 . 3_565 106.46(9) ?
    O21 Ba1 P3 . 3_565 140.25(8) ?
    O11 Ba1 P3 . 3_565 107.20(7) ?
    O31 Ba1 P3 . 3_565 85.04(7) ?
    O32 Ba1 P3 3_565 3_565 26.29(7) ?
    O3 Ba1 P3 . 3_565 87.84(11) ?
    O1 Ba1 P3 . 3_565 148.77(7) ?
    O2 Ba1 P3 . 3_565 87.85(7) ?
    O33 Ba1 P3 3_565 3_565 26.59(6) ?
    O21 Ba1 Cl1 . . 57.72(7) ?
    O11 Ba1 Cl1 . . 60.92(7) ?
    O31 Ba1 Cl1 . . 116.61(7) ?
    O32 Ba1 Cl1 3_565 . 99.36(7) ?
    O3 Ba1 Cl1 . . 82.99(13) ?
    O1 Ba1 Cl1 . . 122.53(7) ?
    O2 Ba1 Cl1 . . 164.01(7) ?
    O33 Ba1 Cl1 3_565 . 73.47(6) ?
    P3 Ba1 Cl1 3_565 . 86.18(3) ?
    O21 Ba1 Ba3 . 2 112.77(7) ?
    O11 Ba1 Ba3 . 2 44.48(6) ?
    O31 Ba1 Ba3 . 2 46.85(7) ?
    O32 Ba1 Ba3 3_565 2 90.87(7) ?
    O3 Ba1 Ba3 . 2 144.37(12) ?
    O1 Ba1 Ba3 . 2 108.77(7) ?
    O2 Ba1 Ba3 . 2 117.66(7) ?
    O33 Ba1 Ba3 3_565 2 39.55(6) ?
    P3 Ba1 Ba3 3_565 2 65.17(3) ?
    Cl1 Ba1 Ba3 . 2 72.88(2) ?
    O21 Ba1 Ba2 . . 83.82(7) ?
    O11 Ba1 Ba2 . . 38.99(7) ?
    O31 Ba1 Ba2 . . 40.22(6) ?
    O32 Ba1 Ba2 3_565 . 139.37(7) ?
    O3 Ba1 Ba2 . . 151.16(11) ?
    O1 Ba1 Ba2 . . 48.59(7) ?
    O2 Ba1 Ba2 . . 96.79(7) ?
    O33 Ba1 Ba2 3_565 . 99.19(6) ?
    P3 Ba1 Ba2 3_565 . 120.97(2) ?
    Cl1 Ba1 Ba2 . . 99.00(3) ?
    Ba3 Ba1 Ba2 2 . 60.830(9) ?
    O13 Ba2 O41 2_545 . 94.52(10) ?
    O13 Ba2 O11 2_545 . 94.78(9) ?
    O41 Ba2 O11 . . 117.32(10) ?
    O13 Ba2 O22 2_545 2 138.37(9) ?
    O41 Ba2 O22 . 2 127.03(10) ?
    O11 Ba2 O22 . 2 70.29(9) ?
    O13 Ba2 O5 2_545 . 78.83(13) ?
    O41 Ba2 O5 . . 78.70(13) ?
    O11 Ba2 O5 . . 163.40(13) ?
    O22 Ba2 O5 2 . 104.33(13) ?
    O13 Ba2 O31 2_545 . 129.57(9) ?
    O41 Ba2 O31 . . 66.41(10) ?
    O11 Ba2 O31 . . 60.45(9) ?
    O22 Ba2 O31 2 . 77.51(9) ?
    O5 Ba2 O31 . . 134.94(13) ?
    O13 Ba2 O4 2_545 . 66.96(9) ?
    O41 Ba2 O4 . . 142.71(10) ?
    O11 Ba2 O4 . . 97.00(9) ?
    O22 Ba2 O4 2 . 76.34(9) ?
    O5 Ba2 O4 . . 66.41(13) ?
    O31 Ba2 O4 . . 150.17(9) ?
    O13 Ba2 O1 2_545 . 66.54(9) ?
    O41 Ba2 O1 . . 55.34(10) ?
    O11 Ba2 O1 . . 72.84(9) ?
    O22 Ba2 O1 2 . 136.39(9) ?
    O5 Ba2 O1 . . 117.28(13) ?
    O31 Ba2 O1 . . 64.36(9) ?
    O4 Ba2 O1 . . 131.13(9) ?
    O13 Ba2 Cl4 2_545 . 146.04(7) ?
    O41 Ba2 Cl4 . . 59.40(7) ?
    O11 Ba2 Cl4 . . 115.85(7) ?
    O22 Ba2 Cl4 2 . 70.24(7) ?
    O5 Ba2 Cl4 . . 75.10(11) ?
    O31 Ba2 Cl4 . . 63.07(7) ?
    O4 Ba2 Cl4 . . 119.63(7) ?
    O1 Ba2 Cl4 . . 107.22(7) ?
    O13 Ba2 P2 2_545 2 126.58(7) ?
    O41 Ba2 P2 . 2 131.43(7) ?
    O11 Ba2 P2 . 2 86.98(7) ?
    O22 Ba2 P2 2 2 21.32(7) ?
    O5 Ba2 P2 . 2 84.73(11) ?
    O31 Ba2 P2 . 2 97.26(7) ?
    O4 Ba2 P2 . 2 59.87(7) ?
    O1 Ba2 P2 . 2 157.49(6) ?
    Cl4 Ba2 P2 . 2 72.30(3) ?
    O13 Ba2 P1 2_545 . 87.56(7) ?
    O41 Ba2 P1 . . 138.00(8) ?
    O11 Ba2 P1 . . 21.26(6) ?
    O22 Ba2 P1 2 . 64.28(7) ?
    O5 Ba2 P1 . . 142.17(11) ?
    O31 Ba2 P1 . . 80.13(7) ?
    O4 Ba2 P1 . . 75.77(7) ?
    O1 Ba2 P1 . . 88.09(6) ?
    Cl4 Ba2 P1 . . 126.26(3) ?
    P2 Ba2 P1 2 . 75.40(3) ?
    O13 Ba2 Ba3 2_545 2 136.75(7) ?
    O41 Ba2 Ba3 . 2 109.71(7) ?
    O11 Ba2 Ba3 . 2 42.45(6) ?
    O22 Ba2 Ba3 2 2 38.29(7) ?
    O5 Ba2 Ba3 . 2 139.53(11) ?
    O31 Ba2 Ba3 . 2 44.87(6) ?
    O4 Ba2 Ba3 . 2 105.41(7) ?
    O1 Ba2 Ba3 . 2 98.12(6) ?
    Cl4 Ba2 Ba3 . 2 76.17(3) ?
    P2 Ba2 Ba3 2 2 59.57(2) ?
    P1 Ba2 Ba3 . 2 50.434(19) ?
    O12 Ba3 O33 . 4_666 142.50(10) ?
    O12 Ba3 O22 . . 73.83(10) ?
    O33 Ba3 O22 4_666 . 143.63(10) ?
    O12 Ba3 O32 . 2_545 103.89(10) ?
    O33 Ba3 O32 4_666 2_545 83.02(10) ?
    O22 Ba3 O32 . 2_545 85.59(10) ?
    O12 Ba3 O13 . 2_545 87.30(10) ?
    O33 Ba3 O13 4_666 2_545 100.42(10) ?
    O22 Ba3 O13 . 2_545 78.22(10) ?
    O32 Ba3 O13 2_545 2_545 156.99(9) ?
    O12 Ba3 O4 . . 65.25(10) ?
    O33 Ba3 O4 4_666 . 84.31(10) ?
    O22 Ba3 O4 . . 125.73(10) ?
    O32 Ba3 O4 2_545 . 136.76(10) ?
    O13 Ba3 O4 2_545 . 66.16(9) ?
    O12 Ba3 O2 . 4_666 78.84(9) ?
    O33 Ba3 O2 4_666 4_666 69.56(10) ?
    O22 Ba3 O2 . 4_666 136.02(10) ?
    O32 Ba3 O2 2_545 4_666 68.26(9) ?
    O13 Ba3 O2 2_545 4_666 134.39(9) ?
    O4 Ba3 O2 . 4_666 68.57(9) ?
    O12 Ba3 O11 . 2_545 128.66(9) ?
    O33 Ba3 O11 4_666 2_545 81.34(9) ?
    O22 Ba3 O11 . 2_545 69.48(9) ?
    O32 Ba3 O11 2_545 2_545 107.67(9) ?
    O13 Ba3 O11 2_545 2_545 51.28(8) ?
    O4 Ba3 O11 . 2_545 110.98(9) ?
    O2 Ba3 O11 4_666 2_545 150.86(9) ?
    O12 Ba3 O31 . 2_545 141.96(10) ?
    O33 Ba3 O31 4_666 2_545 70.29(9) ?
    O22 Ba3 O31 . 2_545 75.62(9) ?
    O32 Ba3 O31 2_545 2_545 51.39(9) ?
    O13 Ba3 O31 2_545 2_545 108.04(8) ?
    O4 Ba3 O31 . 2_545 152.77(9) ?
    O2 Ba3 O31 4_666 2_545 109.46(9) ?
    O11 Ba3 O31 2_545 2_545 56.81(8) ?
    O12 Ba3 P3 . 2_545 127.40(8) ?
    O33 Ba3 P3 4_666 2_545 70.88(7) ?
    O22 Ba3 P3 . 2_545 84.18(8) ?
    O32 Ba3 P3 2_545 2_545 25.79(7) ?
    O13 Ba3 P3 2_545 2_545 134.40(6) ?
    O4 Ba3 P3 . 2_545 149.49(7) ?
    O2 Ba3 P3 4_666 2_545 85.88(7) ?
    O11 Ba3 P3 2_545 2_545 83.18(6) ?
    O31 Ba3 P3 2_545 2_545 26.37(6) ?
    O12 Ba3 P1 . 2_545 106.96(8) ?
    O33 Ba3 P1 4_666 2_545 93.54(7) ?
    O22 Ba3 P1 . 2_545 69.45(8) ?
    O32 Ba3 P1 2_545 2_545 132.24(7) ?
    O13 Ba3 P1 2_545 2_545 25.58(6) ?
    O4 Ba3 P1 . 2_545 89.64(7) ?
    O2 Ba3 P1 4_666 2_545 153.10(7) ?
    O11 Ba3 P1 2_545 2_545 25.97(6) ?
    O31 Ba3 P1 2_545 2_545 82.52(6) ?
    P3 Ba3 P1 2_545 2_545 108.85(3) ?
    O12 Ba3 Ba1 . 2_545 169.06(7) ?
    O33 Ba3 Ba1 4_666 2_545 43.88(7) ?
    O22 Ba3 Ba1 . 2_545 100.82(7) ?
    O32 Ba3 Ba1 2_545 2_545 84.93(6) ?
    O13 Ba3 Ba1 2_545 2_545 82.21(6) ?
    O4 Ba3 Ba1 . 2_545 112.67(7) ?
    O2 Ba3 Ba1 4_666 2_545 110.85(7) ?
    O11 Ba3 Ba1 2_545 2_545 40.92(6) ?
    O31 Ba3 Ba1 2_545 2_545 41.10(6) ?
    P3 Ba3 Ba1 2_545 2_545 60.20(2) ?
    P1 Ba3 Ba1 2_545 2_545 62.10(3) ?
    C1 Cl1 Ba1 . . 88.88(14) ?
    C2 Cl4 Ba2 . . 92.48(14) ?
    O13 P1 O12 . . 114.18(18) no
    O13 P1 O11 . . 111.59(18) no
    O12 P1 O11 . . 112.78(19) no
    O13 P1 C1 . . 107.67(19) ?
    O12 P1 C1 . . 105.48(19) ?
    O11 P1 C1 . . 104.31(19) ?
    O13 P1 Ba3 . 2 55.45(12) ?
    O12 P1 Ba3 . 2 126.81(14) ?
    O11 P1 Ba3 . 2 56.96(12) ?
    C1 P1 Ba3 . 2 127.68(14) ?
    O13 P1 Ba2 . . 120.52(13) ?
    O12 P1 Ba2 . . 73.09(14) ?
    C1 P1 Ba2 . . 127.85(14) ?
    Ba3 P1 Ba2 2 . 73.07(3) ?
    O21 P2 O22 . . 118.1(2) no
    O21 P2 O23 . . 110.67(19) no
    O22 P2 O23 . . 105.59(19) no
    O21 P2 C1 . . 107.82(19) no
    O22 P2 C1 . . 108.39(19) no
    O23 P2 C1 . . 105.6(2) ?
    O21 P2 Ba2 . 2_545 101.61(13) ?
    O23 P2 Ba2 . 2_545 76.20(14) ?
    C1 P2 Ba2 . 2_545 147.25(14) ?
    O33 P3 O31 . . 115.68(18) no
    O33 P3 O32 . . 111.28(18) no
    O31 P3 O32 . . 111.99(18) no
    O33 P3 C2 . . 106.47(19) ?
    O31 P3 C2 . . 102.37(19) ?
    O32 P3 C2 . . 108.3(2) ?
    O33 P3 Ba1 . 3_565 58.63(12) ?
    O31 P3 Ba1 . 3_565 135.42(13) ?
    O32 P3 Ba1 . 3_565 52.65(12) ?
    C2 P3 Ba1 . 3_565 121.98(14) ?
    O33 P3 Ba3 . 2 120.80(13) ?
    O31 P3 Ba3 . 2 61.93(12) ?
    O32 P3 Ba3 . 2 52.43(12) ?
    C2 P3 Ba3 . 2 132.55(14) ?
    Ba1 P3 Ba3 3_565 2 82.96(3) ?
    O41 P4 O42 . . 118.0(2) no
    O41 P4 O43 . . 107.5(2) no
    O42 P4 O43 . . 110.5(2) no
    O41 P4 C2 . . 107.39(19) ?
    O42 P4 C2 . . 108.5(2) ?
    O43 P4 C2 . . 104.1(2) ?
    Ba1 O1 Ba2 . . 90.49(9) ?
    Ba1 O1 H1A . . 115.8 ?
    Ba2 O1 H1A . . 74.1 ?
    Ba1 O1 H1B . . 133.7 ?
    Ba2 O1 H1B . . 93.0 ?
    H1A O1 H1B . . 109.5 ?
    Ba1 O2 Ba3 . 4_565 103.19(10) ?
    Ba1 O2 H2B . . 110.6 ?
    Ba3 O2 H2B 4_565 . 102.4 ?
    Ba1 O2 H2A . . 121.4 ?
    Ba3 O2 H2A 4_565 . 107.0 ?
    H2B O2 H2A . . 110.2 ?
    Ba1 O3 H3A . . 103.5 ?
    Ba1 O3 H3B . . 106.8 ?
    H3A O3 H3B . . 109.9 ?
    Ba3 O4 Ba2 . . 95.37(10) ?
    Ba3 O4 H4A . . 120.7 ?
    Ba2 O4 H4A . . 97.3 ?
    Ba3 O4 H4B . . 105.8 ?
    Ba2 O4 H4B . . 134.3 ?
    H4A O4 H4B . . 105.2 ?
    C3 O5 Ba2 . . 150.9(5) ?
    P1 O11 Ba1 . . 135.99(18) ?
    P1 O11 Ba2 . . 117.26(17) ?
    Ba1 O11 Ba2 . . 102.95(10) ?
    P1 O11 Ba3 . 2 97.07(14) ?
    Ba1 O11 Ba3 . 2 94.60(9) ?
    Ba2 O11 Ba3 . 2 97.47(10) ?
    P1 O12 Ba3 . . 140.63(18) ?
    P1 O13 Ba2 . 2 150.39(18) ?
    P1 O13 Ba3 . 2 98.97(15) ?
    Ba2 O13 Ba3 2 2 105.39(10) ?
    P2 O21 Ba1 . . 135.20(18) ?
    P2 O22 Ba3 . . 141.88(18) ?
    P2 O22 Ba2 . 2_545 115.89(16) ?
    Ba3 O22 Ba2 . 2_545 101.99(10) ?
    C21 O23 P2 . . 122.9(3) ?
    P3 O31 Ba1 . . 127.46(17) ?
    P3 O31 Ba2 . . 130.57(17) ?
    Ba1 O31 Ba2 . . 101.41(10) ?
    P3 O31 Ba3 . 2 91.70(14) ?
    Ba1 O31 Ba3 . 2 92.04(9) ?
    Ba2 O31 Ba3 . 2 93.74(9) ?
    P3 O32 Ba1 . 3_565 101.06(15) ?
    P3 O32 Ba3 . 2 101.78(15) ?
    Ba1 O32 Ba3 3_565 2 109.76(11) ?
    P3 O33 Ba3 . 4_565 157.96(19) ?
    P3 O33 Ba1 . 3_565 94.78(14) ?
    Ba3 O33 Ba1 4_565 3_565 96.57(10) ?
    P4 O41 Ba2 . . 134.21(18) ?
    C41 O43 P4 . . 122.2(3) ?
    Cl2 C1 Cl1 . . 108.8(2) n
    Cl2 C1 P2 . . 109.4(2) ?
    Cl1 C1 P2 . . 106.9(2) ?
    Cl2 C1 P1 . . 108.6(2) ?
    Cl1 C1 P1 . . 107.0(2) ?
    P2 C1 P1 . . 116.0(2) n
    Cl3 C2 Cl4 . . 108.0(2) n
    Cl3 C2 P4 . . 109.8(2) ?
    Cl4 C2 P4 . . 108.0(2) ?
    Cl3 C2 P3 . . 109.3(2) ?
    Cl4 C2 P3 . . 107.8(2) ?
    P4 C2 P3 . . 113.7(2) n
    O5 C3 C5 . . 121.1(7) ?
    O5 C3 C4 . . 121.1(7) ?
    C5 C3 C4 . . 117.8(7) ?
    C3 C4 H4E . . 109.5 ?
    C3 C4 H4F . . 109.5 ?
    H4E C4 H4F . . 109.5 ?
    C3 C4 H4D . . 109.5 ?
    H4E C4 H4D . . 109.5 ?
    H4F C4 H4D . . 109.5 ?
    C3 C5 H5A . . 109.5 ?
    C3 C5 H5B . . 109.5 ?
    H5A C5 H5B . . 109.5 ?
    C3 C5 H5C . . 109.5 ?
    H5A C5 H5C . . 109.5 ?
    H5B C5 H5C . . 109.5 ?
    O43 C41 C42 . . 110.0(5) ?
    O43 C41 H41A . . 109.7 ?
    C42 C41 H41A . . 109.7 ?
    O43 C41 H41B . . 109.7 ?
    C42 C41 H41B . . 109.7 ?
    H41A C41 H41B . . 108.2 ?
    C41 C42 H42A . . 109.5 ?
    C41 C42 H42C . . 109.5 ?
    H42A C42 H42C . . 109.5 ?
    C41 C42 H42B . . 109.5 ?
    H42A C42 H42B . . 109.5 ?
    H42C C42 H42B . . 109.5 ?
    C22 C21 O23 . . 110.7(6) ?
    C22 C21 H21B . . 109.5 ?
    O23 C21 H21B . . 109.5 ?
    C22 C21 H21A . . 109.5 ?
    O23 C21 H21A . . 109.5 ?
    H21B C21 H21A . . 108.1 ?
    C21 C22 H22B . . 109.5 ?
    C21 C22 H22A . . 109.5 ?
    H22B C22 H22A . . 109.5 ?
    C21 C22 H22C . . 109.5 ?
    H22B C22 H22C . . 109.5 ?
    H22A C22 H22C . . 109.5 ?
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
    O1 H1A O41 . 0.86 2.02 2.798(5) 150
    O1 H1B O12 2_545 0.85 1.85 2.697(4) 173
    O2 H2B O42 . 0.83 1.99 2.813(5) 172
    O2 H2A O1 3 0.84 2.07 2.886(5) 163
    O3 H3A O42 3 0.85 2.11 2.796(6) 137
    O3 H3B O32 3_565 0.85 2.58 3.034(6) 114
    O4 H4A O21 2 0.85 1.96 2.806(5) 170
    O4 H4B O42 4_666 0.85 2.28 2.957(5) 137
data_global
_journal_date_recd_electronic     2009-02-23
_journal_date_accepted     2009-03-19
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2009
_journal_volume     65
_journal_issue      4
_journal_page_first     m168
_journal_page_last     m170
_journal_paper_category     FM
_journal_coeditor_code     LN3125
_publ_contact_author_name     'Jonna Jokiniemi'
_publ_contact_author_address
;
Department of Chemistry
University of Joensuu
PO Box 111
FI-80101 Joensuu
Finland
;
_publ_contact_author_email     Jonna.Jokiniemi@joensuu.fi
_publ_contact_author_fax      358132513390
_publ_contact_author_phone      358132513386
_publ_section_title
;
Poly[acetonetetraaqua[μ₆-ethyl (dichloromethylene)diphosphonato][μ₅-ethyl
(dichloromethylene)diphosphonato]tribarium(II)]
;
loop_
    _publ_author_name
    _publ_author_address
    'Jokiniemi, Jonna'
;
Department of Chemistry
University of Joensuu
PO Box 111
FI-80101 Joensuu
Finland
;
    'Peräniemi, Sirpa'
;
Laboratory of Chemistry
Department of Biosciences
University of Kuopio
PO Box 1627
FI-70211 Kuopio
Finland
;
    'Vepsäläinen, Jouko'
;
Laboratory of Chemistry
Department of Biosciences
University of Kuopio
PO Box 1627
FI-70211 Kuopio
Finland
;
    'Ahlgrén, Markku'
;
Department of Chemistry
University of Joensuu
PO Box 111
FI-80101 Joensuu
Finland
;
