##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, 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 2.1.    #
#                                                                            #
# 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                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Bis(1,6-hexanediaminium) cyclotetraphosphate dihydrate
;
_chemical_name_common     'C12 H36 N4 O12 P4 , 2H2O'
_chemical_formula_moiety     '2C6 H18 N2 2+ , O12 P4 4- , 2H2 O'
_chemical_formula_sum     'C12 H40 N4 O14 P4'
_chemical_formula_weight     588.36
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_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     9.676(3)
_cell_length_b     19.118(6)
_cell_length_c     13.882(3)
_cell_angle_alpha     90.00
_cell_angle_beta     95.90(2)
_cell_angle_gamma     90.00
_cell_volume     2554.2(13)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     10
_cell_measurement_theta_max     15
_cell_measurement_temperature     546(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.530
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1248
_exptl_absorpt_coefficient_mu     0.366
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(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     'Enraf--Nonius CAD-4'
_diffrn_measurement_method     ω/2θ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5890
_diffrn_reflns_av_R_equivalents     0.0150
_diffrn_reflns_av_sigmaI/netI     0.0248
_diffrn_reflns_theta_min     2.13
_diffrn_reflns_theta_max     26.97
_diffrn_reflns_theta_full     26.97
_diffrn_measured_fraction_theta_max     0.970
_diffrn_measured_fraction_theta_full     1.0
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     24
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     17
_diffrn_standards_number     2
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     60
_diffrn_standards_decay_%     1.2
_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 >
2sigma(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     5566
_reflns_number_gt     4554
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0492
_refine_ls_R_factor_gt     0.0362
_refine_ls_wR_factor_gt     0.0946
_refine_ls_wR_factor_ref     0.1021
_refine_ls_goodness_of_fit_ref     1.051
_refine_ls_restrained_S_all     1.051
_refine_ls_number_reflns     5566
_refine_ls_number_parameters     457
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0485P)²+2.0372P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.589
_refine_diff_density_min     -0.384
_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
    'P' 'P' 0.1023 0.0942
                         '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'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    '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'
_computing_data_collection
                'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_cell_refinement     'CAD-4 EXPRESS'
_computing_data_reduction     'MolEN (Fair, 1990)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics
                   'ATOMS for Windows (Dowty, 1995) and ORTEPII (Johnson, 1976)'
_computing_publication_material     'SHELXL97'
loop_
    _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
    _atom_site_type_symbol
    P1 0.37604(5) 0.22109(3) 0.17914(4) 0.02037(12) Uani d . 1 . . P
    P2 0.26907(5) 0.08844(3) 0.09225(4) 0.01963(12) Uani d . 1 . . P
    P3 -0.02008(5) 0.13349(3) 0.11070(4) 0.02056(12) Uani d . 1 . . P
    P4 0.08477(5) 0.27245(3) 0.17212(4) 0.02275(13) Uani d . 1 . . P
    O11 0.48286(16) 0.23765(9) 0.11336(12) 0.0320(3) Uani d . 1 . . O
    O21 0.40309(15) 0.24133(8) 0.28307(10) 0.0274(3) Uani d . 1 . . O
    O12 0.27136(15) 0.12247(8) -0.00390(10) 0.0267(3) Uani d . 1 . . O
    O22 0.32860(16) 0.01734(7) 0.10873(12) 0.0300(3) Uani d . 1 . . O
    O13 -0.13558(16) 0.09450(9) 0.14686(12) 0.0348(4) Uani d . 1 . . O
    O23 -0.03507(15) 0.16307(8) 0.01089(10) 0.0252(3) Uani d . 1 . . O
    O14 -0.00051(18) 0.30751(8) 0.09092(12) 0.0366(4) Uani d . 1 . . O
    O24 0.10670(17) 0.30707(8) 0.26836(11) 0.0323(4) Uani d . 1 . . O
    OL12 0.34189(16) 0.13870(7) 0.17637(10) 0.0266(3) Uani d . 1 . . O
    OL14 0.23270(15) 0.25563(7) 0.13208(10) 0.0237(3) Uani d . 1 . . O
    OL23 0.11458(15) 0.08340(7) 0.12375(11) 0.0253(3) Uani d . 1 . . O
    OL34 0.02556(15) 0.19512(8) 0.18858(10) 0.0265(3) Uani d . 1 . . O
    N1 0.2364(2) 0.73036(10) 0.04833(15) 0.0276(4) Uani d . 1 . . N
    N2 0.3424(2) 0.40175(11) 0.34598(15) 0.0287(4) Uani d . 1 . . N
    N3 0.9509(2) 0.42017(11) 0.36055(15) 0.0293(4) Uani d . 1 . . N
    N4 0.8492(2) 0.75284(11) 0.08496(16) 0.0318(4) Uani d . 1 . . N
    C11 0.3395(2) 0.67269(12) 0.06278(18) 0.0307(5) Uani d . 1 . . C
    C21 0.2720(3) 0.60639(13) 0.0922(2) 0.0355(5) Uani d . 1 . . C
    C31 0.3776(3) 0.54779(12) 0.11740(19) 0.0360(5) Uani d . 1 . . C
    C41 0.3089(3) 0.48172(14) 0.1505(2) 0.0393(6) Uani d . 1 . . C
    C51 0.4115(3) 0.42320(14) 0.18039(19) 0.0410(6) Uani d . 1 . . C
    C61 0.4597(3) 0.41940(13) 0.28756(18) 0.0338(5) Uani d . 1 . . C
    C12 0.8576(3) 0.46014(15) 0.2882(2) 0.0372(5) Uani d . 1 . . C
    C22 0.9334(3) 0.47839(15) 0.2014(2) 0.0412(6) Uani d . 1 . . C
    C32 0.8463(4) 0.52106(17) 0.1251(2) 0.0526(7) Uani d . 1 . . C
    C42 0.8298(3) 0.59833(15) 0.1530(2) 0.0464(6) Uani d . 1 . . C
    C52 0.7363(3) 0.63724(17) 0.0772(2) 0.0524(7) Uani d D 1 . . C
    C62 0.7192(3) 0.71329(15) 0.0966(2) 0.0421(6) Uani d . 1 . . C
    OW1 0.2171(2) 0.18866(15) 0.69922(18) 0.0721(7) Uani d . 1 . . O
    OW2 0.6355(2) 0.14395(11) 0.01614(14) 0.0382(4) Uani d . 1 . . O
    H1W1 0.1483 0.2182 0.6661 0.050 Uiso d . 1 . . H
    H2W1 0.3020 0.1847 0.6655 0.050 Uiso d . 1 . . H
    H1W2 0.576(4) 0.1651(19) 0.052(3) 0.066(10) Uiso d . 1 . . H
    H2W2 0.688(4) 0.1238(19) 0.057(3) 0.059(10) Uiso d . 1 . . H
    H1N1 0.200(3) 0.7365(13) 0.104(2) 0.032(7) Uiso d . 1 . . H
    H2N1 0.279(3) 0.7694(16) 0.033(2) 0.043(8) Uiso d . 1 . . H
    H3N1 0.166(3) 0.7192(14) 0.005(2) 0.037(7) Uiso d . 1 . . H
    H1N2 0.375(3) 0.3858(16) 0.400(2) 0.048(8) Uiso d . 1 . . H
    H2N2 0.295(3) 0.4378(16) 0.361(2) 0.041(8) Uiso d . 1 . . H
    H3N2 0.285(3) 0.3680(16) 0.317(2) 0.044(8) Uiso d . 1 . . H
    H1N3 0.906(3) 0.4072(15) 0.408(2) 0.047(8) Uiso d . 1 . . H
    H2N3 0.987(3) 0.3815(16) 0.333(2) 0.041(8) Uiso d . 1 . . H
    H3N3 1.021(3) 0.4500(18) 0.388(2) 0.055(9) Uiso d . 1 . . H
    H1N4 0.911(3) 0.7501(16) 0.136(2) 0.043(8) Uiso d . 1 . . H
    H2N4 0.896(4) 0.7347(18) 0.032(3) 0.061(10) Uiso d . 1 . . H
    H3N4 0.831(3) 0.7952(19) 0.075(2) 0.055(9) Uiso d . 1 . . H
    H111 0.381(3) 0.6662(15) 0.007(2) 0.043(8) Uiso d . 1 . . H
    H211 0.416(3) 0.6881(15) 0.111(2) 0.045(8) Uiso d . 1 . . H
    H121 0.203(3) 0.5915(13) 0.0431(19) 0.028(6) Uiso d . 1 . . H
    H221 0.220(3) 0.6151(16) 0.149(2) 0.055(9) Uiso d . 1 . . H
    H131 0.422(3) 0.5356(14) 0.056(2) 0.038(7) Uiso d . 1 . . H
    H231 0.452(3) 0.5610(17) 0.173(2) 0.055(9) Uiso d . 1 . . H
    H141 0.265(3) 0.4969(18) 0.210(3) 0.065(10) Uiso d . 1 . . H
    H241 0.238(3) 0.4669(17) 0.094(2) 0.059(9) Uiso d . 1 . . H
    H151 0.497(3) 0.4291(16) 0.146(2) 0.053(9) Uiso d . 1 . . H
    H251 0.366(3) 0.3770(18) 0.161(2) 0.063(10) Uiso d . 1 . . H
    H161 0.532(3) 0.3839(16) 0.302(2) 0.044(8) Uiso d . 1 . . H
    H261 0.501(3) 0.4627(17) 0.311(2) 0.052(9) Uiso d . 1 . . H
    H112 0.826(3) 0.5011(17) 0.321(2) 0.055(9) Uiso d . 1 . . H
    H212 0.782(3) 0.4334(15) 0.272(2) 0.042(8) Uiso d . 1 . . H
    H122 1.018(4) 0.5090(19) 0.224(2) 0.068(10) Uiso d . 1 . . H
    H222 0.959(4) 0.431(2) 0.169(3) 0.079(12) Uiso d . 1 . . H
    H132 0.890(4) 0.512(2) 0.060(3) 0.093(13) Uiso d . 1 . . H
    H232 0.758(4) 0.4961(18) 0.119(2) 0.065(10) Uiso d . 1 . . H
    H142 0.922(3) 0.6219(17) 0.164(2) 0.055(9) Uiso d . 1 . . H
    H242 0.782(4) 0.601(2) 0.214(3) 0.094(14) Uiso d . 1 . . H
    H152 0.780(3) 0.6342(17) 0.0211(14) 0.050 Uiso d D 1 . . H
    H252 0.6495(17) 0.6170(15) 0.068(2) 0.050 Uiso d D 1 . . H
    H162 0.698(3) 0.7191(16) 0.161(2) 0.052(9) Uiso d . 1 . . H
    H262 0.645(3) 0.7338(16) 0.046(2) 0.054(9) Uiso d . 1 . . H
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes) are
estimated using the full covariance matrix.  The cell esds are taken into
account individually in the estimation of esds in distances, angles  and
torsion angles; correlations between esds in cell parameters are only used
when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds 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
    P1 O11 . 1.482(2) y
    P1 O21 . 1.491(2) y
    P1 OL12 . 1.609(2) y
    P1 OL14 . 1.613(2) y
    P2 O22 . 1.485(2) y
    P2 O12 . 1.487(2) y
    P2 OL23 . 1.603(2) y
    P2 OL12 . 1.617(2) y
    P3 O13 . 1.474(2) y
    P3 O23 . 1.490(2) y
    P3 OL23 . 1.612(2) y
    P3 OL34 . 1.629(2) y
    P4 O24 . 1.487(2) y
    P4 O14 . 1.486(2) y
    P4 OL34 . 1.610(2) y
    P4 OL14 . 1.620(2) y
    N1 C11 . 1.487(3) y
    N1 H1N1 . 0.89(3) ?
    N1 H2N1 . 0.89(3) ?
    N1 H3N1 . 0.89(3) ?
    N2 C61 . 1.499(3) y
    N2 H1N2 . 0.84(3) ?
    N2 H2N2 . 0.86(3) ?
    N2 H3N2 . 0.92(3) ?
    N3 C12 . 1.491(3) y
    N3 H1N3 . 0.87(3) ?
    N3 H2N3 . 0.91(3) ?
    N3 H3N3 . 0.94(3) ?
    N4 C62 . 1.491(3) y
    N4 H1N4 . 0.88(3) ?
    N4 H2N4 . 0.97(4) ?
    N4 H3N4 . 0.84(4) ?
    C11 C21 . 1.501(3) y
    C11 H111 . 0.92(3) ?
    C11 H211 . 0.99(3) ?
    C21 C31 . 1.532(3) y
    C21 H121 . 0.94(3) ?
    C21 H221 . 1.00(3) ?
    C31 C41 . 1.520(4) y
    C31 H131 . 1.03(3) ?
    C31 H231 . 1.03(3) ?
    C41 C51 . 1.524(4) y
    C41 H141 . 1.01(3) ?
    C41 H241 . 1.03(3) ?
    C51 C61 . 1.514(4) y
    C51 H151 . 1.00(3) ?
    C51 H251 . 1.01(3) ?
    C61 H161 . 0.98(3) ?
    C61 H261 . 0.96(3) ?
    C12 C22 . 1.514(4) y
    C12 H112 . 0.97(3) ?
    C12 H212 . 0.90(3) ?
    C22 C32 . 1.521(4) y
    C22 H122 . 1.03(4) ?
    C22 H222 . 1.04(4) ?
    C32 C42 . 1.540(4) y
    C32 H132 . 1.05(4) ?
    C32 H232 . 0.97(4) ?
    C42 C52 . 1.511(4) y
    C42 H142 . 1.00(3) ?
    C42 H242 . 1.01(4) ?
    C52 C62 . 1.491(4) y
    C52 H152 . 0.920(10)
                       ?
    C52 H252 . 0.920(10)
                       ?
    C62 H162 . 0.94(3) ?
    C62 H262 . 1.03(3) ?
    OW1 H1W1 . 0.95 ?
    OW1 H2W1 . 0.99 ?
    OW2 H1W2 . 0.89(4) ?
    OW2 H2W2 . 0.81(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
    O11 P1 O21 . . 118.48(9) y
    O11 P1 OL12 . . 110.42(9) y
    O21 P1 OL12 . . 107.00(8) y
    O11 P1 OL14 . . 106.75(9) y
    O21 P1 OL14 . . 110.11(8) y
    OL12 P1 OL14 . . 103.02(8) y
    O22 P2 O12 . . 119.84(9) y
    O22 P2 OL23 . . 105.12(8) y
    O12 P2 OL23 . . 111.81(8) y
    O22 P2 OL12 . . 107.42(9) y
    O12 P2 OL12 . . 110.03(9) y
    OL23 P2 OL12 . . 100.84(8) y
    O13 P3 O23 . . 120.27(9) y
    O13 P3 OL23 . . 107.08(9) y
    O23 P3 OL23 . . 109.28(8) y
    O13 P3 OL34 . . 107.65(9) y
    O23 P3 OL34 . . 109.67(8) y
    OL23 P3 OL34 . . 101.20(8) y
    O24 P4 O14 . . 119.90(10)
                            y
    O24 P4 OL34 . . 107.53(9) y
    O14 P4 OL34 . . 110.11(9) y
    O24 P4 OL14 . . 110.32(9) y
    O14 P4 OL14 . . 105.69(9) y
    OL34 P4 OL14 . . 101.90(8) y
    P1 OL12 P2 . . 132.20(10)
                            ?
    P1 OL14 P4 . . 134.09(9) ?
    P2 OL23 P3 . . 134.40(10)
                            ?
    P4 OL34 P3 . . 130.20(10)
                            ?
    C11 N1 H1N1 . . 108(2) ?
    C11 N1 H2N1 . . 109(2) ?
    H1N1 N1 H2N1 . . 109(2) ?
    C11 N1 H3N1 . . 112(2) ?
    H1N1 N1 H3N1 . . 106(2) ?
    H2N1 N1 H3N1 . . 113(3) ?
    C61 N2 H1N2 . . 109(2) ?
    C61 N2 H2N2 . . 113(2) ?
    H1N2 N2 H2N2 . . 104(3) ?
    C61 N2 H3N2 . . 112(2) ?
    H1N2 N2 H3N2 . . 107(3) ?
    H2N2 N2 H3N2 . . 111(3) ?
    C12 N3 H1N3 . . 110(2) ?
    C12 N3 H2N3 . . 111(2) ?
    H1N3 N3 H2N3 . . 109(3) ?
    C12 N3 H3N3 . . 109(2) ?
    H1N3 N3 H3N3 . . 105(3) ?
    H2N3 N3 H3N3 . . 112(3) ?
    C62 N4 H1N4 . . 113(2) ?
    C62 N4 H2N4 . . 112(2) ?
    H1N4 N4 H2N4 . . 105(3) ?
    C62 N4 H3N4 . . 110(2) ?
    H1N4 N4 H3N4 . . 108(3) ?
    H2N4 N4 H3N4 . . 109(3) ?
    N1 C11 C21 . . 111.0(2) y
    N1 C11 H111 . . 109(2) ?
    C21 C11 H111 . . 111(2) ?
    N1 C11 H211 . . 109(2) ?
    C21 C11 H211 . . 113(2) ?
    H111 C11 H211 . . 105(2) ?
    C11 C21 C31 . . 112.4(2) y
    C11 C21 H121 . . 111(2) ?
    C31 C21 H121 . . 110(2) ?
    C11 C21 H221 . . 110(2) ?
    C31 C21 H221 . . 109(2) ?
    H121 C21 H221 . . 104(2) ?
    C41 C31 C21 . . 112.0(2) y
    C41 C31 H131 . . 107(2) ?
    C21 C31 H131 . . 108(2) ?
    C41 C31 H231 . . 106(2) ?
    C21 C31 H231 . . 113(2) ?
    H131 C31 H231 . . 111(2) ?
    C31 C41 C51 . . 113.6(2) y
    C31 C41 H141 . . 104(2) ?
    C51 C41 H141 . . 108(2) ?
    C31 C41 H241 . . 106(2) ?
    C51 C41 H241 . . 112(2) ?
    H141 C41 H241 . . 114(3) ?
    C61 C51 C41 . . 115.4(2) y
    C61 C51 H151 . . 107(2) ?
    C41 C51 H151 . . 109(2) ?
    C61 C51 H251 . . 107(2) ?
    C41 C51 H251 . . 108(2) ?
    H151 C51 H251 . . 109(3) ?
    N2 C61 C51 . . 111.6(2) y
    N2 C61 H161 . . 107(2) ?
    C51 C61 H161 . . 112(2) ?
    N2 C61 H261 . . 109(2) ?
    C51 C61 H261 . . 111(2) ?
    H161 C61 H261 . . 105(2) ?
    N3 C12 C22 . . 110.2(2) y
    N3 C12 H112 . . 107(2) ?
    C22 C12 H112 . . 113(2) ?
    N3 C12 H212 . . 107(2) ?
    C22 C12 H212 . . 112(2) ?
    H112 C12 H212 . . 107(3) ?
    C12 C22 C32 . . 113.5(3) y
    C12 C22 H122 . . 109(2) ?
    C32 C22 H122 . . 106(2) ?
    C12 C22 H222 . . 107(2) ?
    C32 C22 H222 . . 108(2) ?
    H122 C22 H222 . . 114(3) ?
    C22 C32 C42 . . 113.8(3) y
    C22 C32 H132 . . 106(2) ?
    C42 C32 H132 . . 116(2) ?
    C22 C32 H232 . . 102(2) ?
    C42 C32 H232 . . 112(2) ?
    H132 C32 H232 . . 106(3) ?
    C52 C42 C32 . . 111.5(3) y
    C52 C42 H142 . . 110(2) ?
    C32 C42 H142 . . 111(2) ?
    C52 C42 H242 . . 105(2) ?
    C32 C42 H242 . . 109(2) ?
    H142 C42 H242 . . 109(3) ?
    C62 C52 C42 . . 115.1(3) y
    C62 C52 H152 . . 106(2) ?
    C42 C52 H152 . . 105(2) ?
    C62 C52 H252 . . 108(2) ?
    C42 C52 H252 . . 111(2) ?
    H152 C52 H252 . . 110(3) ?
    C52 C62 N4 . . 111.4(2) y
    C52 C62 H162 . . 109(2) ?
    N4 C62 H162 . . 108(2) ?
    C52 C62 H262 . . 109(2) ?
    N4 C62 H262 . . 106(2) ?
    H162 C62 H262 . . 113(3) ?
    H1W1 OW1 H2W1 . . 113 ?
    H1W2 OW2 H2W2 . . 102(3) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O11 P1 OL12 P2 . . . . -66.84(16) ?
    O21 P1 OL12 P2 . . . . 162.93(13) ?
    OL14 P1 OL12 P2 . . . . 46.84(15) ?
    O22 P2 OL12 P1 . . . . 150.65(13) ?
    O12 P2 OL12 P1 . . . . 18.62(16) ?
    OL23 P2 OL12 P1 . . . . -99.57(14) ?
    O11 P1 OL14 P4 . . . . -165.27(13) ?
    O21 P1 OL14 P4 . . . . -35.45(16) ?
    OL12 P1 OL14 P4 . . . . 78.39(14) ?
    O24 P4 OL14 P1 . . . . 46.85(16) ?
    O14 P4 OL14 P1 . . . . 177.79(12) ?
    OL34 P4 OL14 P1 . . . . -67.12(14) ?
    O22 P2 OL23 P3 . . . . -167.97(13) ?
    O12 P2 OL23 P3 . . . . -36.42(17) ?
    OL12 P2 OL23 P3 . . . . 80.47(15) ?
    O13 P3 OL23 P2 . . . . 173.55(13) ?
    O23 P3 OL23 P2 . . . . 41.79(16) ?
    OL34 P3 OL23 P2 . . . . -73.86(15) ?
    O24 P4 OL34 P3 . . . . 178.97(12) ?
    O14 P4 OL34 P3 . . . . 46.79(16) ?
    OL14 P4 OL34 P3 . . . . -65.01(13) ?
    O13 P3 OL34 P4 . . . . -147.01(12) ?
    O23 P3 OL34 P4 . . . . -14.52(15) ?
    OL23 P3 OL34 P4 . . . . 100.83(13) ?
    N1 C11 C21 C31 . . . . -174.3(2) ?
    C11 C21 C31 C41 . . . . 178.0(2) ?
    C21 C31 C41 C51 . . . . -177.5(2) ?
    C31 C41 C51 C61 . . . . 94.5(3) ?
    C41 C51 C61 N2 . . . . 65.1(3) ?
    N3 C12 C22 C32 . . . . -178.5(2) ?
    C12 C22 C32 C42 . . . . 75.4(4) ?
    C22 C32 C42 C52 . . . . -177.0(3) ?
    C32 C42 C52 C62 . . . . -177.6(3) ?
    C42 C52 C62 N4 . . . . 70.5(3) ?
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
    OW1 H1W1 O11 4_566 0.95 1.890 2.826(3) 166.5(2)
    OW1 H2W1 O14 4_666 0.99 2.270 3.252(4) 171.8(2)
    OW2 H1W2 O11 . 0.90(4) 1.90(4) 2.760(3) 160(4)
    OW2 H2W2 O13 1_655 0.81(4) 2.09(4) 2.875(3) 163(4)
    N1 H1N1 O21 2_555 0.89(3) 1.95(3) 2.827(3) 171(3)
    N1 H2N1 OW2 3_665 0.89(4) 2.00(4) 2.888(3) 173(3)
    N1 H3N1 O14 3_565 0.89(3) 2.03(3) 2.926(3) 178(3)
    N2 H1N2 O23 4_666 0.84(4) 1.93(4) 2.761(3) 170(3)
    N2 H2N2 O22 2_555 0.86(3) 2.01(4) 2.869(3) 175(3)
    N2 H3N2 O24 . 0.92(4) 2.13(4) 3.022(3) 163(3)
    N3 H1N3 O12 4_666 0.87(4) 1.95(4) 2.810(3) 168(3)
    N3 H2N3 O24 1_655 0.91(3) 2.10(4) 2.997(3) 168(3)
    N3 H3N3 O22 2_655 0.94(4) 1.94(4) 2.828(3) 157(3)
    N4 H1N4 O21 2_655 0.88(4) 2.03(4) 2.871(3) 160(3)
    N4 H2N4 O14 3_665 0.97(4) 2.22(4) 3.189(4) 179(3)
    N4 H3N4 O12 3_665 0.84(4) 2.05(4) 2.836(3) 155(4)
data_global
_journal_date_recd_electronic     2005-07-27
_journal_date_accepted     2005-08-01
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      9
_journal_page_first     o2847
_journal_page_last     o2849
_journal_paper_category     EO
_journal_coeditor_code     SJ6127
_publ_contact_author_name     'Professor E. H. Soumhi'
_publ_contact_author_address
;
Equipe de Chimie des Materiaux et de l'Environnement
FSTG-Marrakech
Universite Cadi Ayyad
Bd. Abdelkrim Khattabi
BP 549
Marrakech
Morocco
;
_publ_contact_author_email     eh_soumhi@fstg-marrakech.ac.ma
_publ_contact_author_fax     '212 44 43 31 70'
_publ_contact_author_phone     '212 44 43 31 63'
_publ_section_title
;
Bis(1,6-hexanediaminium) cyclotetraphosphate dihydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Soumhi, El Hassane'
;
Equipe de Chimie des Matériaux et de l'Environnement
FSTG--Marrakech
Université Cadi Ayyad
Bd. Abdelkrim Khattabi
BP 549
Marrakech
Morocco
;
    'Saadoune, Ismael'
;
Equipe de Chimie des Matériaux et de l'Environnement
FSTG--Marrakech
Université Cadi Ayyad
Bd. Abdelkrim Khattabi
BP 549
Marrakech
Morocco
;
    'Nahouane, Rachid'
;
Equipe de Chimie des Matériaux et de l'Environnement
FSTG--Marrakech
Université Cadi Ayyad
Bd. Abdelkrim Khattabi
BP 549
Marrakech
Morocco
;
    'Driss, Ahmed'
;
Laboratoire de Matériaux et Cristallochimie
Faculté des Sciences de Tunis
Université de Tunis El Manar
2092 El Manar II
Tunis
Tunisia
;
