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###        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 2.4.    #
#                                                                            #
# 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.                                        #
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data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
2,4,6-Triamino-1,3,5-triazine-1,3-diium aquapentafluoridoaluminate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C3 H8 N6 2+ , Al F5 H2 O 2-'
_chemical_formula_sum     'C3 H10 Al F5 N6 O'
_chemical_formula_iupac     '(C3 H8 N6) [Al F5 (H2O)]'
_chemical_formula_weight     268.13
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     7.571(2)
_cell_length_b     8.823(2)
_cell_length_c     13.484(5)
_cell_angle_alpha     90.00
_cell_angle_beta     105.53(3)
_cell_angle_gamma     90.00
_cell_volume     867.8(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     30
_cell_measurement_theta_min     28
_cell_measurement_theta_max     32
_cell_measurement_temperature     298(2)
_exptl_crystal_description     parallepiped
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.13
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     2.052
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     544
_exptl_absorpt_coefficient_mu     0.311
_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     0.71069
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Siemens AED2'
_diffrn_measurement_method     2θ/ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     2500
_diffrn_reflns_av_R_equivalents     0.0000
_diffrn_reflns_av_sigmaI/netI     0.0754
_diffrn_reflns_theta_min     2.79
_diffrn_reflns_theta_max     30.03
_diffrn_reflns_theta_full     30.03
_diffrn_measured_fraction_theta_max     0.983
_diffrn_measured_fraction_theta_full     0.983
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     120
_diffrn_standards_decay_%     4
_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     2500
_reflns_number_gt     1441
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1346
_refine_ls_R_factor_gt     0.0538
_refine_ls_wR_factor_gt     0.1083
_refine_ls_wR_factor_ref     0.1330
_refine_ls_goodness_of_fit_ref     1.036
_refine_ls_restrained_S_all     1.035
_refine_ls_number_reflns     2500
_refine_ls_number_parameters     152
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0437P)²+0.9389P] 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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.456
_refine_diff_density_min     -0.480
_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
    'Al' 'Al' 0.0560 0.0520
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F' 0.0171 0.0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0060 0.0030
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'C' 'C' 0.0030 0.0020
                         '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'
_computing_data_collection     'STADI4 (Stoe & Cie, 1998)'
_computing_cell_refinement     'STADI4 (Stoe & Cie, 1998)'
_computing_data_reduction     'X-RED (Stoe & Cie, 1998)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg,
2005)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), enCIFer (Version 1.2; Allen et al.,
2004) and
WinGX (Farrugia, 1999)
;
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
    Al Al1 0.20880(10)
                     0.22320(10)
                               0.30136(7) 0.0163(2) Uani d . 1 . .
    F F1 0.0457(3) 0.0750(2) 0.30467(16) 0.0288(5) Uani d . 1 . .
    F F2 0.2911(3) 0.1978(2) 0.44074(14) 0.0251(4) Uani d . 1 . .
    F F3 0.3778(3) 0.0880(2) 0.28702(17) 0.0299(5) Uani d . 1 . .
    F F4 0.3610(3) 0.3839(2) 0.31272(16) 0.0267(5) Uani d . 1 . .
    F F5 0.1237(3) 0.2429(2) 0.16732(14) 0.0304(5) Uani d . 1 . .
    O O1W 0.0310(3) 0.3648(3) 0.32584(18) 0.0214(5) Uani d D 1 . .
    H H1W -0.062(5) 0.324(5) 0.346(4) 0.062(12) Uiso d D 1 . .
    H H2W -0.007(7) 0.444(4) 0.284(3) 0.062(12) Uiso d D 1 . .
    N N1 0.7845(4) 0.2143(3) -0.0619(2) 0.0202(6) Uani d . 1 . .
    N N2 0.6746(4) 0.1144(3) 0.0739(2) 0.0195(6) Uani d . 1 . .
    H H2 0.6499 0.0359 0.1056 0.023 Uiso calc R 1 . .
    N N3 0.6895(4) 0.3729(3) 0.0557(2) 0.0203(6) Uani d . 1 . .
    H H3 0.6714 0.4633 0.0748 0.024 Uiso calc R 1 . .
    N N4 0.7594(4) -0.0423(3) -0.0409(2) 0.0232(6) Uani d . 1 . .
    H H4A 0.7996 -0.0586 -0.0938 0.028 Uiso calc R 1 . .
    H H4B 0.7310 -0.1173 -0.0074 0.028 Uiso calc R 1 . .
    N N5 0.5822(4) 0.2735(3) 0.1861(2) 0.0271(6) Uani d . 1 . .
    H H5A 0.5543 0.1966 0.2181 0.033 Uiso calc R 1 . .
    H H5B 0.5664 0.3638 0.2063 0.033 Uiso calc R 1 . .
    N N6 0.8013(4) 0.4736(3) -0.0717(2) 0.0293(7) Uani d . 1 . .
    H H6A 0.8446 0.4652 -0.1242 0.035 Uiso calc R 1 . .
    H H6B 0.7850 0.5619 -0.0486 0.035 Uiso calc R 1 . .
    C C1 0.7414(4) 0.0960(3) -0.0113(2) 0.0179(6) Uani d . 1 . .
    C C2 0.6481(4) 0.2534(4) 0.1076(2) 0.0191(6) Uani d . 1 . .
    C C3 0.7602(4) 0.3525(4) -0.0271(2) 0.0199(6) Uani d . 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Al1 0.0209(5) 0.0127(4) 0.0176(4) -0.0002(4) 0.0090(3) -0.0014(4)
    F1 0.0359(13) 0.0199(10) 0.0351(11) -0.0115(9) 0.0175(10) -0.0075(9)
    F2 0.0330(11) 0.0214(10) 0.0204(9) 0.0027(8) 0.0063(8) 0.0020(8)
    F3 0.0355(13) 0.0191(10) 0.0413(12) 0.0089(9) 0.0207(10) 0.0013(9)
    F4 0.0292(12) 0.0191(9) 0.0379(11) -0.0069(8) 0.0197(10) -0.0054(9)
    F5 0.0435(13) 0.0312(11) 0.0188(9) 0.0044(10) 0.0122(9) -0.0009(8)
    O1W 0.0240(13) 0.0179(11) 0.0251(12) 0.0055(10) 0.0113(10) 0.0066(9)
    N1 0.0263(14) 0.0171(13) 0.0202(13) -0.0005(11) 0.0114(11) 0.0003(11)
    N2 0.0256(15) 0.0133(12) 0.0236(13) -0.0001(11) 0.0134(12) 0.0016(10)
    N3 0.0260(15) 0.0125(12) 0.0240(13) -0.0006(10) 0.0097(12) -0.0026(10)
    N4 0.0354(18) 0.0180(13) 0.0204(13) 0.0015(12) 0.0152(12) -0.0003(11)
    N5 0.0340(17) 0.0241(14) 0.0288(15) -0.0016(13) 0.0181(13) -0.0034(13)
    N6 0.0402(19) 0.0190(14) 0.0328(16) -0.0052(13) 0.0166(15) 0.0020(12)
    C1 0.0200(16) 0.0181(15) 0.0166(14) 0.0008(12) 0.0065(12) -0.0002(12)
    C2 0.0168(15) 0.0205(15) 0.0204(14) -0.0022(12) 0.0056(12) -0.0025(12)
    C3 0.0192(16) 0.0177(15) 0.0228(15) -0.0005(12) 0.0056(13) 0.0006(13)
_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
    Al1 F5 . 1.757(2) ?
    Al1 F3 . 1.797(2) ?
    Al1 F4 . 1.807(2) ?
    Al1 F1 . 1.807(2) ?
    Al1 F2 . 1.829(2) ?
    Al1 O1W . 1.929(2) ?
    O1W H1W . 0.90(4) ?
    O1W H2W . 0.90(4) ?
    N1 C1 . 1.334(4) ?
    N1 C3 . 1.337(4) ?
    N2 C2 . 1.342(4) ?
    N2 C1 . 1.383(4) ?
    N2 H2 . 0.8600 ?
    N3 C2 . 1.347(4) ?
    N3 C3 . 1.374(4) ?
    N3 H3 . 0.8600 ?
    N4 C1 . 1.302(4) ?
    N4 H4A . 0.8600 ?
    N4 H4B . 0.8600 ?
    N5 C2 . 1.299(4) ?
    N5 H5A . 0.8600 ?
    N5 H5B . 0.8600 ?
    N6 C3 . 1.304(4) ?
    N6 H6A . 0.8600 ?
    N6 H6B . 0.8600 ?
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
    F5 Al1 F3 . . 91.76(11) ?
    F5 Al1 F4 . . 93.42(11) ?
    F3 Al1 F4 . . 94.23(10) ?
    F5 Al1 F1 . . 91.84(11) ?
    F3 Al1 F1 . . 91.90(10) ?
    F4 Al1 F1 . . 171.80(10) ?
    F5 Al1 F2 . . 177.98(12) ?
    F3 Al1 F2 . . 88.45(11) ?
    F4 Al1 F2 . . 88.57(10) ?
    F1 Al1 F2 . . 86.15(10) ?
    F5 Al1 O1W . . 91.80(11) ?
    F3 Al1 O1W . . 176.37(11) ?
    F4 Al1 O1W . . 86.32(10) ?
    F1 Al1 O1W . . 87.23(10) ?
    F2 Al1 O1W . . 87.97(10) ?
    H1W O1W H2W . . 111(4) ?
    C1 N1 C3 . . 117.3(3) ?
    C2 N2 C1 . . 120.6(3) ?
    C2 N2 H2 . . 119.7 ?
    C1 N2 H2 . . 119.7 ?
    C2 N3 C3 . . 121.0(3) ?
    C2 N3 H3 . . 119.5 ?
    C3 N3 H3 . . 119.5 ?
    C1 N4 H4A . . 120.0 ?
    C1 N4 H4B . . 120.0 ?
    H4A N4 H4B . . 120.0 ?
    C2 N5 H5A . . 120.0 ?
    C2 N5 H5B . . 120.0 ?
    H5A N5 H5B . . 120.0 ?
    C3 N6 H6A . . 120.0 ?
    C3 N6 H6B . . 120.0 ?
    H6A N6 H6B . . 120.0 ?
    N4 C1 N1 . . 121.1(3) ?
    N4 C1 N2 . . 117.1(3) ?
    N1 C1 N2 . . 121.8(3) ?
    N5 C2 N2 . . 121.7(3) ?
    N5 C2 N3 . . 120.7(3) ?
    N2 C2 N3 . . 117.6(3) ?
    N6 C3 N1 . . 120.9(3) ?
    N6 C3 N3 . . 117.4(3) ?
    N1 C3 N3 . . 121.7(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
    O1W H1W N1 4_466 0.90(4) 1.94(5) 2.789(3) 156(5)
    O1W H2W F1 2 0.90(4) 1.63(4) 2.515(3) 169(5)
    N2 H2 F4 2_645 0.86 1.75 2.601(3) 169.2
    N3 H3 F2 2_655 0.86 2.11 2.871(3) 147.6
    N3 H3 F3 2_655 0.86 2.28 2.990(3) 140.0
    N3 H3 F1 2_655 0.86 2.52 2.953(4) 112.3
    N4 H4A F5 3_655 0.86 2.07 2.763(3) 137.5
    N4 H4B F2 2_645 0.86 1.89 2.739(3) 168.4
    N5 H5A F3 . 0.86 2.06 2.837(3) 150.5
    N5 H5B F3 2_655 0.86 2.02 2.804(4) 151.2
    N5 H5B F4 . 0.86 2.39 2.863(3) 115.2
    N6 H6A F1 4_665 0.86 2.04 2.836(4) 154.3
    N6 H6B F2 2_655 0.86 2.08 2.860(4) 150.3
data_global
_journal_date_recd_electronic     2008-01-28
_journal_date_accepted     2008-02-08
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      4
_journal_page_first     m523
_journal_page_last     m524
_journal_paper_category     QM
_journal_coeditor_code     DN2317
_publ_contact_author_name     'Vincent Maisonneuve'
_publ_contact_author_address
;
Laboratoire des Oxydes et Fluorures - UMR 6010 CNRS
Faculte des Sciences
Universite du Maine
Avenue Olivier Messiaen
72085 Le Mans Cedex 9
France
;
_publ_contact_author_email     vincent.maisonneuve@univ-lemans.fr
_publ_contact_author_fax     '(33) 2 43 83 35 06'
_publ_contact_author_phone     '(33) 2 43 83 35 61'
_publ_section_title
;
2,4,6-Triamino-1,3,5-triazine-1,3-diium aquapentafluoridoaluminate
;
loop_
    _publ_author_name
    _publ_author_address
    'A. Cadiau'
;
Laboratoire des Oxydes et Fluorures - UMR 6010 CNRS
Faculté des Sciences et Techniques
Université du Maine
Avenue Olivier Messiaen
72085 Le Mans Cedex 9
France
;
    'A. Hemon-Ribaud'
;
Laboratoire des Oxydes et Fluorures - UMR 6010 CNRS
Faculté des Sciences et Techniques
Université du Maine
Avenue Olivier Messiaen
72085 Le Mans Cedex 9
France
;
    'M. Leblanc'
;
Laboratoire des Oxydes et Fluorures - UMR 6010 CNRS
Faculté des Sciences et Techniques
Université du Maine
Avenue Olivier Messiaen
72085 Le Mans Cedex 9
France
;
    'V. Maisonneuve'
;
Laboratoire des Oxydes et Fluorures - UMR 6010 CNRS
Faculté des Sciences et Techniques
Université du Maine
Avenue Olivier Messiaen
72085 Le Mans Cedex 9
France
;
