##############################################################################
###                                                                        ###
###        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/  #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Hexaaquagallium(III) trinitrate trihydrate
;
_chemical_name_common     'gallium(III) nitrate nonahydrate'
_chemical_formula_moiety     'Ga H12 O6 3+, 3(N O3 -), 3(H2 O)'
_chemical_formula_sum     'Ga H18 N3 O18'
_chemical_formula_iupac     '[Ga (H2 O)6] (N O3)3, 3H2 O'
_chemical_formula_weight     417.89
_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     13.9609(6)
_cell_length_b     9.6498(5)
_cell_length_c     10.9743(5)
_cell_angle_alpha     90.00
_cell_angle_beta     95.4480(10)
_cell_angle_gamma     90.00
_cell_volume     1471.78(12)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5403
_cell_measurement_theta_min     2.26
_cell_measurement_theta_max     28.30
_cell_measurement_temperature     296(2)
_exptl_crystal_description     irregular
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.34
_exptl_crystal_size_min     0.29
_exptl_crystal_density_diffrn     1.886
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     856
_exptl_absorpt_coefficient_mu     1.972
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2008)'
_exptl_absorpt_correction_T_min     0.4786
_exptl_absorpt_correction_T_max     0.5642
_exptl_special_details
;
;
_diffrn_ambient_temperature     296(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     'Bruker APEXII CCD'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     10587
_diffrn_reflns_av_R_equivalents     0.0154
_diffrn_reflns_av_sigmaI/netI     0.0144
_diffrn_reflns_theta_min     2.57
_diffrn_reflns_theta_max     26.50
_diffrn_reflns_theta_full     26.50
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -17
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     0
_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     3037
_reflns_number_gt     2509
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0267
_refine_ls_R_factor_gt     0.0208
_refine_ls_wR_factor_gt     0.0547
_refine_ls_wR_factor_ref     0.0581
_refine_ls_goodness_of_fit_ref     1.046
_refine_ls_restrained_S_all     1.045
_refine_ls_number_reflns     3037
_refine_ls_number_parameters     274
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0301P)²+0.4119P] 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     0.480
_refine_diff_density_min     -0.329
_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
    'N' 'N' 0.0061 0.0033
                         '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'
    'Ga' 'Ga' 0.2307 1.6083
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2008)'
_computing_cell_refinement     'SAINT (Bruker, 2008)'
_computing_data_reduction     'SAINT (Bruker, 2008)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material     'SHELXTL (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
    Ga Ga1 0.5000 0.0000 0.0000 0.01867(8) Uani d S 1 . .
    Ga Ga2 0.0000 0.0000 0.5000 0.02131(8) Uani d S 1 . .
    N N1 0.19260(10) 0.00919(13) 0.12573(13) 0.0285(3) Uani d . 1 . .
    N N2 0.29851(9) 0.18907(14) 0.70878(11) 0.0268(3) Uani d . 1 . .
    N N3 0.78610(9) 0.28563(14) 0.71869(11) 0.0293(3) Uani d . 1 . .
    O O1 0.57018(8) 0.08802(13) 0.13967(10) 0.0306(3) Uani d D 1 . .
    H H2 0.6187(12) 0.132(2) 0.1335(19) 0.051(6) Uiso d D 1 . .
    H H1 0.5546(14) 0.088(2) 0.2093(15) 0.051(6) Uiso d D 1 . .
    O O2 0.57327(8) 0.10539(13) -0.11126(10) 0.0294(2) Uani d D 1 . .
    H H4 0.5629(16) 0.1854(17) -0.121(2) 0.053(7) Uiso d D 1 . .
    H H3 0.6243(12) 0.082(2) -0.1307(18) 0.054(6) Uiso d D 1 . .
    O O3 0.40601(8) 0.14903(12) -0.00574(10) 0.0269(2) Uani d D 1 . .
    H H6 0.3964(15) 0.190(2) 0.0569(16) 0.051(6) Uiso d D 1 . .
    H H5 0.3607(13) 0.150(2) -0.0550(17) 0.051(6) Uiso d D 1 . .
    O O4 0.07132(8) 0.09427(14) 0.63446(10) 0.0327(3) Uani d D 1 . .
    H H8 0.0636(14) 0.093(2) 0.7077(14) 0.043(5) Uiso d D 1 . .
    H H7 0.1244(12) 0.121(2) 0.6219(19) 0.051(6) Uiso d D 1 . .
    O O5 0.07408(9) 0.10908(14) 0.39031(10) 0.0339(3) Uani d D 1 . .
    H H10 0.0971(15) 0.084(2) 0.3275(17) 0.065(7) Uiso d D 1 . .
    H H9 0.0633(16) 0.1911(17) 0.381(2) 0.054(7) Uiso d D 1 . .
    O O6 -0.09607(8) 0.14720(14) 0.49563(11) 0.0358(3) Uani d D 1 . .
    H H12 -0.1406(13) 0.147(2) 0.4446(18) 0.054(7) Uiso d D 1 . .
    H H11 -0.1078(16) 0.183(2) 0.5582(17) 0.055(7) Uiso d D 1 . .
    O O7 0.11323(8) 0.04401(15) 0.16045(11) 0.0439(3) Uani d . 1 . .
    O O8 0.26475(9) -0.00369(13) 0.19969(12) 0.0430(3) Uani d . 1 . .
    O O9 0.19968(11) -0.01084(15) 0.01616(12) 0.0529(4) Uani d . 1 . .
    O O10 0.72635(8) 0.25702(13) 0.62972(10) 0.0369(3) Uani d . 1 . .
    O O11 0.87278(8) 0.26164(15) 0.71226(11) 0.0473(3) Uani d . 1 . .
    O O12 0.75836(8) 0.33667(15) 0.81328(10) 0.0424(3) Uani d . 1 . .
    O O13 0.26276(8) 0.16544(14) 0.80530(10) 0.0395(3) Uani d . 1 . .
    O O14 0.24653(7) 0.18488(13) 0.60783(9) 0.0339(3) Uani d . 1 . .
    O O15 0.38523(7) 0.21721(14) 0.70780(10) 0.0400(3) Uani d . 1 . .
    O O16 0.53516(9) 0.12179(13) 0.37069(11) 0.0333(3) Uani d D 1 . .
    H H14 0.4793(11) 0.108(2) 0.3864(17) 0.043(6) Uiso d D 1 . .
    H H13 0.5662(15) 0.076(2) 0.4232(18) 0.063(7) Uiso d D 1 . .
    O O17 0.05170(9) 0.38374(14) 0.36978(11) 0.0362(3) Uani d D 1 . .
    H H15 0.0906(14) 0.427(2) 0.4140(19) 0.057(7) Uiso d D 1 . .
    H H16 0.0021(13) 0.420(2) 0.383(2) 0.056(7) Uiso d D 1 . .
    O O18 0.35675(10) 0.02473(15) 0.45021(13) 0.0410(3) Uani d D 1 . .
    H H17 0.3188(14) 0.075(2) 0.482(2) 0.064(8) Uiso d D 1 . .
    H H18 0.3232(17) -0.016(2) 0.399(2) 0.062(8) Uiso d D 1 . .
_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
    Ga1 O1 . 1.9354(10) ?
    Ga1 O1 3_655 1.9354(10) ?
    Ga1 O3 . 1.9438(10) ?
    Ga1 O3 3_655 1.9438(10) ?
    Ga1 O2 . 1.9515(11) ?
    Ga1 O2 3_655 1.9515(11) ?
    Ga2 O4 3_556 1.9280(10) ?
    Ga2 O4 . 1.9280(10) ?
    Ga2 O6 3_556 1.9510(12) ?
    Ga2 O6 . 1.9510(12) ?
    Ga2 O5 3_556 1.9654(11) ?
    Ga2 O5 . 1.9654(11) ?
    N1 O9 . 1.2311(19) ?
    N1 O8 . 1.2385(18) ?
    N1 O7 . 1.2513(18) ?
    N2 O13 . 1.2343(16) ?
    N2 O15 . 1.2418(16) ?
    N2 O14 . 1.2660(16) ?
    N3 O11 . 1.2407(17) ?
    N3 O12 . 1.2435(17) ?
    N3 O10 . 1.2533(16) ?
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
    O1 Ga1 O1 . 3_655 180.0 ?
    O1 Ga1 O3 . . 89.45(5) ?
    O1 Ga1 O3 3_655 . 90.55(5) ?
    O1 Ga1 O3 . 3_655 90.55(5) ?
    O1 Ga1 O3 3_655 3_655 89.45(5) ?
    O3 Ga1 O3 . 3_655 180.0 ?
    O1 Ga1 O2 . . 90.62(5) ?
    O1 Ga1 O2 3_655 . 89.38(5) ?
    O3 Ga1 O2 . . 89.23(5) ?
    O3 Ga1 O2 3_655 . 90.77(5) ?
    O1 Ga1 O2 . 3_655 89.38(5) ?
    O1 Ga1 O2 3_655 3_655 90.62(5) ?
    O3 Ga1 O2 . 3_655 90.77(5) ?
    O3 Ga1 O2 3_655 3_655 89.23(5) ?
    O2 Ga1 O2 . 3_655 179.999(2) ?
    O4 Ga2 O4 3_556 . 180.0 ?
    O4 Ga2 O6 3_556 3_556 88.81(5) ?
    O4 Ga2 O6 . 3_556 91.19(5) ?
    O4 Ga2 O6 3_556 . 91.19(5) ?
    O4 Ga2 O6 . . 88.81(5) ?
    O6 Ga2 O6 3_556 . 180.00(8) ?
    O4 Ga2 O5 3_556 3_556 87.28(5) ?
    O4 Ga2 O5 . 3_556 92.72(5) ?
    O6 Ga2 O5 3_556 3_556 89.74(6) ?
    O6 Ga2 O5 . 3_556 90.26(6) ?
    O4 Ga2 O5 3_556 . 92.72(5) ?
    O4 Ga2 O5 . . 87.28(5) ?
    O6 Ga2 O5 3_556 . 90.26(6) ?
    O6 Ga2 O5 . . 89.74(6) ?
    O5 Ga2 O5 3_556 . 180.0 ?
    O9 N1 O8 . . 119.25(15) ?
    O9 N1 O7 . . 119.68(14) ?
    O8 N1 O7 . . 121.06(14) ?
    O13 N2 O15 . . 121.45(12) ?
    O13 N2 O14 . . 120.01(12) ?
    O15 N2 O14 . . 118.54(12) ?
    O11 N3 O12 . . 120.28(13) ?
    O11 N3 O10 . . 119.68(13) ?
    O12 N3 O10 . . 120.04(12) ?
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
    O18 H18 O8 . 0.801(16) 2.26(2) 2.9348(18) 142(2)
    O16 H14 O18 . 0.825(15) 2.072(15) 2.8732(19) 163.8(19)
    O5 H10 O7 . 0.823(16) 1.908(17) 2.7052(17) 163(2)
    O1 H1 O16 . 0.814(15) 1.846(16) 2.6474(16) 168(2)
    O4 H7 O14 . 0.809(15) 1.833(15) 2.6399(15) 175(2)
    O5 H9 O17 . 0.810(16) 1.869(16) 2.676(2) 174(2)
    O18 H17 O14 . 0.816(16) 2.082(17) 2.8729(18) 163(2)
    O3 H6 O15 4_565 0.814(15) 1.903(16) 2.7150(16) 175(2)
    O1 H2 O10 4_565 0.808(15) 1.848(16) 2.6545(16) 175(2)
    O2 H4 O16 4_565 0.790(16) 1.901(16) 2.6895(18) 175(2)
    O4 H8 O17 4_566 0.821(15) 1.816(15) 2.6312(16) 171(2)
    O17 H15 O9 4_566 0.808(15) 1.977(16) 2.7791(19) 171(2)
    O3 H5 O13 1_554 0.792(15) 1.961(16) 2.7454(16) 171(2)
    O6 H12 O12 4_465 0.796(15) 1.926(16) 2.7179(16) 174(2)
    O16 H13 O18 3_656 0.820(16) 1.934(16) 2.7525(19) 177(3)
    O6 H11 O11 1_455 0.800(15) 1.895(16) 2.6938(17) 176(2)
    O2 H3 O8 3_655 0.794(15) 1.943(16) 2.7269(17) 169(2)
    O17 H16 O7 2 0.802(16) 2.026(18) 2.7675(18) 154(2)
data_global
_journal_date_recd_electronic     2009-07-09
_journal_date_accepted     2009-07-16
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      8
_journal_page_first     i65
_journal_page_last     i65
_journal_paper_category     QI
_journal_coeditor_code     MG2076
_publ_contact_author_name
;
'Masuda, Jason D.'
;
_publ_contact_author_address
;
 Department of Chemistry
 Saint Mary's University
 Halifax, Nova Scotia
 B3H 3C3 Canada
;
_publ_contact_author_email     jason.masuda@smu.ca
_publ_contact_author_fax     '902 496 8104'
_publ_contact_author_phone     '902 420 5077'
_publ_section_title
;
Hexaaquagallium(III) trinitrate trihydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Arthur D. Hendsbee'
;
Department of Chemistry
Saint Mary's University
Halifax, Nova Scotia
Canada B3H 3C3
;
    'Cory C. Pye'
;
Department of Chemistry
Saint Mary's University
Halifax, Nova Scotia
Canada B3H 3C3
;
    'Jason D. Masuda'
;
Department of Chemistry
Saint Mary's University
Halifax, Nova Scotia
Canada B3H 3C3
;
