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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 2.1.    #
#                                                                            #
# 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     CRYSTALS_ver_12.51
_chemical_name_systematic
;
ammonium cerium(III) bis(sulfate) tetrahydrate
;
_chemical_formula_moiety     ?
_chemical_formula_sum     'Ce H12 N O12 S2'
_chemical_formula_structural     '(N H4) Ce (S O4)2 , 4H2 O'
_chemical_formula_iupac     'N H4 Ce (S O4)2 , 4H2 O'
_chemical_formula_weight     422.35
_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,-z'
    '-x,y+1/2,-z+1/2'
    'x,-y+1/2,z+1/2'
_cell_length_a     6.673(2)
_cell_length_b     18.9920(5)
_cell_length_c     8.808(2)
_cell_angle_alpha     90
_cell_angle_beta     97.29(3)
_cell_angle_gamma     90
_cell_volume     1107.3(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     6883
_cell_measurement_theta_min     1.77
_cell_measurement_theta_max     25.82
_cell_measurement_temperature     298
_exptl_crystal_description     prism
_exptl_crystal_colour     transparent
_exptl_crystal_size_max     0.095
_exptl_crystal_size_mid     0.076
_exptl_crystal_size_min     0.057
_exptl_crystal_density_diffrn     2.533
_exptl_crystal_density_meas     ?
_exptl_crystal_F_000     820
_exptl_absorpt_coefficient_mu     4.545
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(MULABS in PLATON; Spek, 1998)'
_exptl_absorpt_correction_T_min     0.667
_exptl_absorpt_correction_T_max     0.772
_diffrn_ambient_temperature     298
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type     'Nonius Kappa CCD area-detector'
_diffrn_measurement_method     'φ rotation scans with 2° steps'
_diffrn_reflns_number     6836
_diffrn_reflns_av_R_equivalents     0.042
_diffrn_reflns_theta_min     2.145
_diffrn_reflns_theta_max     29.961
_diffrn_reflns_theta_full     29.961
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -26
_diffrn_reflns_limit_k_max     26
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_reflns_number_total     3225
_reflns_number_gt     1489
_reflns_threshold_expression     I>3σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0335
_refine_ls_R_factor_gt     0.0335
_refine_ls_wR_factor_all     0.0713
_refine_ls_wR_factor_gt     0.0713
_refine_ls_wR_factor_ref     0.0684
_refine_ls_goodness_of_fit_ref     1.0490
_refine_ls_number_reflns     1489
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994; Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x = Fcalc/Fmax
Method = robust weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are: 0.119E+04 -0.128E+04 956.
Prince, E. (1982). Mathematical Techniques in Crystallography and Materials
Science. New York: Springer-Verlag.
Watkin, D. J. (1994). Acta Cryst. A50, 411--437.
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000650
_refine_diff_density_max     1.00
_refine_diff_density_min     -2.62
_refine_ls_extinction_method     none
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    O 0.0106 0.0060 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
    H 0.0000 0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
    Ce -0.2486 2.6331 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
    S 0.1246 0.1234 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
    N 0.0061 0.0033 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'COLLECT (Nonius, 2001)'
_computing_cell_refinement     'DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction     'DENZO'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'CRYSTALS (Betteridge et al.,  2003)'
_computing_molecular_graphics     'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material     'CRYSTALS'
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_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ce Ce1 0.64763(5) 0.37838(2) 0.78484(4) 0.0152 Uani 1.0000 . .
    S S1 0.6215(3) 0.22283(10) 0.9125(2) 0.0227 Uani 1.0000 . .
    S S2 0.1859(2) 0.42436(10) 0.7628(3) 0.0268 Uani 1.0000 . .
    O O1 0.5880(11) 0.1595(3) 0.8189(7) 0.0339 Uani 1.0000 . .
    O O2 0.4532(9) 0.2738(3) 0.8726(8) 0.0299 Uani 1.0000 . .
    O O3 0.6324(14) 0.2963(4) 0.5734(8) 0.0477 Uani 1.0000 . .
    O O4 0.8046(9) 0.2604(3) 0.8841(8) 0.0317 Uani 1.0000 . .
    O O5 0.2958(9) 0.3919(4) 0.6427(7) 0.0421 Uani 1.0000 . .
    O O6 0.1221(12) 0.4953(4) 0.7296(18) 0.0859 Uani 1.0000 . .
    O O7 0.3358(10) 0.4220(5) 0.9017(9) 0.0481 Uani 1.0000 . .
    O O8 0.0153(8) 0.3808(4) 0.7888(9) 0.0384 Uani 1.0000 . .
    O O9 0.7475(12) 0.3922(4) 1.0692(7) 0.0424 Uani 1.0000 . .
    O O10 0.6715(11) 0.4456(4) 0.5367(8) 0.0374 Uani 1.0000 . .
    O O11 0.6946(14) 0.5064(4) 0.8336(8) 0.0433 Uani 1.0000 . .
    N N1 1.1550(14) 0.2781(5) 1.1103(10) 0.0465 Uani 1.0000 . .
    O O12 1.1383(12) 0.3893(5) 1.3333(11) 0.0566 Uani 1.0000 . .
    H H1 1.1104 0.3072 1.1611 0.0500 Uiso 1.0000 . .
    H H2 1.1757 0.2387 1.1504 0.0500 Uiso 1.0000 . .
    H H3 1.0699 0.2738 1.0347 0.0500 Uiso 1.0000 . .
    H H4 1.2787 0.2884 1.0602 0.0500 Uiso 1.0000 . .
    H H7 0.7780 0.4503 0.4859 0.0500 Uiso 1.0000 . .
    H H5 0.6188 0.3895 0.9994 0.0500 Uiso 1.0000 . .
    H H6 0.7483 0.3625 1.1406 0.0500 Uiso 1.0000 . .
    H H8 0.5980 0.4851 0.5266 0.0500 Uiso 1.0000 . .
    H H9 0.7458 0.5349 0.7810 0.0500 Uiso 1.0000 . .
    H H10 0.6884 0.5296 0.9120 0.0500 Uiso 1.0000 . .
    H H11 1.2719 0.3790 1.3297 0.0500 Uiso 1.0000 . .
    H H12 1.0854 0.3554 1.3679 0.0500 Uiso 1.0000 . .
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
    Ce1 0.01392(14) 0.01666(15) 0.01504(14) -0.0010(2) 0.00201(8) -0.0016(2)
    S1 0.0303(8) 0.0188(8) 0.0188(7) -0.0041(6) 0.0027(6) 0.0023(6)
    S2 0.0159(7) 0.0214(8) 0.0439(11) 0.0001(6) 0.0071(7) 0.0021(8)
    O1 0.051(4) 0.028(3) 0.023(3) -0.007(3) 0.005(2) -0.001(2)
    O2 0.026(2) 0.028(3) 0.037(3) -0.005(2) 0.010(2) 0.004(2)
    O3 0.096(6) 0.022(3) 0.024(3) 0.003(4) 0.004(4) -0.008(3)
    O4 0.027(3) 0.024(3) 0.042(4) -0.001(2) 0.000(2) 0.009(2)
    O5 0.022(2) 0.081(6) 0.023(3) 0.021(3) 0.000(2) 0.006(3)
    O6 0.033(4) 0.027(4) 0.199(14) 0.011(3) 0.019(5) 0.034(5)
    O7 0.028(3) 0.071(5) 0.047(4) 0.002(3) 0.009(3) -0.036(4)
    O8 0.017(2) 0.035(3) 0.064(4) -0.011(3) 0.008(2) 0.008(4)
    O9 0.054(4) 0.050(5) 0.021(3) -0.016(3) -0.005(2) 0.005(3)
    O10 0.047(4) 0.036(3) 0.030(3) -0.008(3) 0.009(3) 0.012(3)
    O11 0.076(5) 0.028(3) 0.031(3) -0.009(3) 0.023(3) -0.010(2)
    N1 0.044(4) 0.053(5) 0.038(4) 0.020(4) -0.011(3) 0.003(4)
    O12 0.042(4) 0.069(6) 0.055(4) 0.005(4) -0.009(3) 0.022(4)
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ce1 O8 . 1_655 2.450(5) yes
    Ce1 S1 . . 3.1736(18) no
    Ce1 O2 . . 2.545(6) yes
    Ce1 O3 . . 2.420(7) yes
    Ce1 O4 . . 2.578(6) yes
    Ce1 O5 . . 2.530(6) yes
    Ce1 O7 . . 2.573(6) yes
    Ce1 O9 . . 2.523(6) yes
    Ce1 O10 . . 2.554(6) yes
    Ce1 O11 . . 2.482(7) yes
    Ce1 H5 . . 1.935 no
    S1 O3 . 4_555 1.456(7) yes
    S1 O1 . . 1.459(6) yes
    S1 O2 . . 1.491(6) yes
    S1 O4 . . 1.464(6) yes
    S2 O5 . . 1.495(6) yes
    S2 O6 . . 1.432(8) yes
    S2 O7 . . 1.479(8) yes
    S2 O8 . . 1.449(6) yes
    O9 H5 . . 0.992 no
    O9 H6 . . 0.845 no
    O10 H7 . . 0.891 no
    O10 H8 . . 0.893 no
    O11 H9 . . 0.815 no
    O11 H10 . . 0.824 no
    N1 H1 . . 0.793 no
    N1 H2 . . 0.831 no
    N1 H3 . . 0.823 no
    N1 H4 . . 1.003 no
    O12 H11 . . 0.917 no
    O12 H12 . . 0.812 no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O8 Ce1 S1 1_655 . . 96.44(18) no
    O8 Ce1 O2 1_655 . . 123.9(2) no
    S1 Ce1 O2 . . . 27.51(14) no
    O8 Ce1 O3 1_655 . . 88.1(3) no
    S1 Ce1 O3 . . . 70.99(17) no
    O2 Ce1 O3 . . . 76.0(2) no
    O8 Ce1 O4 1_655 . . 69.4(2) no
    S1 Ce1 O4 . . . 27.05(13) no
    O2 Ce1 O4 . . . 54.6(2) no
    O3 Ce1 O4 . . . 71.1(2) no
    O8 Ce1 O5 1_655 . . 150.5(2) no
    S1 Ce1 O5 . . . 100.40(19) no
    O2 Ce1 O5 . . . 75.7(2) no
    O3 Ce1 O5 . . . 74.9(3) no
    O4 Ce1 O5 . . . 124.6(2) no
    O8 Ce1 O7 1_655 . . 148.0(2) no
    S1 Ce1 O7 . . . 94.3(2) no
    O2 Ce1 O7 . . . 70.2(3) no
    O3 Ce1 O7 . . . 123.9(3) no
    O4 Ce1 O7 . . . 117.3(3) no
    O8 Ce1 O9 1_655 . . 81.1(3) no
    S1 Ce1 O9 . . . 76.39(17) no
    O2 Ce1 O9 . . . 82.0(2) no
    O3 Ce1 O9 . . . 144.2(2) no
    O4 Ce1 O9 . . . 73.1(2) no
    O8 Ce1 O10 1_655 . . 80.3(2) no
    S1 Ce1 O10 . . . 141.35(17) no
    O2 Ce1 O10 . . . 137.7(2) no
    O3 Ce1 O10 . . . 70.4(2) no
    O4 Ce1 O10 . . . 131.1(2) no
    O8 Ce1 O11 1_655 . . 82.8(3) no
    S1 Ce1 O11 . . . 149.54(17) no
    O2 Ce1 O11 . . . 140.3(2) no
    O3 Ce1 O11 . . . 139.1(2) no
    O4 Ce1 O11 . . . 139.1(3) no
    O8 Ce1 H5 1_655 . . 101.977 no
    S1 Ce1 H5 . . . 74.861 no
    O2 Ce1 H5 . . . 70.786 no
    O3 Ce1 H5 . . . 145.265 no
    O4 Ce1 H5 . . . 81.389 no
    O5 Ce1 O7 . . . 54.4(2) no
    O5 Ce1 O9 . . . 126.3(2) no
    O7 Ce1 O9 . . . 72.2(3) no
    O5 Ce1 O10 . . . 71.4(2) no
    O7 Ce1 O10 . . . 108.8(3) no
    O9 Ce1 O10 . . . 139.5(2) no
    O5 Ce1 O11 . . . 94.3(3) no
    O7 Ce1 O11 . . . 72.9(3) no
    O9 Ce1 O11 . . . 73.4(2) no
    O10 Ce1 O11 . . . 68.8(2) no
    O5 Ce1 H5 . . . 105.736 no
    O7 Ce1 H5 . . . 52.304 no
    O9 Ce1 H5 . . . 20.850 no
    O10 Ce1 H5 . . . 143.699 no
    O11 Ce1 H5 . . . 75.529 no
    Ce1 S1 O3 . . 4_555 125.4(3) no
    Ce1 S1 O1 . . . 125.3(3) no
    O3 S1 O1 4_555 . . 109.2(4) no
    Ce1 S1 O2 . . . 52.1(2) no
    O3 S1 O2 4_555 . . 109.6(4) no
    O1 S1 O2 . . . 110.2(4) no
    Ce1 S1 O4 . . . 53.2(2) no
    O3 S1 O4 4_555 . . 110.4(5) no
    O1 S1 O4 . . . 112.1(4) no
    O2 S1 O4 . . . 105.2(3) no
    O5 S2 O6 . . . 113.8(7) no
    O5 S2 O7 . . . 103.4(3) no
    O6 S2 O7 . . . 110.5(7) no
    O5 S2 O8 . . . 110.0(5) no
    O6 S2 O8 . . . 110.5(5) no
    O7 S2 O8 . . . 108.3(5) no
    Ce1 O2 S1 . . . 100.4(3) no
    Ce1 O3 S1 . . 4_554 154.4(5) no
    Ce1 O4 S1 . . . 99.8(3) no
    Ce1 O5 S2 . . . 101.5(3) no
    Ce1 O7 S2 . . . 100.1(3) no
    Ce1 O8 S2 1_455 . . 144.5(5) no
    H5 O9 H6 . . . 110.455 no
    Ce1 O10 H7 . . . 128.308 no
    Ce1 O10 H8 . . . 114.254 no
    H7 O10 H8 . . . 109.248 no
    H9 O11 H10 . . . 101.042 no
    H1 N1 H2 . . . 116.347 no
    H1 N1 H3 . . . 104.775 no
    H2 N1 H3 . . . 108.423 no
    H1 N1 H4 . . . 119.964 no
    H2 N1 H4 . . . 105.124 no
    H3 N1 H4 . . . 100.646 no
    H11 O12 H12 . . . 108.302 no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_D
    _geom_hbond_site_symmetry_H
    _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
    N1 H1 O12 . . . 0.793(9) 2.167(10) 2.918(14) 153.1(7) yes
    N1 H3 O4 . . . 0.823(9) 2.088(6) 2.882(12) 165.6(7) yes
    N1 H4 O2 . . 1_655 1.003(10) 2.157(6) 3.067(11) 150.0(6) yes
    O9 H5 O7 . . . 0.992(7) 2.068(7) 2.998(10) 156.2(5) yes
    O9 H6 O1 . . 4_555 0.845(7) 2.052(6) 2.738(9) 138.7(6) yes
    O11 H9 O12 . . 2_767 0.815(7) 1.969(9) 2.776(11) 174.6(6) yes
    O11 H10 O7 . . 2_667 0.824(6) 1.906(7) 2.705(9) 176.1(6) yes
data_global
_journal_date_recd_electronic     2007-04-12
_journal_date_accepted     2007-05-18
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      6
_journal_page_first     i144
_journal_page_last     i145
_journal_paper_category     QI
_journal_coeditor_code     WM2108
_publ_contact_author_name     'Mohamed Boujelben'
_publ_contact_author_address
;
Laboratoire de l'Etat Solide
Faculte des Sciences de Sfax
3018 Sfax
Tunisia
;
_publ_contact_author_email     'm_boujelbene2010@yahoo.fr'
_publ_contact_author_fax     '(+216) 74274437'
_publ_contact_author_phone     '(+216) 22677645'
_publ_section_title
;
NH₄Ce(SO₄)₂.4H₂O
;
loop_
    _publ_author_name
    _publ_author_address
    'Boujelben, Mohamed'
;
Laboratoire de l'Etat Solide
Faculté des Sciences de Sfax
3018 Sfax
Tunisia
;
    'Toumi, Mohamed'
;
Laboratoire de l'Etat Solide
Faculté des Sciences de Sfax
3018 Sfax
Tunisia
;
    'Mhiri, Tahar'
;
Laboratoire de l'Etat Solide
Faculté des Sciences de Sfax
3018 Sfax
Tunisia
;
