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###        Electronic paper (Acta Crystallographica Section E)             ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
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#                                                                            #
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data_global_
_audit_creation_method     SHELXL
_journal_date_recd_electronic     2005-06-08
_journal_date_accepted     2005-06-23
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      8
_journal_page_first     i151
_journal_page_last     i152
_journal_paper_category     EI
_journal_coeditor_code     WM6075
_publ_contact_author_name     'Professor Dr G. Meyer'
_publ_contact_author_address
;
Institut fur Anorganische Chemie
Universitat zu Koln
Greinstrasse 6
D-50939 Koln
Germany
;
_publ_contact_author_email     gerd.meyer@uni-koeln.de
_publ_contact_author_fax     '+49 221 470 5083'
_publ_contact_author_phone     '+49 221 470 3262'
_publ_section_title
;
Yttrium triiodide, YI₃
;
loop_
    _publ_author_name
    _publ_author_address
    'Jongen, Liesbet'
;
Institut für Anorganische Chemie
Universität zu Köln
Greinstraße 6
D-50939 Köln
Germany
;
    'Meyer, Gerd'
;
Institut für Anorganische Chemie
Universität zu Köln
Greinstraße 6
D-50939 Köln
Germany
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Yttrium triiodide
;
_chemical_name_common     'Yttrium iodide'
_chemical_formula_moiety     ?
_chemical_formula_sum     'I3 Y'
_chemical_formula_structural     'Y I3'
_chemical_formula_iupac     'Y I3'
_chemical_formula_weight     469.61
_chemical_melting_point     ?
_symmetry_cell_setting     hexagonal
_symmetry_space_group_name_H-M     'R -3'
_symmetry_space_group_name_Hall     '-R 3'
_space_group_crystal_system     trigonal
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-y, x-y, z'
    '-x+y, -x, z'
    'x+2/3, y+1/3, z+1/3'
    '-y+2/3, x-y+1/3, z+1/3'
    '-x+y+2/3, -x+1/3, z+1/3'
    'x+1/3, y+2/3, z+2/3'
    '-y+1/3, x-y+2/3, z+2/3'
    '-x+y+1/3, -x+2/3, z+2/3'
    '-x, -y, -z'
    'y, -x+y, -z'
    'x-y, x, -z'
    '-x+2/3, -y+1/3, -z+1/3'
    'y+2/3, -x+y+1/3, -z+1/3'
    'x-y+2/3, x+1/3, -z+1/3'
    '-x+1/3, -y+2/3, -z+2/3'
    'y+1/3, -x+y+2/3, -z+2/3'
    'x-y+1/3, x+2/3, -z+2/3'
_cell_length_a     7.4864(12)
_cell_length_b     7.4864(12)
_cell_length_c     20.880(6)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     120.00
_cell_volume     1013.5(4)
_cell_formula_units_Z     6
_cell_measurement_reflns_used     6289
_cell_measurement_theta_min     2.94
_cell_measurement_theta_max     29.25
_cell_measurement_temperature     293(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     4.617
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1188
_exptl_absorpt_coefficient_mu     22.195
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details
;
[X-RED (Stoe & Cie, 2001), after optimizing the crystal shape using
X-SHAPE (Stoe & Cie, 1999)]
;
_exptl_absorpt_correction_T_min     0.0234
_exptl_absorpt_correction_T_max     0.2044
_exptl_special_details
;
A suitable single crystal was carefully selected under a polarizing microscope
and mounted in a glass capillary. The scattering intensities were collected
with an imaging-plate diffractometer (IPDS I, Stoe & Cie) equipped with a
fine-focus sealed-tube X-ray source (Mo Kα, λ = 0.71073 Å) operating at
50 kV and 40 mA. Intensity data for YI₃ were collected at 293 K by φ scans
in 142 frames in the 2θ range 2.93--52.00°. Structure solution and refinement
were carried out using the program SHELXL97 (Sheldrick, 1997). A numerical
absorption correction (X-RED (Stoe & Cie, 2001) was applied after optimisation
of the crystal shape (X-SHAPE (Stoe & Cie, 1999)). The final difference maps
were free of any chemically significant features. The refinement was based on
F² for ALL reflections.
;
_diffrn_ambient_temperature     293(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     'Stoe IPDS-I'
_diffrn_measurement_method     φ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     3717
_diffrn_reflns_av_R_equivalents     0.1221
_diffrn_reflns_av_sigmaI/netI     0.0440
_diffrn_reflns_theta_min     2.93
_diffrn_reflns_theta_max     25.98
_diffrn_reflns_theta_full     25.98
_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     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -25
_diffrn_reflns_limit_l_max     25
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_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     448
_reflns_number_gt     409
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0347
_refine_ls_R_factor_gt     0.0317
_refine_ls_wR_factor_gt     0.0869
_refine_ls_wR_factor_ref     0.0897
_refine_ls_goodness_of_fit_ref     1.080
_refine_ls_restrained_S_all     1.080
_refine_ls_number_reflns     448
_refine_ls_number_parameters     14
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     .
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
           'w = 1/[σ²(Fo²)+(0.0446P)²+2.737P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     ?
_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     1.155
_refine_diff_density_min     -1.053
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_extinction_coef     0.022(3)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'Y' 'Y' -2.7962 3.5667
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'I' 'I' -0.4742 1.8119
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'X-AREA (Stoe & Cie, 2001)'
_computing_cell_refinement     'X-AREA'
_computing_data_reduction     'X-RED (Stoe & Cie, 2001)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 2001)'
_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
    I -0.01189(6) 0.66558(5) 0.08312(2) 0.0317(3) Uani d . 1 . . I
    Y 0.0000 1.0000 0.16627(4) 0.0264(4) Uani d S 1 . . Y
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
    I 0.0342(4) 0.0257(4) 0.0326(4) 0.0130(2) 0.00833(14) 0.00020(14)
    Y 0.0238(4) 0.0238(4) 0.0315(6) 0.0119(2) 0.000 0.000
_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
    I Y 13_465 3.0108(7) no
    I Y . 3.0112(7) no
    Y I 14_455 3.0108(7) yes
    Y I 13_465 3.0108(7) no
    Y I 15_565 3.0108(7) no
    Y I 3_465 3.0112(7) yes
    Y I 2_675 3.0112(7) 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_3
    _geom_angle
    _geom_angle_publ_flag
    Y I Y 13_465 . 91.739(17) no
    I Y I 14_455 13_465 89.52(2) yes
    I Y I 14_455 15_565 89.52(2) no
    I Y I 13_465 15_565 89.52(2) no
    I Y I 14_455 . 92.21(2) yes
    I Y I 13_465 . 88.261(17) no
    I Y I 15_565 . 177.171(15) no
    I Y I 14_455 3_465 177.171(15) no
    I Y I 13_465 3_465 92.21(2) no
    I Y I 15_565 3_465 88.260(17) no
    I Y I . 3_465 90.08(2) yes
    I Y I 14_455 2_675 88.260(17) no
    I Y I 13_465 2_675 177.172(15) no
    I Y I 15_565 2_675 92.21(2) no
    I Y I . 2_675 90.08(2) no
    I Y I 3_465 2_675 90.08(2) no
