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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      #
# 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                #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Cerium palladium indide
;
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'Ce In Pd'
_chemical_formula_iupac     'Ce Pd In'
_chemical_formula_weight     361.34
_chemical_melting_point     ?
_symmetry_cell_setting     hexagonal
_symmetry_space_group_name_H-M     'P -6 2 m'
_symmetry_space_group_name_Hall     'P -6 -2'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    'x, y, -z'
    'y, x, z'
    'y, x, -z'
    'x-y, -y, -z'
    'x-y, -y, z'
    '-x, -x+y, z'
    '-x, -x+y, -z'
    '-y, x-y, z'
    '-y, x-y, -z'
    '-x+y, -x, -z'
    '-x+y, -x, z'
_cell_length_a     7.7036(15)
_cell_length_b     7.7036(15)
_cell_length_c     4.0190(14)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     120.00
_cell_volume     206.56(9)
_cell_formula_units_Z     3
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     7.27
_cell_measurement_theta_max     18.92
_cell_measurement_temperature     293(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     'metallic dark grey'
_exptl_crystal_size_max     0.09
_exptl_crystal_size_mid     0.03
_exptl_crystal_size_min     0.03
_exptl_crystal_density_diffrn     8.715
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     459
_exptl_absorpt_coefficient_mu     30.631
_exptl_absorpt_correction_type     psi-scan
_exptl_absorpt_process_details     '(North et al., 1968)'
_exptl_absorpt_correction_T_min     0.2845
_exptl_absorpt_correction_T_max     0.3933
_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     'Enraf--Nonius CAD-4'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     551
_diffrn_reflns_av_R_equivalents     0.0773
_diffrn_reflns_av_sigmaI/netI     0.0667
_diffrn_reflns_theta_min     3.05
_diffrn_reflns_theta_max     27.05
_diffrn_reflns_theta_full     27.05
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     5
_diffrn_standards_number     1
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     120
_diffrn_standards_decay_%     1
_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. andis
 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     195
_reflns_number_gt     171
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0491
_refine_ls_R_factor_gt     0.0397
_refine_ls_wR_factor_gt     0.1036
_refine_ls_wR_factor_ref     0.1122
_refine_ls_goodness_of_fit_ref     0.795
_refine_ls_restrained_S_all     0.795
_refine_ls_number_reflns     195
_refine_ls_number_parameters     13
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                     'w = 1/[σ²(Fo²)+(0.1P)²] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     none
_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     1.589
_refine_diff_density_min     -1.902
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 118 Friedel pairs'
_refine_ls_abs_structure_Flack     0.38(14)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'Ce' 'Ce' -0.2486 2.6331
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'In' 'In' -0.7276 1.3100
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Pd' 'Pd' -0.9988 1.0072
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_cell_refinement     'CAD-4 EXPRESS'
_computing_data_reduction     'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 1998)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
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
    In 0.2487(4) 0.0000 0.5000 0.0082(7) Uani d S 1 . . In
    Ce 0.5868(3) 0.0000 0.0000 0.0086(7) Uani d S 1 . . Ce
    Pd1 0.3333 0.6667 0.5000 0.0081(8) Uani d S 1 . . Pd
    Pd2 0.0000 0.0000 0.0000 0.0093(11) Uani d S 1 . . Pd
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
    In 0.0105(11) 0.0089(15) 0.0047(13) 0.0044(7) 0.000 0.000
    Ce 0.0104(10) 0.0113(12) 0.0045(10) 0.0057(6) 0.000 0.000
    Pd1 0.0096(11) 0.0096(11) 0.0050(19) 0.0048(6) 0.000 0.000
    Pd2 0.0105(15) 0.0105(15) 0.007(3) 0.0053(8) 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
    In Pd2 . 2.777(2) y
    In Pd2 1_556 2.777(2) ?
    In Pd1 1_545 2.9484(19) y
    In Pd1 3 2.9484(19) ?
    In Ce 1_556 3.290(3) ?
    In Ce . 3.290(3) y
    In In 7 3.319(5) y
    In In 3 3.319(5) ?
    In Ce 3_545 3.4267(18) y
    In Ce 7_666 3.4267(18) ?
    In Ce 3_546 3.4267(18) ?
    In Ce 7_665 3.4267(18) ?
    Ce Pd1 3 3.0710(8) y
    Ce Pd1 1_544 3.0710(8) ?
    Ce Pd1 3_554 3.0710(8) ?
    Ce Pd1 1_545 3.0710(8) ?
    Ce Pd2 1_655 3.183(3) y
    Ce In 1_554 3.290(3) ?
    Ce In 3_655 3.4267(18) ?
    Ce In 7_654 3.4267(18) ?
    Ce In 3_654 3.4267(18) ?
    Ce In 7_655 3.4267(18) ?
    Ce Ce 1_554 4.0190(14) ?
    Pd1 In 1_565 2.9484(19) ?
    Pd1 In 3 2.9484(19) ?
    Pd1 In 7_665 2.9484(19) ?
    Pd1 Ce 3 3.0710(8) ?
    Pd1 Ce 1_566 3.0710(8) ?
    Pd1 Ce 3_556 3.0710(8) ?
    Pd1 Ce 1_565 3.0710(8) ?
    Pd1 Ce 7_665 3.0710(8) ?
    Pd1 Ce 7_666 3.0710(8) ?
    Pd2 In 7_554 2.777(2) ?
    Pd2 In 3 2.777(2) ?
    Pd2 In 7 2.777(2) ?
    Pd2 In 3_554 2.777(2) ?
    Pd2 In 1_554 2.777(2) ?
    Pd2 Ce 7_665 3.183(3) ?
    Pd2 Ce 1_455 3.183(3) ?
    Pd2 Ce 3_545 3.183(3) ?
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
    Pd2 In Pd2 . 1_556 92.73(8) ?
    Pd2 In Pd1 . 1_545 116.941(6) ?
    Pd2 In Pd1 1_556 1_545 116.941(6) ?
    Pd2 In Pd1 . 3 116.941(6) ?
data_global
_journal_date_recd_electronic     2004-04-01
_journal_date_accepted     2004-04-13
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2004
_journal_volume     60
_journal_issue      5
_journal_page_first     i64
_journal_page_last     i65
_journal_paper_category     EI
_publ_contact_author
;
           Dr. Anna I. Tursina
           Department of Chemistry
           Moscow State University
           Leninskie Gory
           199 992 Moscow
           Russia
;
_publ_contact_author_email     tursina@newmail.ru
_publ_contact_author_fax     '7 095 9390171'
_publ_contact_author_phone     '7 095 9391780'
_publ_section_title
;
Intermetallic CePdIn
;
loop_
    _publ_author_name
    _publ_author_address
    'Tursina, Anna I.'
;
Department of Chemistry,
Moscow State University,
Leninskie Gory,
119 992 Moscow, Russia
;
    'Nesterenko, Sergei N.'
;
Department of Chemistry,
Moscow State University,
Leninskie Gory,
119 992 Moscow, Russia
;
    'Seropegin, Yuri D.'
;
Department of Chemistry,
Moscow State University,
Leninskie Gory,
119 992 Moscow, Russia
;
