#------------------------------------------------------------------------------
#$Date: 2016-02-20 21:30:07 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/09/2220940.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220940
loop_
_publ_author_name
'Daub, Kathrin'
'Meyer, Gerd'
_publ_section_title
;
 Holmium dodecaiodidoiron-octahedro-hexaholmium,
 {FeHo₆}I₁₂Ho
;
_journal_coeditor_code           WM2215
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i9
_journal_paper_doi               10.1107/S1600536809001640
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Fe Ho7 I12'
_chemical_formula_moiety         'Fe Ho7 I12'
_chemical_formula_structural     '(Fe Ho6) I12 Ho'
_chemical_formula_sum            'Fe Ho7 I12'
_chemical_formula_weight         2733.16
_chemical_name_systematic
;
Iron heptadysprosium dodecaiodide
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.2973(17)
_cell_length_b                   15.2973(17)
_cell_length_c                   10.6252(16)
_cell_measurement_reflns_used    1775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      1.90
_cell_volume                     2153.3(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1147
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6920
_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    32.428
_exptl_absorpt_correction_T_max  0.0710
_exptl_absorpt_correction_T_min  0.0274
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             3393
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.360
_refine_diff_density_min         -2.440
_refine_ls_extinction_coef       0.00035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         1166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.047P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                861
_reflns_number_total             1166
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2215.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2220940
_cod_database_fobs_code          2220940
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'
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
Ho Ho1 1.15739(5) 0.04355(5) 0.63807(6) 0.0153(2) Uani d . 1 . .
Ho Ho2 1.0000 0.0000 1.0000 0.0213(4) Uani d S 1 . .
I I1 1.05135(6) -0.13025(7) 0.83941(7) 0.0190(2) Uani d . 1 . .
I I2 1.31674(7) 0.23705(7) 0.50663(8) 0.0242(3) Uani d . 1 . .
Fe Fe1 1.0000 0.0000 0.5000 0.0132(9) Uiso d S 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
Ho1 0.0155(3) 0.0161(3) 0.0147(3) 0.0083(3) -0.0004(2) -0.0002(2)
Ho2 0.0223(5) 0.0223(5) 0.0194(7) 0.0111(3) 0.000 0.000
I1 0.0202(5) 0.0195(5) 0.0183(4) 0.0106(4) -0.0006(3) 0.0010(3)
I2 0.0167(5) 0.0233(5) 0.0260(5) 0.0050(4) -0.0030(3) 0.0060(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 '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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Fe1 Ho1 I2 . . 100.19(3) no
Fe1 Ho1 I2 . 11_666 99.12(3) no
I2 Ho1 I2 . 11_666 89.813(17) no
Fe1 Ho1 I1 . . 98.41(3) no
I2 Ho1 I1 . . 161.02(3) no
I2 Ho1 I1 11_666 . 90.95(3) no
Fe1 Ho1 I1 . 2_645 97.93(3) no
I2 Ho1 I1 . 2_645 88.28(3) no
I2 Ho1 I1 11_666 2_645 162.91(3) no
I1 Ho1 I1 . 2_645 85.44(4) no
Fe1 Ho1 I2 . 13_756 177.02(3) no
I2 Ho1 I2 . 13_756 81.94(3) no
I2 Ho1 I2 11_666 13_756 82.92(3) no
I1 Ho1 I2 . 13_756 79.33(3) no
I1 Ho1 I2 2_645 13_756 80.00(3) no
Fe1 Ho1 Ho1 . 11_666 45.702(10) no
I2 Ho1 Ho1 . 11_666 99.07(3) no
I2 Ho1 Ho1 11_666 11_666 53.43(2) no
I1 Ho1 Ho1 . 11_666 96.59(2) no
I1 Ho1 Ho1 2_645 11_666 143.57(2) no
I2 Ho1 Ho1 13_756 11_666 136.24(3) no
Fe1 Ho1 Ho1 . 12_546 45.702(10) no
I2 Ho1 Ho1 . 12_546 54.50(2) no
I2 Ho1 Ho1 11_666 12_546 96.45(3) no
I1 Ho1 Ho1 . 12_546 144.05(2) no
I1 Ho1 Ho1 2_645 12_546 96.25(2) no
I2 Ho1 Ho1 13_756 12_546 136.44(2) no
Ho1 Ho1 Ho1 11_666 12_546 61.65(2) no
Fe1 Ho1 Ho1 . 3_765 44.298(10) no
I2 Ho1 Ho1 . 3_765 144.47(2) no
I2 Ho1 Ho1 11_666 3_765 96.42(3) no
I1 Ho1 Ho1 . 3_765 54.16(2) no
I1 Ho1 Ho1 2_645 3_765 94.97(2) no
I2 Ho1 Ho1 13_756 3_765 133.49(2) no
Ho1 Ho1 Ho1 11_666 3_765 59.176(12) no
Ho1 Ho1 Ho1 12_546 3_765 90.0 no
Fe1 Ho1 Ho1 . 2_645 44.298(10) no
I2 Ho1 Ho1 . 2_645 95.36(3) no
I2 Ho1 Ho1 11_666 2_645 143.40(2) no
I1 Ho1 Ho1 . 2_645 95.30(2) no
I1 Ho1 Ho1 2_645 2_645 53.68(2) no
I2 Ho1 Ho1 13_756 2_645 133.68(2) no
Ho1 Ho1 Ho1 11_666 2_645 90.0 no
Ho1 Ho1 Ho1 12_546 2_645 59.176(12) no
Ho1 Ho1 Ho1 3_765 2_645 60.0 no
I1 Ho2 I1 3_765 12_547 180.0 no
I1 Ho2 I1 3_765 10_757 88.96(2) no
I1 Ho2 I1 12_547 10_757 91.04(2) no
I1 Ho2 I1 3_765 . 91.04(2) no
I1 Ho2 I1 12_547 . 88.96(2) no
I1 Ho2 I1 10_757 . 180.0 no
I1 Ho2 I1 3_765 2_645 91.04(2) no
I1 Ho2 I1 12_547 2_645 88.96(2) no
I1 Ho2 I1 10_757 2_645 88.96(2) no
I1 Ho2 I1 . 2_645 91.04(2) no
I1 Ho2 I1 3_765 11_667 88.96(2) no
I1 Ho2 I1 12_547 11_667 91.04(2) no
I1 Ho2 I1 10_757 11_667 91.04(2) no
I1 Ho2 I1 . 11_667 88.96(2) no
I1 Ho2 I1 2_645 11_667 180.00(3) no
Ho2 I1 Ho1 . . 91.20(3) no
Ho2 I1 Ho1 . 3_765 90.83(3) no
Ho1 I1 Ho1 . 3_765 72.17(3) no
Ho1 I2 Ho1 . 12_546 72.07(3) no
Ho1 I2 Ho1 . 13_756 98.06(3) no
Ho1 I2 Ho1 12_546 13_756 170.08(3) no
Ho1 Fe1 Ho1 10_756 . 180.00(2) no
Ho1 Fe1 Ho1 10_756 12_546 91.403(19) no
Ho1 Fe1 Ho1 . 12_546 88.597(19) no
Ho1 Fe1 Ho1 10_756 2_645 88.597(19) no
Ho1 Fe1 Ho1 . 2_645 91.403(19) no
Ho1 Fe1 Ho1 12_546 2_645 88.597(19) no
Ho1 Fe1 Ho1 10_756 11_666 91.403(19) no
Ho1 Fe1 Ho1 . 11_666 88.597(19) no
Ho1 Fe1 Ho1 12_546 11_666 91.403(19) no
Ho1 Fe1 Ho1 2_645 11_666 180.0 no
Ho1 Fe1 Ho1 10_756 3_765 88.597(19) no
Ho1 Fe1 Ho1 . 3_765 91.403(19) no
Ho1 Fe1 Ho1 12_546 3_765 180.00(3) no
Ho1 Fe1 Ho1 2_645 3_765 91.404(19) no
Ho1 Fe1 Ho1 11_666 3_765 88.597(19) no
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
Ho1 Fe1 . 2.6056(7) no
Ho1 I2 . 3.0722(11) no
Ho1 I2 11_666 3.1144(11) no
Ho1 I1 . 3.1565(11) no
Ho1 I1 2_645 3.1758(11) no
Ho1 I2 13_756 3.3116(11) no
Ho1 Ho1 11_666 3.6394(11) no
Ho1 Ho1 12_546 3.6394(11) no
Ho1 Ho1 3_765 3.7297(12) no
Ho1 Ho1 2_645 3.7297(12) no
Ho2 I1 3_765 3.0106(9) no
Ho2 I1 12_547 3.0106(9) no
Ho2 I1 10_757 3.0106(9) no
Ho2 I1 . 3.0106(9) no
Ho2 I1 2_645 3.0106(9) no
Ho2 I1 11_667 3.0106(9) no
I1 Ho1 3_765 3.1758(11) no
I2 Ho1 12_546 3.1144(11) no
I2 Ho1 13_756 3.3116(11) no
Fe1 Ho1 10_756 2.6056(7) no
Fe1 Ho1 12_546 2.6056(7) no
Fe1 Ho1 2_645 2.6056(7) no
Fe1 Ho1 11_666 2.6056(7) no
Fe1 Ho1 3_765 2.6056(7) no
