Holmium dodecaiodidoiron-<i>octahedro</i>-hexaholmium, {FeHo~6~}I~12~Ho
Daub, Kathrin; Meyer, Gerd; Acta Crystallographica Section E 65 (2009) i9–; doi:10.1107/S1600536809001640

data_2220940
_publ_section_title
;
 Holmium dodecaiodidoiron-<i>octahedro</i>-hexaholmium,
 {FeHo~6~}I~12~Ho
;
_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       \w
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.047P)^2^] where P=(Fo^2^+2Fc^2^)/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>2\s(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