Praseodymium dodecaiodo-ferro-<i>octahedro</i>-hexapraseodymium, Pr~7~I~12~Fe
Palasyuk, Andriy; Pantenburg, Ingo; Meyer, Gerd; Acta Crystallographica Section E 62 (2006) i61–i63; doi:10.1107/S1600536806005113

data_2208449
_publ_section_title
;
 Praseodymium dodecaiodo-ferro-<i>octahedro</i>-hexapraseodymium,
 Pr~7~I~12~Fe
;
_journal_coeditor_code           WM6136
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i61
_journal_page_last               i63
_journal_paper_doi               10.1107/S1600536806005113
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'Fe I12 Pr7'
_chemical_formula_structural     'Pr (Pr6 Fe) I12'
_chemical_formula_sum            'Fe I12 Pr7'
_chemical_formula_weight         2565.02
_chemical_name_systematic
;
Heptapraseodymium iron 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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.8296(10)
_cell_length_b                   15.8296(10)
_cell_length_c                   10.7833(6)
_cell_measurement_reflns_used    13127
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.18
_cell_measurement_theta_min      2.40
_cell_volume                     2340.0(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_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 and \f'
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13579
_diffrn_reflns_theta_full        32.18
_diffrn_reflns_theta_max         32.18
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    23.019
_exptl_absorpt_correction_T_max  0.3240
_exptl_absorpt_correction_T_min  0.0271
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[X-SHAPE (Stoe & Cie, 1999) and X-RED (Stoe & Cie, 2001)]'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             3225
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.541
_refine_diff_density_min         -5.982
_refine_ls_extinction_coef       0.00067(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         1829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0261P)^2^+153.022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                1593
_reflns_number_total             1829
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6136.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2208449
_cod_database_fobs_code          2208449