Identifying a Structural Preference in Reduced Rare-Earth Metal Halides by Combining Experimental and Computational Techniques
Simon Steinberg; Jakoah Brgoch; Gordon J. Miller; Gerd Meyer; Inorganic Chemistry 51 (2012) 11356–11364; doi:10.1021/ic300838a

data_4330782
_publ_contact_author
;
        Prof. Dr. Gordon J. Miller
        3659 Gilman Hall
        Department of Chemistry
        Iowa State University
        Ames, IA 50011
        United states of America
;
_publ_contact_author_email       gmiller@iastate.edu
_publ_contact_author_fax         '001 515 294 9623'
_publ_contact_author_phone       '001 515 294 6063'
_publ_section_title
;
 Identifying a Structural Preference in Reduced Rare-Earth Metal Halides
 by Combining Experimental and Computational Techniques
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11356
_journal_page_last               11364
_journal_paper_doi               10.1021/ic300838a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Ir Br3 La3'
_chemical_formula_sum            'Br3 Ir La3'
_chemical_formula_weight         848.66
_chemical_name_common            IrLa3Br3
_chemical_name_systematic
;
Trilanthanum Iridum Tribromide
;
_space_group_IT_number           214
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I 41 3 2'
_atom_sites_solution_hydrogens   none
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.1738(19)
_cell_length_b                   12.1738(19)
_cell_length_c                   12.1738(19)
_cell_measurement_reflns_used    1559
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      1.9
_cell_volume                     1804.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'IPDS I (SToe & Cie)'
_diffrn_measurement_method       '\f scans'
_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  0.1386
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8462
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    41.814
_exptl_absorpt_correction_T_max  0.0597
_exptl_absorpt_correction_T_min  0.0138
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
X-Shape 1.06, Crystal Optimisation for numerical Absorption Correction
(C), Stoe & Cie GmbH, Darmstadt, 1999.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.249
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.314
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.380
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(10)
_refine_ls_extinction_coef       0.00168(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                271
_reflns_number_total             370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300838a_si_001_1.cif
_cod_data_source_block           IrLa3Br3
_cod_database_code               4330782