La6Br10Fe: A La6Fe Octahedron with a Mixed M6X12/M6X8 Type Environment
Chong Zheng; Hansjürgen Mattausch; Constantin Hoch; Arndt Simon; Inorganic Chemistry 47 (2008) 2356–2361; doi:10.1021/ic701229q

data_4304011
_publ_section_title
;
La6Br10Fe: A La6Fe Octahedron with a Mixed M6X12/M6X8 Type Environment
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2356
_journal_page_last               2361
_journal_paper_doi               10.1021/ic701229q
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Br10 Fe La6'
_chemical_formula_weight         1688.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_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            4
_cell_length_a                   8.2546(12)
_cell_length_b                   8.2546(12)
_cell_length_c                   30.033(6)
_cell_measurement_reflns_used    1301
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      1.45
_cell_volume                     2046.4(6)
_computing_cell_refinement       'Stoe IPDS Software Package (Stoe 2006)'
_computing_data_collection       'Stoe IPDS Software Package (Stoe 2006)'
_computing_data_reduction        'Stoe IPDS Software Package (Stoe 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            27112
_diffrn_reflns_theta_full        24.20
_diffrn_reflns_theta_max         24.20
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.248
_exptl_absorpt_correction_T_max  0.91064
_exptl_absorpt_correction_T_min  0.50453
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Face Index by Stoe IPDS Software'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.758
_refine_diff_density_min         -1.474
_refine_diff_density_rms         0.365
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         6585
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+47.6292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                6529
_reflns_number_total             6585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701229q-file008.cif
_cod_data_source_block           cz18i
_cod_database_code               4304011