Ternary Rare-Earth Iron Arsenides RE12Fe57.5As41 (RE = La, Ce)
Stanislav S. Stoyko; Peter E. R. Blanchard; Arthur Mar; Inorganic Chemistry 49 (2010) 2325–2333; doi:10.1021/ic902231b

data_4315027
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
_publ_contact_author_email       arthur.mar@ualberta.ca
_publ_contact_author_fax         '(780) 492-8231'
_publ_contact_author_name        'Dr. Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
 Ternary Rare-Earth Iron Arsenides RE12Fe57.5As41 (RE = La, Ce)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2325
_journal_page_last               2333
_journal_paper_doi               10.1021/ic902231b
_journal_volume                  49
_journal_year                    2010
_chemical_formula_structural     'La24 Fe115 As82'
_chemical_formula_sum            'As82 Fe115 La24'
_chemical_formula_weight         15900.03
_chemical_name_common            'Lanthanum iron arsenide (12/57.5/41)'
_chemical_name_systematic        'Lanthanum iron arsenide (12/57.5/41)'
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'August 31, 2009'
_audit_creation_method           'manual editing of .cif file'
_audit_update_record
;
2009-08-31 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.8881(9)
_cell_length_b                   25.753(2)
_cell_length_c                   12.5436(10)
_cell_measurement_reflns_used    8082
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.89
_cell_measurement_theta_min      3.25
_cell_volume                     3517.2(5)
_computing_cell_refinement       'Bruker SAINT 7.06 (Bruker, 2004)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Platform/SMART 1000 CCD'
_diffrn_measurement_method       '\w 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  0.1898
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            80029
_diffrn_reflns_theta_full        33.17
_diffrn_reflns_theta_max         33.17
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    37.671
_exptl_absorpt_correction_T_max  0.1468
_exptl_absorpt_correction_T_min  0.0131
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'PLATON-ABSTOMPA (Alcock, 1970)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7064
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.069
_refine_diff_density_max         5.317
_refine_diff_density_min         -4.313
_refine_diff_density_rms         0.689
_refine_ls_extinction_coef       0.00019(2)
_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   0.970
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         7090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0369P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                4920
_reflns_number_total             7090
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic902231b_si_002.cif
_cod_data_source_block           LaFeAs
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               4315027