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_4315028
_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     'Ce24 Fe115 As82'
_chemical_formula_sum            'As82 Ce24 Fe115'
_chemical_formula_weight         15929.07
_chemical_name_common            'Cerium iron arsenide (12/57.5/41)'
_chemical_name_systematic        'Cerium 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                   10.8376(8)
_cell_length_b                   25.6389(19)
_cell_length_c                   12.4701(9)
_cell_measurement_reflns_used    8116
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.35
_cell_measurement_theta_min      3.27
_cell_volume                     3465.0(4)
_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 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.1606
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            63149
_diffrn_reflns_theta_full        33.20
_diffrn_reflns_theta_max         33.20
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    38.724
_exptl_absorpt_correction_T_max  0.4944
_exptl_absorpt_correction_T_min  0.0291
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'PLATON-ABSTOMPA (Alcock, 1970)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7088
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.023
_refine_diff_density_max         5.374
_refine_diff_density_min         -5.143
_refine_diff_density_rms         0.779
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0593P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                5340
_reflns_number_total             6865
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic902231b_si_003.cif
_cod_data_source_block           CeFeAs
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               4315028