CaFe4As3: A Metallic Iron Arsenide with Anisotropic Magnetic and Charge-Transport Properties
Iliya Todorov; Duck Young Chung; Christos D. Malliakas; Quing'an Li; Thomas Bakas; Alexios Douvalis; Giancarlo Trimarchi; Kenneth Gray; John F. Mitchell; Arthur J. Freeman; Mercouri G. Kanatzidis; Journal of the American Chemical Society 131 (2009) 5405–5407; doi:10.1021/ja900534h

data_4104228
_publ_section_title
;
 CaFe4As3: A Metallic Iron Arsenide with Anisotropic Magnetic and
 Charge-Transport Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5405
_journal_page_last               5407
_journal_paper_doi               10.1021/ja900534h
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         CaFe4As3
_chemical_formula_sum            'As3 Ca Fe4'
_chemical_formula_weight         488.23
_chemical_name_common            CaFe4As3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'Mercouri G. Kanatzidis'
_audit_contact_author_address
;
   Department of Chemistry
     2145 Sheridan Road
   Northwestern University
   Evanston, IL 60208-3113
           USA
;
_audit_contact_author_email      m-kanatzidis@northwestern.edu
_audit_contact_author_fax        847-491-5937
_audit_contact_author_phone      847-467-1541
_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                   11.8953(12)
_cell_length_b                   3.7430(3)
_cell_length_c                   11.6100(10)
_cell_measurement_reflns_used    5839
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.15
_cell_measurement_theta_min      3.85
_cell_volume                     516.92(8)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'CrystalMaker 1.3.4, 2006)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'sealed X-ray tube, long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1001
_diffrn_reflns_theta_full        32.16
_diffrn_reflns_theta_max         32.16
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    30.883
_exptl_absorpt_correction_T_max  0.8396
_exptl_absorpt_correction_T_min  0.6497
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.917
_refine_diff_density_min         -1.786
_refine_diff_density_rms         0.399
_refine_ls_extinction_coef       0.0193(7)
_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   0.843
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0356P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                717
_reflns_number_total             1001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900534h_si_001_1.cif
_cod_data_source_block           CaFe4As3_293
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4104228