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_4104230
_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_sum            'As3 Ca Fe4'
_chemical_formula_weight         488.24
_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                   11.8656(7)
_cell_length_b                   3.7322(2)
_cell_length_c                   11.5622(7)
_cell_measurement_reflns_used    10648
_cell_measurement_temperature    80.0(3)
_cell_measurement_theta_max      34.87
_cell_measurement_theta_min      3.43
_cell_volume                     512.03(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80.0(3)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1095
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7371
_diffrn_reflns_theta_full        34.87
_diffrn_reflns_theta_max         34.87
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    31.178
_exptl_absorpt_correction_T_max  0.9107
_exptl_absorpt_correction_T_min  0.0904
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-Shape
_exptl_crystal_density_diffrn    6.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.762
_refine_diff_density_rms         0.398
_refine_ls_extinction_coef       0.0026(5)
_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   1.186
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0295P)^2^+3.9525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                1160
_reflns_number_total             1240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900534h_si_001_3.cif
_cod_data_source_block           CaFe4As3_80
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4104230