Synthesis, Structures, and Magnetic Properties of Rare-Earth Cobalt Arsenides, RCo2As2(R = La, Ce, Pr, Nd)
Thompson, Corey M.; Tan, Xiaoyan; Kovnir, Kirill; Garlea, V. Ovidiu; Gippius, Andrei A.; Yaroslavtsev, Alexander A.; Menushenkov, Alexey P.; Chernikov, Roman V.; Büttgen, Norbert; Krätschmer, Wolfgang; Zubavichus, Yan V.; Shatruk, Michael; Chemistry of Materials 26 (2014) 3825–; doi:10.1021/cm501522v

data_4001990
_publ_section_title
;
 Synthesis, Structures, and Magnetic Properties of Rare-Earth Cobalt
 Arsenides, RCo2As2(R = La, Ce, Pr, Nd)
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3825
_journal_paper_doi               10.1021/cm501522v
_journal_volume                  26
_journal_year                    2014
_chemical_formula_sum            'As2 Bi0.03 Co1.91 La0.97'
_chemical_formula_weight         403.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           manual
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.0494(3)
_cell_length_b                   4.0494(3)
_cell_length_c                   10.4987(8)
_cell_measurement_temperature    293(2)
_cell_volume                     172.15(2)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from \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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1214
_diffrn_reflns_theta_full        37.48
_diffrn_reflns_theta_max         37.48
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    41.267
_exptl_absorpt_correction_T_max  0.3707
_exptl_absorpt_correction_T_min  0.1909
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             351
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.404
_refine_diff_density_min         -3.068
_refine_diff_density_rms         0.402
_refine_ls_extinction_coef       0.027(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   1.229
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0193
_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^)+(0.0271P)^2^+0.2902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0456
_reflns_number_gt                157
_reflns_number_total             162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm501522v_si_002.cif
_cod_data_source_block
;
;
_cod_depositor_comments
'Adding full bibliography for 4001989--4001991.cif.'
_cod_original_sg_symbol_H-M      I4/mmm
_cod_database_code               4001990