Discovery of β-LnNiSb3 (Ln = La, Ce): Crystal Growth, Structure, and Magnetic and Transport Behavior
Evan Lyle Thomas; Dixie P. Gautreaux; Han-Oh Lee; Zachary Fisk; Julia Y. Chan; Inorganic Chemistry 46 (2007) 3010–3016; doi:10.1021/ic0615832

data_4307078
_publ_section_title
;
Discovery of \b-LnNiSb3 (Ln = La, Ce): Crystal Growth, Structure, and
Magnetic and Transport Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3010
_journal_page_last               3016
_journal_paper_doi               10.1021/ic0615832
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'La Ni Sb3'
_chemical_formula_sum            'La Ni Sb3'
_chemical_formula_weight         562.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.0970(2)
_cell_length_b                   6.1400(4)
_cell_length_c                   12.1270(4)
_cell_measurement_temperature    298(2)
_cell_volume                     975.20(7)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ' \w scans \k offsets'
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2677
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    28.573
_exptl_absorpt_correction_T_max  0.2396
_exptl_absorpt_correction_T_min  0.1749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    7.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate-shaped fragment'
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         7.528
_refine_diff_density_min         -5.625
_refine_diff_density_rms         1.159
_refine_ls_extinction_coef       0.0056(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   1.110
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0627
_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^)+(0.1403P)^2^+1.2064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1926
_reflns_number_gt                1264
_reflns_number_total             1491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0615832si20060821_115541.cif
_cod_data_source_block           shelxl
_cod_database_code               4307078