New Polar Intermetallic Phases RE2Zn5Tt (RE = La-Nd; Tt = Sn and Pb): Synthesis, Structure, Chemical Bonding, and Magnetic Properties
Nian-Tzu Suen; Svilen Bobev; Inorganic Chemistry 52 (2013) 9102–9110; doi:10.1021/ic401339v

data_4335667
_publ_section_title
;
 New Polar Intermetallic Phases RE2Zn5Tt (RE = La-Nd; Tt = Sn and Pb):
 Synthesis, Structure, Chemical Bonding, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9102
_journal_page_last               9110
_journal_paper_doi               10.1021/ic401339v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         Ce2Zn5Pb
_chemical_formula_sum            'Ce2 Pb Zn5'
_chemical_formula_weight         814.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m 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            4
_cell_length_a                   4.5140(12)
_cell_length_b                   16.751(4)
_cell_length_c                   9.159(2)
_cell_measurement_reflns_used    941
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.44
_cell_measurement_theta_min      3.30
_cell_volume                     692.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4238
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    53.945
_exptl_absorpt_correction_T_max  0.4272
_exptl_absorpt_correction_T_min  0.2856
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.810
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.163
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.316
_refine_ls_extinction_coef       0.00051(4)
_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   1.112
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0104P)^2^+10.6318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0404
_reflns_number_gt                379
_reflns_number_total             429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401339v_si_002_6.cif
_cod_data_source_block           VI
_cod_original_cell_volume        692.6(3)
_cod_database_code               4335667