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_4335664
_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         Pr2Zn5Sn
_chemical_formula_sum            'Pr2 Sn Zn5'
_chemical_formula_weight         727.36
_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                   4.4756(5)
_cell_length_b                   16.5640(18)
_cell_length_c                   9.0747(10)
_cell_measurement_reflns_used    1675
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      4.92
_cell_volume                     672.74(13)
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0139
_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            4076
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    35.205
_exptl_absorpt_correction_T_max  0.5395
_exptl_absorpt_correction_T_min  0.4181
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    7.181
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.881
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0154
_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^)+(0.0205P)^2^+0.5108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0360
_refine_ls_wR_factor_ref         0.0374
_reflns_number_gt                382
_reflns_number_total             421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401339v_si_002_3.cif
_cod_data_source_block           III
_cod_database_code               4335664