Synthesis and Structural Characterization of RE7Zn21Tt2 (RE = La-Nd; Tt = Ge, Sn, and Pb): New Structure Type Among the Polar Intermetallic Phases
Nian-Tzu Suen; Svilen Bobev; Inorganic Chemistry 52 (2013) 12731–12740; doi:10.1021/ic4019844

data_4336619
_publ_section_title
;
 Synthesis and Structural Characterization of RE7Zn21Tt2 (RE = La-Nd; Tt =
 Ge, Sn, and Pb): New Structure Type Among the Polar Intermetallic Phases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12731
_journal_page_last               12740
_journal_paper_doi               10.1021/ic4019844
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         Nd7Zn21.54Sn1.46
_chemical_formula_sum            'Nd7 Sn1.46 Zn21.54'
_chemical_formula_weight         2591.3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a 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            2
_cell_length_a                   15.5177(4)
_cell_length_b                   17.1961(13)
_cell_length_c                   4.4503(14)
_cell_measurement_reflns_used    5285
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.70
_cell_measurement_theta_min      2.63
_cell_volume                     1187.5(4)
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            14063
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    37.733
_exptl_absorpt_correction_T_max  0.2542
_exptl_absorpt_correction_T_min  0.2105
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    7.247
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2279
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0.00077(3)
_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   1.101
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0154
_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^)+(0.0123P)^2^+1.3609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0310
_refine_ls_wR_factor_ref         0.0317
_reflns_number_gt                1321
_reflns_number_total             1388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4019844_si_002_07.cif
_cod_data_source_block           NdZnSn
_cod_database_code               4336619