Pentalanthanum zinc diplumbide, La~5~Zn~1{-~<i>x</i>}Pb~2+<i>x~</i> (<i>x</i> ≃0.6)
Oshchapovsky, Igor; Pavlyuk, Volodymyr; Dmytriv, Grygoriy; Harbrecht, Bernd; Acta Crystallographica Section E 70 (2014) i2–i3; doi:10.1107/S1600536813033618

data_2239099
_publ_section_title
;
 Pentalanthanum zinc diplumbide, La~5~Zn~1{-~<i>x</i>}Pb~2+<i>x~</i>
 (<i>x</i> \\simeq 0.6)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i2
_journal_page_last               i3
_journal_paper_doi               10.1107/S1600536813033618
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'La5 Pb2.606 Zn0.394'
_chemical_formula_sum            'La5 Pb2.606 Zn0.394'
_chemical_formula_weight         1259.40
_chemical_name_systematic
;
Pentalanthanum zinc diplumbide
;
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/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                   12.7630(18)
_cell_length_b                   12.7630(18)
_cell_length_c                   6.3680(13)
_cell_measurement_reflns_used    3933
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      4.52
_cell_volume                     1037.3(3)
_computing_cell_refinement       'XSCANS (Bruker, 1999)'
_computing_data_collection       'XSCANS (Bruker, 1999)'
_computing_data_reduction        'XSCANS (Bruker, 1999)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006) and <i>VESTA</i> (Momma & Izumi,
2008)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker P4 CCD'
_diffrn_measurement_method       '\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  0.1221
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3933
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         4.52
_exptl_absorpt_coefficient_mu    63.039
_exptl_absorpt_correction_T_max  0.525
_exptl_absorpt_correction_T_min  0.332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XSCANS; Bruker, 1999)'
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    8.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregularly shaped'
_exptl_crystal_F_000             2041.6
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.552
_refine_diff_density_min         -1.271
_refine_ls_extinction_coef       39E2(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+23.7905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                352
_reflns_number_total             365
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7160sup1.cf
_cod_data_source_block           I
_cod_database_code               2239099
_cod_database_fobs_code          2239099