Investigation of the compound La5Zn2−xPb1 + x (x = 0.20–0.32)
Oshchapovsky, Igor; Pavlyuk, Volodymyr; Dmytriv, Grygoriy; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 83–84; doi:10.1515/ncrs-2017-0173

data_8106052
_publ_section_title
;
 Investigation of the compound La5Zn2&#x2212;xPb1 + x (x = 0.20--0.32)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              83
_journal_page_last               84
_journal_paper_doi               10.1515/ncrs-2017-0173
_journal_volume                  233
_journal_year                    2018
_chemical_absolute_configuration .
_chemical_formula_moiety         'La5 Pb1.197 Zn1.803'
_chemical_formula_sum            'La5 Pb1.197 Zn1.803'
_chemical_formula_weight         1060.4
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1673(12)
_cell_length_b                   8.1673(12)
_cell_length_c                   15.367(3)
_cell_measurement_reflns_used    5454
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.65
_cell_volume                     1025.1(3)
_computing_cell_refinement       'X-AREA [1]'
_computing_data_collection       X-AREA[1]
_computing_data_reduction        'X-RED [1]'
_computing_molecular_graphics    'DIAMOND [4], VESTA [5]'
_computing_publication_material  'publCIF [6], enCIFer[7]'
_computing_structure_refinement  'Jana2006 [3]'
_computing_structure_solution    'SUPERFLIP [2]'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'STOE IPDS IIT  diffractometer'
_diffrn_measurement_device_type  diffractometer
_diffrn_measurement_method       '\w  scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4243
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         2.65
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    43.986
_exptl_absorpt_correction_T_max  0.3041
_exptl_absorpt_correction_T_min  0.0580
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE & X-RED (Stoe & Cie, 2006)'
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    6.8713
_exptl_crystal_description       'irregular platelet'
_exptl_crystal_F_000             1749
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.38
_refine_diff_density_min         -1.84
_refine_ls_extinction_coef       340(50)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.22
_refine_ls_goodness_of_fit_ref   2.19
_refine_ls_number_constraints    0
_refine_ls_number_parameters     17
_refine_ls_number_reflns         332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.0353
_refine_ls_shift/su_mean         0.0142
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0441
_reflns_number_gt                321
_reflns_number_total             332
_reflns_threshold_expression     I>3\s(I)
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_cod_data_source_block           I
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_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n