Ternary palladium ‒ Group 12 metal compounds of the Pd5TlAs-type: A case study
Zakharova, Elena Yu.; Dobroljubov, Egor O.; Kazakov, Sergey M.; Khrustalev, Victor N.; Kuznetsov, Alexey N.; Journal of Solid State Chemistry 276 (2019) 217–225; doi:10.1016/j.jssc.2019.05.009

data_1563788
_publ_section_title
;
 Ternary palladium -- Group 12 metal compounds of the Pd5TlAs-type: A case
 study
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              217
_journal_page_last               225
_journal_paper_doi               10.1016/j.jssc.2019.05.009
_journal_volume                  276
_journal_year                    2019
_chemical_formula_moiety         'Pd5 Se Zn'
_chemical_formula_sum            'Pd5 Se Zn'
_chemical_formula_weight         676.35
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.9360(6)
_cell_length_b                   3.9360(6)
_cell_length_c                   6.9130(14)
_cell_measurement_reflns_used    300
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      6.0
_cell_volume                     107.10(3)
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        iMosflm
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.800
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80246
_diffrn_reflns_av_R_equivalents  0.1197
_diffrn_reflns_av_unetI/netI     0.1216
_diffrn_reflns_Laue_measured_fraction_full 0.800
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            490
_diffrn_reflns_point_group_measured_fraction_full 0.800
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        28.782
_diffrn_reflns_theta_max         30.863
_diffrn_reflns_theta_min         5.851
_exptl_absorpt_coefficient_mu    46.968
_exptl_absorpt_correction_T_max  0.360
_exptl_absorpt_correction_T_min  0.060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    10.487
_exptl_crystal_description       prism
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.808
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.376
_refine_ls_extinction_coef       0.030(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   0.915
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         81
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                79
_reflns_number_total             81
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2019-276-217.cif
_cod_data_source_block           Pd5ZnSe
_cod_original_cell_volume        107.10(4)
_cod_database_code               1563788
_shelx_estimated_absorpt_t_min   0.135
_shelx_estimated_absorpt_t_max   0.449
_shelxl_version_number           2013-4
_shelx_res_checksum              8064
_shelx_hkl_checksum              57736