The Ternary Silicide ZrPd3Si3, a Stacking Variant of the α-FeSi2and Re3B Structure Types
Wang, Meitian; Mar, Arthur; Chemistry of Materials 11 (1999) 3232–; doi:10.1021/cm990296b

data_4001641
_publ_section_title
;
 The Ternary Silicide ZrPd3Si3, a Stacking Variant of the \a-FeSi2and Re3B
 Structure Types
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3232
_journal_paper_doi               10.1021/cm990296b
_journal_volume                  11
_journal_year                    1999
_chemical_formula_sum            'Pd3 Si3 Zr'
_chemical_formula_weight         494.69
_chemical_name_common            'zirconium palladium silicide'
_chemical_name_systematic
; 

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;
_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_hydrogens   geom
_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                   3.8127(4)
_cell_length_b                   15.5510(10)
_cell_length_c                   7.0390(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      10.7
_cell_volume                     417.35(6)
_computing_cell_refinement       'CAD/PC (Enraf-Nonius)'
_computing_data_collection       'CAD/PC (Enraf-Nonius)'
_computing_data_reduction        XCAD4
_computing_molecular_graphics    'Bruker SHELXTL 5.1'
_computing_publication_material  'Bruker SHELXTL 5.1'
_computing_structure_refinement  'Bruker SHELXTL 5.1'
_computing_structure_solution    'Bruker SHELXTL 5.1'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'theta-two theta'
_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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3576
_diffrn_reflns_theta_full        34.89
_diffrn_reflns_theta_max         34.89
_diffrn_reflns_theta_min         2.62
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.795
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   'Gaussian face-indexed empirical'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.152
_refine_diff_density_min         -2.425
_refine_diff_density_rms         0.588
_refine_ls_extinction_coef       0.0126(4)
_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   1.189
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0227
_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^)+(0.0185P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                496
_reflns_number_total             543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm990296b.cif
_cod_data_source_block           cmcm
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               4001641