Ternary early-transition-metal palladium pnictides Zr3Pd4P3, Hf3Pd4P3, HfPdSb, and Nb5Pd4P4
Meitian Wang; Robert McDonald; Arthur Mar; Inorganic Chemistry 39 (2000) 4936–4941; doi:10.1021/ic0006551

data_6000047
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
_publ_contact_author_email       arthur.mar@ualberta.ca
_publ_contact_author_fax         '(780) 492-8231'
_publ_contact_author_name        'Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
 Ternary early-transition-metal palladium pnictides Zr3Pd4P3, Hf3Pd4P3,
 HfPdSb, and Nb5Pd4P4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4936
_journal_page_last               4941
_journal_paper_doi               10.1021/ic0006551
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'Nb5 P4 Pd4'
_chemical_formula_weight         1014.03
_chemical_name_systematic        'niobium palladium phosphide'
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   10.3059(12)
_cell_length_b                   10.3059(12)
_cell_length_c                   3.6372(5)
_cell_measurement_reflns_used    689
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.4
_cell_measurement_theta_min      2.8
_cell_volume                     386.31(8)
_computing_cell_refinement       'Bruker SMART 5.0'
_computing_data_collection       'Bruker SMART 5.051'
_computing_data_reduction        'Bruker SMART 5.0'
_computing_molecular_graphics    'ATOMS 5.0'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4/RA/SMART 1000 CCD'
_diffrn_measurement_method       '\f rotations (0.3 deg), \w scans (0.3 deg)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1609
_diffrn_reflns_theta_full        32.42
_diffrn_reflns_theta_max         32.42
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    16.945
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 5.1'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.717
_exptl_crystal_description       plate
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.024
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.002
_refine_diff_density_max         2.373
_refine_diff_density_min         -2.033
_refine_diff_density_rms         0.517
_refine_ls_extinction_coef       0.0012(2)
_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   0.879
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                281
_reflns_number_total             395
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               6000047