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_4321479
_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_moiety         'P1.50 Pd2 Zr1.50'
_chemical_formula_sum            'P1.5 Pd2 Zr1.5'
_chemical_formula_weight         396.09
_chemical_name_common            'zirconium palladium phosphide'
_chemical_name_systematic        'zirconium palladium phosphide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            8
_cell_length_a                   16.387(2)
_cell_length_b                   3.8258(5)
_cell_length_c                   9.9788(14)
_cell_measurement_reflns_used    6726
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.49
_cell_measurement_theta_min      2.39
_cell_volume                     625.60(14)
_computing_cell_refinement       'Bruker SAINT 5.0'
_computing_data_collection       'Bruker SMART 5.051'
_computing_data_reduction        'Bruker SAINT 5.0'
_computing_molecular_graphics    'ATOMS 4.0'
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.1044
_diffrn_reflns_av_sigmaI/netI    0.1207
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4896
_diffrn_reflns_theta_full        32.49
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    16.675
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 5.1'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.004
_refine_diff_density_max         2.503
_refine_diff_density_min         -2.865
_refine_diff_density_rms         0.601
_refine_ls_extinction_coef       0.00035(7)
_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   0.853
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0223P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                756
_reflns_number_total             1250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0006551_2.cif
_cod_data_source_block           Zr3Pd4P3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        625.62(15)
_cod_original_formula_sum        'P1.50 Pd2 Zr1.50'
_cod_database_code               4321479