Refinement of the crystal structure of neodymium palladium phosphide, NdPdP
Volodymyr Babizhetskyy; Stepan Oryshchyn; Olga Zhak; Oleg Lysyy; Arndt Simon; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 1–; doi:

data_8103183
_publ_section_title
;
 Refinement of the crystal structure of neodymium palladium phosphide,
 NdPdP
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'Nd P Pd'
_chemical_formula_weight         293.4
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-03-01T10:00:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            24
_cell_length_a                   4.206(1)
_cell_length_b                   4.206(1)
_cell_length_c                   7.653(2)
_cell_measurement_temperature    293(2)
_cell_volume                     117.25(5)
_computing_cell_refinement       'IPDS package (STOE), Darmstadt, 1997).'
_computing_data_collection       'IPDS package (STOE), Darmstadt, 1997).'
_computing_data_reduction        'IPDS package (STOE), Darmstadt, 1997).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE IPDS 1'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2128
_diffrn_reflns_reduction_process 'IPDS package (STOE), Darmstadt, 1997).'
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    15.772
_exptl_absorpt_correction_T_max  0.668639
_exptl_absorpt_correction_T_min  0.199855
_exptl_absorpt_correction_type   SHXABS
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    7.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism-like
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.061
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.006
_refine_diff_density_max         3.626
_refine_diff_density_min         -2.126
_refine_ls_extinction_coef       0.106(14)
_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   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0555P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0809
_cod_data_source_file            710050.cff
_cod_data_source_block           NdPdP
_cod_original_cell_volume        117.3(1)
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               8103183