#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/31/8103183.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8103183
loop_
_publ_author_name
'Volodymyr Babizhetskyy'
'Stepan Oryshchyn'
'Olga Zhak'
'Oleg Lysyy'
'Arndt Simon'
_publ_section_title
;
 Refinement of the crystal structure of neodymium palladium phosphide,
 NdPdP
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0555P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z+1/2'
'y, -x+y, z+1/2'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z+1/2'
'x, x-y, -z+1/2'
'-x+y, y, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, -x, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z-1/2'
'-x, -x+y, z-1/2'
'x-y, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nd1 Nd 0.0000 0.0000 0.5000 0.0056(3) Uani 1 12 d S
Pd2 Pd -0.3333 0.3333 0.7500 0.0071(3) Uani 1 12 d S
P3 P -0.6667 0.6667 0.7500 0.0081(7) Uani 1 12 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.9556 0.6546 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.5012 1.9950 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P3 Nd1 Pd2 76.47(8) 13_466 .
P3 Nd1 P3 85.73(6) 13_466 13_456
Pd2 Nd1 P3 133.75(3) . 13_456
P3 Nd1 P3 94.27(6) 13_466 1_655
Pd2 Nd1 P3 46.25(3) . 1_655
P3 Nd1 P3 180.0 13_456 1_655
P3 Nd1 P3 180.0 13_466 1_645
Pd2 Nd1 P3 103.53(8) . 1_645
P3 Nd1 P3 94.27(6) 13_456 1_645
P3 Nd1 P3 85.73(6) 1_655 1_645
P3 Nd1 Pd2 133.75(3) 13_466 1_655
Pd2 Nd1 Pd2 85.73(6) . 1_655
P3 Nd1 Pd2 133.75(3) 13_456 1_655
P3 Nd1 Pd2 46.25(3) 1_655 1_655
P3 Nd1 Pd2 46.25(3) 1_645 1_655
P3 Nd1 Pd2 46.25(3) 13_466 13_456
Pd2 Nd1 Pd2 94.27(6) . 13_456
P3 Nd1 Pd2 46.25(3) 13_456 13_456
P3 Nd1 Pd2 133.75(3) 1_655 13_456
P3 Nd1 Pd2 133.75(3) 1_645 13_456
Pd2 Nd1 Pd2 180.0 1_655 13_456
P3 Nd1 Pd2 103.53(8) 13_466 13_556
Pd2 Nd1 Pd2 180.0 . 13_556
P3 Nd1 Pd2 46.25(3) 13_456 13_556
P3 Nd1 Pd2 133.75(3) 1_655 13_556
P3 Nd1 Pd2 76.47(8) 1_645 13_556
Pd2 Nd1 Pd2 94.27(6) 1_655 13_556
Pd2 Nd1 Pd2 85.73(6) 13_456 13_556
P3 Nd1 P3 85.73(6) 13_466 13_566
Pd2 Nd1 P3 133.75(3) . 13_566
P3 Nd1 P3 85.73(6) 13_456 13_566
P3 Nd1 P3 94.27(6) 1_655 13_566
P3 Nd1 P3 94.27(6) 1_645 13_566
Pd2 Nd1 P3 76.47(8) 1_655 13_566
Pd2 Nd1 P3 103.53(8) 13_456 13_566
Pd2 Nd1 P3 46.25(3) 13_556 13_566
P3 Nd1 P3 94.27(6) 13_466 1_545
Pd2 Nd1 P3 46.25(3) . 1_545
P3 Nd1 P3 94.27(6) 13_456 1_545
P3 Nd1 P3 85.73(6) 1_655 1_545
P3 Nd1 P3 85.73(6) 1_645 1_545
Pd2 Nd1 P3 103.53(8) 1_655 1_545
Pd2 Nd1 P3 76.47(8) 13_456 1_545
Pd2 Nd1 P3 133.75(3) 13_556 1_545
P3 Nd1 P3 180.0 13_566 1_545
P3 Nd1 Pd2 46.25(3) 13_466 13_566
Pd2 Nd1 Pd2 94.27(6) . 13_566
P3 Nd1 Pd2 103.53(8) 13_456 13_566
P3 Nd1 Pd2 76.47(8) 1_655 13_566
P3 Nd1 Pd2 133.75(3) 1_645 13_566
Pd2 Nd1 Pd2 94.27(6) 1_655 13_566
Pd2 Nd1 Pd2 85.73(6) 13_456 13_566
Pd2 Nd1 Pd2 85.73(6) 13_556 13_566
P3 Nd1 Pd2 46.25(3) 13_566 13_566
P3 Nd1 Pd2 133.75(3) 1_545 13_566
P3 Nd1 Pd2 133.75(3) 13_466 1_545
Pd2 Nd1 Pd2 85.73(6) . 1_545
P3 Nd1 Pd2 76.47(8) 13_456 1_545
P3 Nd1 Pd2 103.53(8) 1_655 1_545
P3 Nd1 Pd2 46.25(3) 1_645 1_545
Pd2 Nd1 Pd2 85.73(6) 1_655 1_545
Pd2 Nd1 Pd2 94.27(6) 13_456 1_545
Pd2 Nd1 Pd2 94.27(6) 13_556 1_545
P3 Nd1 Pd2 133.75(3) 13_566 1_545
P3 Nd1 Pd2 46.25(3) 1_545 1_545
Pd2 Nd1 Pd2 180.0 13_566 1_545
P3 Pd2 P3 120.0 1_655 1_545
P3 Pd2 P3 120.0 1_655 .
P3 Pd2 P3 120.0 1_545 .
P3 Pd2 Nd1 66.875(13) 1_655 .
P3 Pd2 Nd1 66.875(13) 1_545 .
P3 Pd2 Nd1 141.77(4) . .
P3 Pd2 Nd1 141.77(4) 1_655 1_455
P3 Pd2 Nd1 66.875(13) 1_545 1_455
P3 Pd2 Nd1 66.875(13) . 1_455
Nd1 Pd2 Nd1 85.73(6) . 1_455
P3 Pd2 Nd1 66.875(13) 1_655 2_565
P3 Pd2 Nd1 141.77(4) 1_545 2_565
P3 Pd2 Nd1 66.875(13) . 2_565
Nd1 Pd2 Nd1 133.75(3) . 2_565
Nd1 Pd2 Nd1 133.75(3) 1_455 2_565
P3 Pd2 Nd1 66.875(13) 1_655 2
P3 Pd2 Nd1 66.875(13) 1_545 2
P3 Pd2 Nd1 141.77(4) . 2
Nd1 Pd2 Nd1 76.47(8) . 2
Nd1 Pd2 Nd1 133.75(3) 1_455 2
Nd1 Pd2 Nd1 85.73(6) 2_565 2
P3 Pd2 Nd1 66.875(13) 1_655 1_565
P3 Pd2 Nd1 141.77(4) 1_545 1_565
P3 Pd2 Nd1 66.875(13) . 1_565
Nd1 Pd2 Nd1 85.73(6) . 1_565
Nd1 Pd2 Nd1 85.73(6) 1_455 1_565
Nd1 Pd2 Nd1 76.47(8) 2_565 1_565
Nd1 Pd2 Nd1 133.75(3) 2 1_565
P3 Pd2 Nd1 141.77(4) 1_655 2_455
P3 Pd2 Nd1 66.875(13) 1_545 2_455
P3 Pd2 Nd1 66.875(13) . 2_455
Nd1 Pd2 Nd1 133.75(3) . 2_455
Nd1 Pd2 Nd1 76.47(8) 1_455 2_455
Nd1 Pd2 Nd1 85.73(6) 2_565 2_455
Nd1 Pd2 Nd1 85.73(6) 2 2_455
Nd1 Pd2 Nd1 133.75(3) 1_565 2_455
Pd2 P3 Pd2 120.0 1_565 1_455
Pd2 P3 Pd2 120.0 1_565 .
Pd2 P3 Pd2 120.0 1_455 .
Pd2 P3 Nd1 66.875(13) 1_565 1_465
Pd2 P3 Nd1 66.875(13) 1_455 1_465
Pd2 P3 Nd1 141.77(4) . 1_465
Pd2 P3 Nd1 141.77(4) 1_565 1_455
Pd2 P3 Nd1 66.875(13) 1_455 1_455
Pd2 P3 Nd1 66.875(13) . 1_455
Nd1 P3 Nd1 85.73(6) 1_465 1_455
Pd2 P3 Nd1 66.875(13) 1_565 2_565
Pd2 P3 Nd1 141.77(4) 1_455 2_565
Pd2 P3 Nd1 66.875(13) . 2_565
Nd1 P3 Nd1 133.75(3) 1_465 2_565
Nd1 P3 Nd1 133.75(3) 1_455 2_565
Pd2 P3 Nd1 66.875(13) 1_565 2_465
Pd2 P3 Nd1 66.875(13) 1_455 2_465
Pd2 P3 Nd1 141.77(4) . 2_465
Nd1 P3 Nd1 76.47(8) 1_465 2_465
Nd1 P3 Nd1 133.75(3) 1_455 2_465
Nd1 P3 Nd1 85.73(6) 2_565 2_465
Pd2 P3 Nd1 66.875(13) 1_565 1_565
Pd2 P3 Nd1 141.77(4) 1_455 1_565
Pd2 P3 Nd1 66.875(13) . 1_565
Nd1 P3 Nd1 85.73(6) 1_465 1_565
Nd1 P3 Nd1 85.73(6) 1_455 1_565
Nd1 P3 Nd1 76.47(8) 2_565 1_565
Nd1 P3 Nd1 133.75(3) 2_465 1_565
Pd2 P3 Nd1 141.77(4) 1_565 2_455
Pd2 P3 Nd1 66.875(13) 1_455 2_455
Pd2 P3 Nd1 66.875(13) . 2_455
Nd1 P3 Nd1 133.75(3) 1_465 2_455
Nd1 P3 Nd1 76.47(8) 1_455 2_455
Nd1 P3 Nd1 85.73(6) 2_565 2_455
Nd1 P3 Nd1 85.73(6) 2_465 2_455
Nd1 P3 Nd1 133.75(3) 1_565 2_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 P3 3.091(2) 13_466
Nd1 Pd2 3.091(2) .
Nd1 P3 3.091(2) 13_456
Nd1 P3 3.091(2) 1_655
Nd1 P3 3.091(2) 1_645
Nd1 Pd2 3.091(2) 1_655
Nd1 Pd2 3.091(2) 13_456
Nd1 Pd2 3.091(2) 13_556
Nd1 P3 3.091(2) 13_566
Nd1 P3 3.091(2) 1_545
Nd1 Pd2 3.091(2) 13_566
Nd1 Pd2 3.091(2) 1_545
Pd2 P3 2.428(3) 1_655
Pd2 P3 2.428(3) 1_545
Pd2 P3 2.428(3) .
Pd2 Nd1 3.091(2) 1_455
Pd2 Nd1 3.091(2) 2_565
Pd2 Nd1 3.091(2) 2
Pd2 Nd1 3.091(2) 1_565
Pd2 Nd1 3.091(2) 2_455
P3 Pd2 2.428(3) 1_565
P3 Pd2 2.428(3) 1_455
P3 Nd1 3.091(2) 1_465
P3 Nd1 3.091(2) 1_455
P3 Nd1 3.091(2) 2_565
P3 Nd1 3.091(2) 2_465
P3 Nd1 3.091(2) 1_565
P3 Nd1 3.091(2) 2_455
