#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:31:12 +0100 (Mon, 21 Mar 2016) $
#$Revision: 178482 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/4/03/03/4030363.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_4030363
loop_
_publ_author_name
'Zachwieja, U.'
'Jacobs, H.'
_publ_section_title
;
 CuTaN2, a copper (I)-tantalum (V)-nitride with delafossite structure
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              1055
_journal_page_last               1062
_journal_volume                  28
_journal_year                    1991
_chemical_formula_sum            'Cu N2 Ta'
_chemical_formula_weight         272.52
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   3.136(1)
_cell_length_b                   3.136(1)
_cell_length_c                   17.438(5)
_cell_volume                     148.52(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.542
_exptl_crystal_density_diffrn    9.141
_pd_proc_ls_prof_R_factor        0.0569
_pd_proc_ls_prof_wR_factor       0.0730
_refine_ls_number_parameters     6
_refine_ls_number_reflns         25
_refine_ls_R_I_factor            0.020
_cod_data_source_file            EJSSIC-1991-28-1055-1062.cif
_cod_data_source_block           CuTaN2
_cod_original_cell_volume        148.52(12)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4030363
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z
5 -x,-x+y,-z
6 x-y,-y,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z
11 x,x-y,z
12 -x+y,y,z
13 1/3+x,2/3+y,2/3+z
14 1/3-y,2/3+x-y,2/3+z
15 1/3-x+y,2/3-x,2/3+z
16 1/3+y,2/3+x,2/3-z
17 1/3-x,2/3-x+y,2/3-z
18 1/3+x-y,2/3-y,2/3-z
19 1/3-x,2/3-y,2/3-z
20 1/3+y,2/3-x+y,2/3-z
21 1/3+x-y,2/3+x,2/3-z
22 1/3-y,2/3-x,2/3+z
23 1/3+x,2/3+x-y,2/3+z
24 1/3-x+y,2/3+y,2/3+z
25 2/3+x,1/3+y,1/3+z
26 2/3-y,1/3+x-y,1/3+z
27 2/3-x+y,1/3-x,1/3+z
28 2/3+y,1/3+x,1/3-z
29 2/3-x,1/3-x+y,1/3-z
30 2/3+x-y,1/3-y,1/3-z
31 2/3-x,1/3-y,1/3-z
32 2/3+y,1/3-x+y,1/3-z
33 2/3+x-y,1/3+x,1/3-z
34 2/3-y,1/3-x,1/3+z
35 2/3+x,1/3+x-y,1/3+z
36 2/3-x+y,1/3+y,1/3+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ta Ta Uiso 0.00000 0.00000 0.50000 1.000 0.009(3)
Cu Cu Uiso 0.00000 0.00000 0.00000 1.000 0.022(4)
N N Uiso 0.00000 0.00000 0.119(2) 1.000 0.011(11)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu -1.9646 0.5888 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 ' 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
_geom_angle_publ_flag
N Ta N 103.6(8) 16_445 16_545 yes
N Ta N 103.6(8) 16_445 16_555 yes
N Ta N 103.6(8) 16_545 16_555 yes
N Cu N 180.00 . 4_555 yes
Ta N Cu 114.7(9) 13_444 . yes
Ta N Cu 114.7(9) 13_544 . yes
Ta N Cu 114.7(9) 13_554 . yes
Ta N Ta 103.8(11) 13_444 13_544 yes
Ta N Ta 103.8(11) 13_444 13_554 yes
Ta N Ta 103.8(11) 13_544 13_554 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta N 1.995(15) 16_445 yes
Ta N 1.995(15) 16_545 yes
Ta N 1.995(15) 16_555 yes
Cu N 2.08(3) . yes
Cu N 2.08(3) 4_555 yes
