#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005039.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_1005039
loop_
_publ_author_name
'DiSalvo, F J'
'Trail, S S'
'Yamane, H'
'Brese, N E'
_publ_section_title
;
The crystal structure of Sr6 Cu3 N5 with isolated, bent (Cu(I)2 N3)(7-)
anions and the single crystal structural determination of Sr Cu N
;
_journal_coden_ASTM              JALCEU
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              122
_journal_page_last               129
_journal_paper_doi               10.1016/S0925-8388(96)02811-3
_journal_volume                  255
_journal_year                    1997
_chemical_formula_structural     'Sr6 (Cu2 N3) (Cu N2)'
_chemical_formula_sum            'Cu3 N5 Sr6'
_chemical_name_systematic
;
Hexastrontium trinitridodicuprate(I) dinitridocuprate(I)
;
_space_group_IT_number           105
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      105
_symmetry_space_group_name_Hall  'P 4c -2'
_symmetry_space_group_name_H-M   'P 42 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6570(12)
_cell_length_b                   8.6570(12)
_cell_length_c                   7.334(2)
_cell_volume                     549.6
_refine_ls_R_factor_all          0.038
_cod_database_code               1005039
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,1/2+z
y,-x,1/2+z
-x,y,z
x,-y,z
y,x,1/2+z
-y,-x,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sr1 0.008(1) -0.001(1) 0.002(1) 0.006(1) -0.001(1) 0.014(1)
Sr2 0.003(1) 0. 0. 0.010(1) 0. 0.020(1)
Sr3 0.004(1) 0. 0. 0.006(1) 0. 0.012(1)
Cu1 0.007(1) 0. .000(1) 0.007(1) 0. 0.017(1)
Cu2 0.003(1) 0. 0. 0.005(1) 0. 0.016(1)
N1 0.016(7) 0. 0.004(6) 0.006(6) 0. 0.021(9)
N2 0.009(6) 0. -0.006(6) 0.011(5) 0. 0.021(10)
N3 0.010(9) 0. 0. 0.006(9) 0. 0.027(12)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 8 f 0.2664(1) 0.3033(1) 0.2087(2) 1. 0 d
Sr2 Sr2+ 2 c 0. 0.5 0.5198(4) 1. 0 d
Sr3 Sr2+ 2 a 0. 0. -0.0011(3) 1. 0 d
Cu1 Cu1+ 4 d 0.3586(2) 0. 0.4347(3) 1. 0 d
Cu2 Cu1+ 2 b 0.5 0.5 0.4731(5) 1. 0 d
N1 N3- 4 e 0.2850(17) 0.5 0.4851(24) 1. 0 d
N2 N3- 4 d 0.2178(15) 0. 0.2429(24) 1. 0 d
N3 N3- 2 c 0. 0.5 0.1383(33) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Cu1+ 1.000
N3- -3.000
