#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101018.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_1101018
loop_
_publ_author_name
'Reckeweg, Olaf'
'Lind, Cora'
'Simon, Arndt'
'Salvo, J.'
_publ_section_title
;
 Synthesis, Thermal and X-Ray Investigations of the High-Temperature Phase
 of Copper(I) Cyanide
;
_journal_issue                   1
_journal_name_full               'Zeitschrift für Naturforschung B'
_journal_page_first              155
_journal_page_last               158
_journal_volume                  58
_journal_year                    2003
_chemical_formula_sum            'C Cu N'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_update_record
; 18:43:25 03-JUL-2002  Initial CIF as created by GSAS2CIF
  Olaf Reckeweg
  Department of Chemistry & Chemical Biolo
  Cornell University
  Ithaca, NY 14853
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_length_a                   6.027318(29)
_cell_length_b                   6.027318(29)
_cell_length_c                   4.82861(13)
_diffrn_radiation_polarisn_ratio .5
_diffrn_radiation_probe          x-ray
_exptl_crystal_thermal_history   'annealed at 330 C'
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        .029
_pd_meas_2theta_range_max        109.997
_pd_meas_2theta_range_min        20.01
_pd_phase_name                   CuCN
_pd_proc_2theta_range_inc        .029
_pd_proc_2theta_range_max        109.997
_pd_proc_2theta_range_min        20.01
_pd_proc_info_datetime           '18:43:40 03-JUL-2002'
_refine_ls_goodness_of_fit_all   1519.54
_refine_ls_number_parameters     14
_cod_duplicate_entry             1100000
_cod_original_sg_symbol_H-M      'R -3 m h'
_cod_original_formula_sum        'Cu1 C1 N1'
_cod_database_code               1101018
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-y,x-y,+z
y-x,-x,+z
y-x,+y,+z
-y,-x,+z
+x,x-y,+z
-x,-y,-z
+y,y-x,-z
x-y,+x,-z
x-y,-y,-z
+y,+x,-z
-x,y-x,-z
+x+1/3,+y+2/3,+z+2/3
-y+1/3,x-y+2/3,+z+2/3
y-x+1/3,-x+2/3,+z+2/3
y-x+1/3,+y+2/3,+z+2/3
-y+1/3,-x+2/3,+z+2/3
+x+1/3,x-y+2/3,+z+2/3
-x+2/3,-y+1/3,-z+1/3
+y+2/3,y-x+1/3,-z+1/3
x-y+2/3,+x+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
+y+2/3,+x+1/3,-z+1/3
-x+2/3,y-x+1/3,-z+1/3
+x+2/3,+y+1/3,+z+1/3
-y+2/3,x-y+1/3,+z+1/3
y-x+2/3,-x+1/3,+z+1/3
y-x+2/3,+y+1/3,+z+1/3
-y+2/3,-x+1/3,+z+1/3
+x+2/3,x-y+1/3,+z+1/3
-x+1/3,-y+2/3,-z+2/3
+y+1/3,y-x+2/3,-z+2/3
x-y+1/3,+x+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
+y+1/3,+x+2/3,-z+2/3
-x+1/3,y-x+2/3,-z+2/3
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
CU1 .0 .0 .0 1.0 Uiso .0770(10) 3
C2 .0 .0 .4016(14) .5 Uiso .1098(28) 6
N3 .0 .0 .4016(14) .5 Uiso .1098(28) 6
loop_
_atom_type_symbol
_atom_type_number_in_cell
CU 3.0
C 3.0
N 3.0
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
1.540590 1.000 K\a~1~
1.540590 .500 K\a~2~
loop_
_pd_phase_id
_pd_phase_block_id
PHASE_1 ?
