#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014612.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_2014612
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  i6
_journal_page_last  i8
_publ_section_title
;
Doubled-cubic Ca~2~NF
;
loop_
_publ_author_name
  'Jack, Danielle R.'
  'Zeller, Matthias'
  'Wagner, Timothy R.'
_chemical_name_common  'calcium nitride fluoride'
_chemical_formula_moiety  'Ca2 F N'
_chemical_formula_sum  'Ca2 F N'
_chemical_formula_iupac  'Ca2 N F'
_chemical_formula_weight  113.17
_symmetry_cell_setting  cubic
_symmetry_space_group_name_H-M  'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+3/4, -y+1/4, z+1/2'
  '-x+1/4, y+1/2, -z+3/4'
  'x+1/2, -y+3/4, -z+1/4'
  'z, x, y'
  'z+1/2, -x+3/4, -y+1/4'
  '-z+3/4, -x+1/4, y+1/2'
  '-z+1/4, x+1/2, -y+3/4'
  'y, z, x'
  '-y+1/4, z+1/2, -x+3/4'
  'y+1/2, -z+3/4, -x+1/4'
  '-y+3/4, -z+1/4, x+1/2'
  'y+3/4, x+1/4, -z+1/2'
  '-y, -x, -z'
  'y+1/4, -x+1/2, z+3/4'
  '-y+1/2, x+3/4, z+1/4'
  'x+3/4, z+1/4, -y+1/2'
  '-x+1/2, z+3/4, y+1/4'
  '-x, -z, -y'
  'x+1/4, -z+1/2, y+3/4'
  'z+3/4, y+1/4, -x+1/2'
  'z+1/4, -y+1/2, x+3/4'
  '-z+1/2, y+3/4, x+1/4'
  '-z, -y, -x'
  'x, y+1/2, z+1/2'
  '-x+3/4, -y+3/4, z+1'
  '-x+1/4, y+1, -z+5/4'
  'x+1/2, -y+5/4, -z+3/4'
  'z, x+1/2, y+1/2'
  'z+1/2, -x+5/4, -y+3/4'
  '-z+3/4, -x+3/4, y+1'
  '-z+1/4, x+1, -y+5/4'
  'y, z+1/2, x+1/2'
  '-y+1/4, z+1, -x+5/4'
  'y+1/2, -z+5/4, -x+3/4'
  '-y+3/4, -z+3/4, x+1'
  'y+3/4, x+3/4, -z+1'
  '-y, -x+1/2, -z+1/2'
  'y+1/4, -x+1, z+5/4'
  '-y+1/2, x+5/4, z+3/4'
  'x+3/4, z+3/4, -y+1'
  '-x+1/2, z+5/4, y+3/4'
  '-x, -z+1/2, -y+1/2'
  'x+1/4, -z+1, y+5/4'
  'z+3/4, y+3/4, -x+1'
  'z+1/4, -y+1, x+5/4'
  '-z+1/2, y+5/4, x+3/4'
  '-z, -y+1/2, -x+1/2'
  'x+1/2, y, z+1/2'
  '-x+5/4, -y+1/4, z+1'
  '-x+3/4, y+1/2, -z+5/4'
  'x+1, -y+3/4, -z+3/4'
  'z+1/2, x, y+1/2'
  'z+1, -x+3/4, -y+3/4'
  '-z+5/4, -x+1/4, y+1'
  '-z+3/4, x+1/2, -y+5/4'
  'y+1/2, z, x+1/2'
  '-y+3/4, z+1/2, -x+5/4'
  'y+1, -z+3/4, -x+3/4'
  '-y+5/4, -z+1/4, x+1'
  'y+5/4, x+1/4, -z+1'
  '-y+1/2, -x, -z+1/2'
  'y+3/4, -x+1/2, z+5/4'
  '-y+1, x+3/4, z+3/4'
  'x+5/4, z+1/4, -y+1'
  '-x+1, z+3/4, y+3/4'
  '-x+1/2, -z, -y+1/2'
  'x+3/4, -z+1/2, y+5/4'
  'z+5/4, y+1/4, -x+1'
  'z+3/4, -y+1/2, x+5/4'
  '-z+1, y+3/4, x+3/4'
  '-z+1/2, -y, -x+1/2'
  'x+1/2, y+1/2, z'
  '-x+5/4, -y+3/4, z+1/2'
  '-x+3/4, y+1, -z+3/4'
  'x+1, -y+5/4, -z+1/4'
  'z+1/2, x+1/2, y'
  'z+1, -x+5/4, -y+1/4'
  '-z+5/4, -x+3/4, y+1/2'
  '-z+3/4, x+1, -y+3/4'
  'y+1/2, z+1/2, x'
  '-y+3/4, z+1, -x+3/4'
  'y+1, -z+5/4, -x+1/4'
  '-y+5/4, -z+3/4, x+1/2'
  'y+5/4, x+3/4, -z+1/2'
  '-y+1/2, -x+1/2, -z'
  'y+3/4, -x+1, z+3/4'
  '-y+1, x+5/4, z+1/4'
  'x+5/4, z+3/4, -y+1/2'
  '-x+1, z+5/4, y+1/4'
  '-x+1/2, -z+1/2, -y'
  'x+3/4, -z+1, y+3/4'
  'z+5/4, y+3/4, -x+1/2'
  'z+3/4, -y+1, x+3/4'
  '-z+1, y+5/4, x+1/4'
  '-z+1/2, -y+1/2, -x'
  '-x, -y, -z'
  'x-3/4, y-1/4, -z-1/2'
  'x-1/4, -y-1/2, z-3/4'
  '-x-1/2, y-3/4, z-1/4'
  '-z, -x, -y'
  '-z-1/2, x-3/4, y-1/4'
  'z-3/4, x-1/4, -y-1/2'
  'z-1/4, -x-1/2, y-3/4'
  '-y, -z, -x'
  'y-1/4, -z-1/2, x-3/4'
  '-y-1/2, z-3/4, x-1/4'
  'y-3/4, z-1/4, -x-1/2'
  '-y-3/4, -x-1/4, z-1/2'
  'y, x, z'
  '-y-1/4, x-1/2, -z-3/4'
  'y-1/2, -x-3/4, -z-1/4'
  '-x-3/4, -z-1/4, y-1/2'
  'x-1/2, -z-3/4, -y-1/4'
  'x, z, y'
  '-x-1/4, z-1/2, -y-3/4'
  '-z-3/4, -y-1/4, x-1/2'
  '-z-1/4, y-1/2, -x-3/4'
  'z-1/2, -y-3/4, -x-1/4'
  'z, y, x'
  '-x, -y+1/2, -z+1/2'
  'x-3/4, y+1/4, -z'
  'x-1/4, -y, z-1/4'
  '-x-1/2, y-1/4, z+1/4'
  '-z, -x+1/2, -y+1/2'
  '-z-1/2, x-1/4, y+1/4'
  'z-3/4, x+1/4, -y'
  'z-1/4, -x, y-1/4'
  '-y, -z+1/2, -x+1/2'
  'y-1/4, -z, x-1/4'
  '-y-1/2, z-1/4, x+1/4'
  'y-3/4, z+1/4, -x'
  '-y-3/4, -x+1/4, z'
  'y, x+1/2, z+1/2'
  '-y-1/4, x, -z-1/4'
  'y-1/2, -x-1/4, -z+1/4'
  '-x-3/4, -z+1/4, y'
  'x-1/2, -z-1/4, -y+1/4'
  'x, z+1/2, y+1/2'
  '-x-1/4, z, -y-1/4'
  '-z-3/4, -y+1/4, x'
  '-z-1/4, y, -x-1/4'
  'z-1/2, -y-1/4, -x+1/4'
  'z, y+1/2, x+1/2'
  '-x+1/2, -y, -z+1/2'
  'x-1/4, y-1/4, -z'
  'x+1/4, -y-1/2, z-1/4'
  '-x, y-3/4, z+1/4'
  '-z+1/2, -x, -y+1/2'
  '-z, x-3/4, y+1/4'
  'z-1/4, x-1/4, -y'
  'z+1/4, -x-1/2, y-1/4'
  '-y+1/2, -z, -x+1/2'
  'y+1/4, -z-1/2, x-1/4'
  '-y, z-3/4, x+1/4'
  'y-1/4, z-1/4, -x'
  '-y-1/4, -x-1/4, z'
  'y+1/2, x, z+1/2'
  '-y+1/4, x-1/2, -z-1/4'
  'y, -x-3/4, -z+1/4'
  '-x-1/4, -z-1/4, y'
  'x, -z-3/4, -y+1/4'
  'x+1/2, z, y+1/2'
  '-x+1/4, z-1/2, -y-1/4'
  '-z-1/4, -y-1/4, x'
  '-z+1/4, y-1/2, -x-1/4'
  'z, -y-3/4, -x+1/4'
  'z+1/2, y, x+1/2'
  '-x+1/2, -y+1/2, -z'
  'x-1/4, y+1/4, -z-1/2'
  'x+1/4, -y, z-3/4'
  '-x, y-1/4, z-1/4'
  '-z+1/2, -x+1/2, -y'
  '-z, x-1/4, y-1/4'
  'z-1/4, x+1/4, -y-1/2'
  'z+1/4, -x, y-3/4'
  '-y+1/2, -z+1/2, -x'
  'y+1/4, -z, x-3/4'
  '-y, z-1/4, x-1/4'
  'y-1/4, z+1/4, -x-1/2'
  '-y-1/4, -x+1/4, z-1/2'
  'y+1/2, x+1/2, z'
  '-y+1/4, x, -z-3/4'
  'y, -x-1/4, -z-1/4'
  '-x-1/4, -z+1/4, y-1/2'
  'x, -z-1/4, -y-1/4'
  'x+1/2, z+1/2, y'
  '-x+1/4, z, -y-3/4'
  '-z-1/4, -y+1/4, x-1/2'
  '-z+1/4, y, -x-3/4'
  'z, -y-1/4, -x-1/4'
  'z+1/2, y+1/2, x'
_cell_length_a  10.0215(8)
_cell_length_b  10.0215(8)
_cell_length_c  10.0215(8)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1006.46(14)
_cell_formula_units_Z  16
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  2.987
_diffrn_ambient_temperature  100(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Ca 0.50988(7) 0.74012(7) 0.50988(7) 0.0068(4) Uani d S 1 . . Ca
  N 0.5000 0.5000 0.5000 0.0051(13) Uani d S 1 . . N
  F1 0.5000 0.0000 0.5000 0.050(4) Uani d SP 0.913(14) . . F
  F2 0.6250 0.1250 0.6250 0.005(12) Uani d SP 0.17(3) . . F
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Ca 0.0068(4) 0.0068(4) 0.0068(4) 0.0001(3) -0.0001(3) 0.0001(3)
  N 0.0051(13) 0.0051(13) 0.0051(13) -0.0008(15) -0.0008(15) -0.0008(15)
  F1 0.050(4) 0.050(4) 0.050(4) 0.043(4) 0.043(4) 0.043(4)
  F2 0.005(12) 0.005(12) 0.005(12) 0.000 0.000 0.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ca F2 97_666 2.3412(12) yes
  Ca N . 2.4105(7) yes
  Ca N 76_456 2.4105(7) no
  Ca N 50_564 2.4105(7) no
  Ca F1 52_455 2.6081(8) yes
  Ca F1 26_554 2.6081(8) no
  Ca F1 1_565 2.6081(8) no
  Ca Ca 27_645 3.263(2) yes
  Ca Ca 50_564 3.263(2) no
  Ca Ca 76_456 3.263(2) no
  Ca Ca 146_556 3.5487(3) yes
  Ca Ca 172_655 3.5487(3) no
  N Ca 146_556 2.4105(7) no
  N Ca 50_564 2.4105(7) no
  N Ca 172_655 2.4105(7) no
  N Ca 97_666 2.4105(7) no
  N Ca 76_456 2.4105(7) no
  F1 Ca 148_655 2.6081(8) no
  F1 Ca 1_545 2.6081(8) no
  F1 Ca 97_666 2.6081(8) no
  F1 Ca 52_455 2.6081(8) no
  F1 Ca 26_554 2.6081(8) no
  F1 Ca 122_646 2.6081(8) no
  F2 Ca 171_566 2.3412(12) no
  F2 Ca 148_655 2.3412(12) no
  F2 Ca 122_646 2.3412(12) no
  F2 Ca 97_666 2.3412(12) no