#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/37/2013762.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_2013762
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m24
_journal_page_last  m26
_publ_section_title
;
Bis[aminoguanidinium(1+)] hexafluorozirconate(IV): redeterminations and normal
probability analysis
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'C.R. Ross II'
  'M. R. Bauer'
  'R. M. Nielson'
  'Abrahams, S. C.'
_chemical_formula_moiety  '(C H7 N4)2, F6 Zr'
_chemical_formula_sum  'C2 H14 F6 N8 Zr'
_chemical_formula_iupac  '(C H7 N4)2 [Zr F6]'
_chemical_formula_weight  355.43
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  6.3705(4)
_cell_length_b  6.3288(9)
_cell_length_c  14.5630(8)
_cell_angle_alpha  90.00
_cell_angle_beta  99.606(4)
_cell_angle_gamma  90.00
_cell_volume  578.91(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  283(2)
_exptl_crystal_density_diffrn  2.039
_diffrn_ambient_temperature  283(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
  Zr 0.0000 0.0000 0.0000 0.02129(7) Uani d S 1 . . Zr
  F1 0.14989(15) -0.01698(11) 0.13163(6) 0.03687(19) Uani d . 1 . . F
  F2 -0.11520(12) 0.28481(12) 0.02761(5) 0.03881(17) Uani d . 1 . . F
  F3 0.25215(12) 0.13928(14) -0.04050(5) 0.04374(19) Uani d . 1 . . F
  N1 0.0601(2) 0.47438(19) 0.20925(10) 0.0393(3) Uani d . 1 . . N
  H1A 0.0106 0.4707 0.2607 0.046(2) Uiso calc R 1 . . H
  H1B -0.0257 0.4801 0.1570 0.046 Uiso calc R 1 . . H
  N2 0.4038(2) 0.4626(2) 0.28934(9) 0.0378(2) Uani d . 1 . . N
  H2A 0.3572 0.4588 0.3414 0.046 Uiso calc R 1 . . H
  H2B 0.5386 0.4607 0.2888 0.046 Uiso calc R 1 . . H
  N3 0.3381(2) 0.47995(16) 0.12923(9) 0.0331(2) Uani d . 1 . . N
  H3 0.2490 0.4947 0.0784 0.046(6) Uiso calc R 1 . . H
  N4 0.55588(19) 0.4650(2) 0.12684(10) 0.0387(3) Uani d . 1 . . N
  H4A 0.5984 0.5795 0.0996 0.060(4) Uiso calc R 1 . . H
  H4B 0.5808 0.3507 0.0947 0.060 Uiso calc R 1 . . H
  C 0.2689(2) 0.47129(17) 0.21047(9) 0.0269(2) Uani d . 1 . . C
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
  Zr 0.01849(9) 0.02981(10) 0.01669(9) 0.00162(4) 0.00615(6) 0.00139(4)
  F1 0.0334(4) 0.0542(5) 0.0219(4) 0.0031(3) 0.0011(3) 0.0023(2)
  F2 0.0420(4) 0.0397(4) 0.0340(3) 0.0126(3) 0.0044(3) -0.0044(3)
  F3 0.0352(4) 0.0617(5) 0.0383(4) -0.0147(3) 0.0176(3) -0.0007(3)
  N1 0.0249(5) 0.0618(7) 0.0330(6) -0.0001(4) 0.0095(4) -0.0041(4)
  N2 0.0291(5) 0.0586(6) 0.0261(5) -0.0006(4) 0.0059(4) 0.0031(4)
  N3 0.0274(5) 0.0481(6) 0.0247(5) 0.0035(3) 0.0072(4) 0.0021(3)
  N4 0.0300(5) 0.0498(6) 0.0401(6) 0.0026(4) 0.0165(5) 0.0046(5)
  C 0.0262(5) 0.0285(4) 0.0272(6) 0.0005(4) 0.0081(4) -0.0012(4)
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
  Zr F1 3 1.9967(9) n
  Zr F1 . 1.9967(9) y
  Zr F2 3 2.0119(7) no
  Zr F2 . 2.0119(7) y
  Zr F3 3 2.0053(7) no
  Zr F3 . 2.0053(7) y
  N1 C . 1.3279(17) y
  N1 H1A . 0.86 n
  N1 H1B . 0.86 no
  N2 C . 1.3158(17) y
  N2 H2A . 0.86 no
  N2 H2B . 0.86 no
  N3 C . 1.3307(17) y
  N3 N4 . 1.3968(16) y
  N3 H3 . 0.86 no
  N4 H4A . 0.89 no
  N4 H4B . 0.89 no
_cod_database_code 2013762