data_2013761
_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
;
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_weight  355.43
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  6.3709(3)
_cell_length_b  6.3296(3)
_cell_length_c  14.5646(6)
_cell_angle_alpha  90.00
_cell_angle_beta  99.629(3)
_cell_angle_gamma  90.00
_cell_volume  579.05(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.039
_diffrn_ambient_temperature  293(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 0.02124(7) Uani d S 1 . . Zr
  F1 0.15005(16) -0.01696(11) 0.13172(7) 0.0367(2) Uani d . 1 . . F
  F2 -0.11519(11) 0.28480(11) 0.02762(5) 0.03881(17) Uani d . 1 . . F
  F3 0.25212(11) 0.13923(13) -0.04047(5) 0.04346(19) Uani d . 1 . . F
  N1 0.0597(2) 0.47446(19) 0.20912(10) 0.0395(3) Uani d . 1 . . N
  H1A 0.0102 0.4711 0.2605 0.043(2) Uiso calc R 1 . . H
  H1B -0.0260 0.4799 0.1569 0.043 Uiso calc R 1 . . H
  N2 0.4039(2) 0.4630(2) 0.28952(9) 0.0373(2) Uani d . 1 . . N
  H2A 0.3571 0.4595 0.3416 0.043 Uiso calc R 1 . . H
  H2B 0.5387 0.4610 0.2891 0.043 Uiso calc R 1 . . H
  N3 0.3382(2) 0.48007(16) 0.12922(10) 0.0327(2) Uani d . 1 . . N
  H3 0.2492 0.4949 0.0783 0.048(7) Uiso calc R 1 . . H
  N4 0.5559(2) 0.4651(2) 0.12695(10) 0.0384(3) Uani d . 1 . . N
  H4A 0.5993 0.5816 0.1014 0.055(4) Uiso calc R 1 . . H
  H4B 0.5804 0.3532 0.0933 0.055 Uiso calc R 1 . . H
  C 0.2690(2) 0.47126(17) 0.21042(9) 0.0268(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 0.01877(10) 0.02983(10) 0.01602(10) 0.00160(3) 0.00552(6) 0.00139(3)
  F1 0.0332(4) 0.0542(5) 0.0212(4) 0.0034(2) 0.0002(3) 0.0023(2)
  F2 0.0426(4) 0.0402(4) 0.0327(3) 0.0125(3) 0.0035(3) -0.0045(3)
  F3 0.0353(3) 0.0614(5) 0.0373(4) -0.0141(3) 0.0164(3) -0.0005(3)
  N1 0.0258(5) 0.0613(7) 0.0327(6) -0.0004(4) 0.0090(5) -0.0043(4)
  N2 0.0286(5) 0.0578(6) 0.0259(5) -0.0001(4) 0.0057(4) 0.0032(4)
  N3 0.0278(5) 0.0473(6) 0.0241(5) 0.0038(3) 0.0071(4) 0.0022(3)
  N4 0.0298(5) 0.0498(6) 0.0389(6) 0.0024(4) 0.0155(5) 0.0050(5)
  C 0.0259(5) 0.0283(4) 0.0273(6) 0.0006(4) 0.0074(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 1.9980(10) no
  Zr F1 . 1.9980(10) no
  Zr F3 3 2.0052(6) no
  Zr F3 . 2.0052(6) no
  Zr F2 3 2.0121(7) n
  Zr F2 . 2.0121(7) no
  N1 C . 1.3304(17) no
  N1 H1A . 0.8600 no
  N1 H1B . 0.8600 n
  N2 C . 1.3181(18) n
  N2 H2A . 0.8600 no
  N2 H2B . 0.8600 n
  N3 C . 1.3307(18) no
  N3 N4 . 1.3961(16) n
  N3 H3 . 0.8600 no
  N4 H4A . 0.8900 no
  N4 H4B . 0.8900 no