data_2300051
_journal_name_full  'Journal of Applied Crystallography'
_journal_year  2004
_journal_volume  37
_journal_page_first  589
_journal_page_last  595
_publ_section_title
;
The deformation tensor epsilon of the spin transition in the mixed crystal
[Fe0.46Zn0.54(ptz)6](BF4)2
;
loop_
_publ_author_name
  'Hartmunt Spiering'
  'Philipp Gutlich'
_chemical_formula_moiety  'C24 H48  N24 Zn, 2(B F2)'
_chemical_formula_sum  'C24 H48 B2 F8 N24 Zn'
_chemical_formula_weight  911.85
_symmetry_cell_setting  hexagonal
_symmetry_space_group_name_H-M  'R -3'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'x+2/3, y+1/3, z+1/3'
  '-y+2/3, x-y+1/3, z+1/3'
  '-x+y+2/3, -x+1/3, z+1/3'
  'x+1/3, y+2/3, z+2/3'
  '-y+1/3, x-y+2/3, z+2/3'
  '-x+y+1/3, -x+2/3, z+2/3'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-x+2/3, -y+1/3, -z+1/3'
  'y+2/3, -x+y+1/3, -z+1/3'
  'x-y+2/3, x+1/3, -z+1/3'
  '-x+1/3, -y+2/3, -z+2/3'
  'y+1/3, -x+y+2/3, -z+2/3'
  'x-y+1/3, x+2/3, -z+2/3'
_cell_length_a  10.8429(7)
_cell_length_b  10.8429(7)
_cell_length_c  31.607(3)
_cell_angle_alpha  90.000(5)
_cell_angle_beta  90.000(5)
_cell_angle_gamma  120.000(5)
_cell_volume  3218.1(4)
_cell_formula_units_Z  3
_cell_measurement_temperature  10.0(10)
_exptl_crystal_density_diffrn  1.412
_diffrn_ambient_temperature  10.0(10)
_refine_ls_R_factor_obs  0.0257
_refine_ls_wR_factor_obs  0.0610
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Zn1 0.0000 0.0000 0.0000 0.00361(11) Uani d S 1 . Zn
  N4 0.04742(11) -0.13522(11) 0.03879(3) 0.0062(2) Uani d . 1 . N
  C1 -0.01774(13) -0.27580(14) 0.04096(4) 0.0063(2) Uani d . 1 . C
  H1 -0.0931(19) -0.3373(19) 0.0266(5) 0.012(4) Uiso d . 1 . H
  N3 0.15957(11) -0.08552(12) 0.06627(3) 0.0077(2) Uani d . 1 . N
  N2 0.16222(11) -0.19178(11) 0.08422(3) 0.0080(2) Uani d . 1 . N
  N1 0.05113(11) -0.31173(11) 0.06857(3) 0.0059(2) Uani d . 1 . N
  C4 -0.12058(15) -0.46411(15) 0.14385(4) 0.0116(3) Uani d . 1 . C
  H6 -0.1361(19) -0.491(2) 0.1741(6) 0.019(4) Uiso d . 1 . H
  H7 -0.209(2) -0.528(2) 0.1281(6) 0.020(5) Uiso d . 1 . H
  H8 -0.0996(19) -0.367(2) 0.1401(6) 0.020(4) Uiso d . 1 . H
  C2 0.02678(14) -0.45410(13) 0.08019(4) 0.0078(3) Uani d . 1 . C
  H2 -0.0539(18) -0.5201(18) 0.0645(5) 0.010(4) Uiso d . 1 . H
  H3 0.1077(18) -0.4586(17) 0.0699(5) 0.008(4) Uiso d . 1 . H
  C3 0.00274(14) -0.48068(14) 0.12752(4) 0.0089(3) Uani d . 1 . C
  H5 -0.0149(18) -0.5765(19) 0.1312(5) 0.014(4) Uiso d . 1 . H
  H4 0.0895(18) -0.4163(18) 0.1430(5) 0.010(4) Uiso d . 1 . H
  F2 -0.04678(9) -0.13801(8) 0.33486(2) 0.0122(2) Uani d . 1 . F
  F1 0.0000 0.0000 0.27606(4) 0.0124(3) Uani d S 1 . F
  B 0.0000 0.0000 0.32021(8) 0.0070(5) Uani d S 1 . B
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
  Zn1 0.00263(13) 0.00263(13) 0.0056(2) 0.00131(7) 0.000 0.000
  N4 0.0043(5) 0.0061(5) 0.0074(5) 0.0021(4) 0.0001(4) -0.0003(4)
  C1 0.0059(6) 0.0062(6) 0.0067(6) 0.0030(5) 0.0002(5) 0.0001(5)
  N3 0.0068(5) 0.0081(5) 0.0090(5) 0.0043(4) -0.0008(4) 0.0001(4)
  N2 0.0062(5) 0.0055(5) 0.0113(5) 0.0022(4) -0.0005(4) 0.0002(4)
  N1 0.0051(5) 0.0043(5) 0.0082(5) 0.0023(4) 0.0007(4) 0.0000(4)
  C4 0.0112(7) 0.0109(7) 0.0115(6) 0.0047(6) 0.0017(5) 0.0007(5)
  C2 0.0099(6) 0.0036(6) 0.0114(6) 0.0045(5) 0.0000(5) 0.0012(5)
  C3 0.0096(6) 0.0062(6) 0.0110(6) 0.0040(5) -0.0006(5) 0.0015(5)
  F2 0.0143(4) 0.0054(4) 0.0152(4) 0.0036(3) -0.0029(3) 0.0014(3)
  F1 0.0137(4) 0.0137(4) 0.0098(6) 0.0068(2) 0.000 0.000
  B 0.0054(7) 0.0054(7) 0.0101(11) 0.0027(3) 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
  Zn1 N4 11 2.1613(10) ?
  Zn1 N4 2 2.1614(10) ?
  Zn1 N4 3 2.1613(10) ?
  Zn1 N4 10 2.1613(10) ?
  Zn1 N4 . 2.1613(10) ?
  Zn1 N4 12 2.1613(10) ?
  N4 C1 . 1.323(2) ?
  N4 N3 . 1.3667(15) ?
  C1 N1 . 1.327(2) ?
  C1 H1 . 0.88(2) ?
  N3 N2 . 1.297(2) ?
  N2 N1 . 1.3491(15) ?
  N1 C2 . 1.477(2) ?
  C4 C3 . 1.525(2) ?
  C4 H6 . 0.99(2) ?
  C4 H7 . 0.99(2) ?
  C4 H8 . 0.97(2) ?
  C2 C3 . 1.521(2) ?
  C2 H2 . 0.95(2) ?
  C2 H3 . 0.96(2) ?
  C3 H5 . 0.96(2) ?
  C3 H4 . 0.98(2) ?
  F2 B . 1.3971(11) ?
  F1 B . 1.396(3) ?
  B F2 2 1.3971(11) ?
  B F2 3 1.3971(11) ?