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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100255.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_7100255
loop_
_publ_author_name
'E. Colacio'
'Raikko Kivekas'
'Antonio Rodriguez'
_publ_section_title
;
Unique Self-Assembled 2D Metal-Tetrazolate networks:
Crystal Structure and Magnetic Properties of [M(pmtz)2] (M=Co(II) and
Fe(II); Hpmzt=5 (pyrimidyl)tetrazole)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509069e
_journal_year                    2005
_chemical_formula_sum            'C10 H6 Fe N12'
_chemical_formula_weight         350.12
_chemical_name_common            '[Fe(C5N6H3)2]'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0193(5)
_cell_length_b                   8.7837(5)
_cell_length_c                   18.0385(11)
_cell_measurement_temperature    100(2)
_cell_volume                     1270.62(13)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.830
_cod_database_code               7100255
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.0000 0.0000 0.00543(13) Uani 1 2 d S . .
N1 N 0.15064(14) 0.17147(13) 0.01795(6) 0.0074(2) Uani 1 1 d . . .
N7 N -0.05152(15) 0.03774(13) 0.10661(6) 0.0077(2) Uani 1 1 d . . .
C6 C 0.02649(17) 0.15944(15) 0.13746(8) 0.0087(3) Uani 1 1 d . . .
N3 N 0.17754(14) -0.14379(12) 0.02785(6) 0.0076(2) Uani 1 1 d . . .
C5 C 0.14153(16) 0.23258(15) 0.08598(7) 0.0087(3) Uani 1 1 d . . .
C8 C -0.15629(17) -0.03963(16) 0.15090(7) 0.0105(3) Uani 1 1 d . . .
H8 H -0.2139 -0.1256 0.1318 0.020(5) Uiso 1 1 calc R . .
N11 N 0.00776(14) 0.21024(14) 0.20612(7) 0.0116(3) Uani 1 1 d . . .
C9 C -0.1818(2) 0.00383(14) 0.22402(8) 0.0117(3) Uani 1 1 d . . .
H9 H -0.2547 -0.0516 0.2555 0.016(4) Uiso 1 1 calc R . .
C10 C -0.09715(18) 0.13067(15) 0.24926(7) 0.0125(3) Uani 1 1 d . . .
H10 H -0.1138 0.1628 0.2990 0.015(4) Uiso 1 1 calc R . .
N2 N 0.26556(14) 0.25108(12) -0.01837(7) 0.0083(2) Uani 1 1 d . . .
N4 N 0.24685(14) 0.34799(13) 0.09453(6) 0.0096(2) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.9577(11) 5 ?
Fe1 N1 1.9577(11) . ?
Fe1 N3 1.9684(11) . ?
Fe1 N3 1.9684(11) 5 ?
Fe1 N7 1.9947(11) 5 ?
Fe1 N7 1.9947(11) . ?
N1 N2 1.3296(16) . ?
N1 C5 1.3414(17) . ?
N7 C8 1.3439(18) . ?
N7 C6 1.3579(18) . ?
C6 N11 1.3250(18) . ?
C6 C5 1.4581(18) . ?
N3 N2 1.3252(16) 8_655 ?
N3 N4 1.3489(15) 8_655 ?
C5 N4 1.3284(17) . ?
C8 C9 1.388(2) . ?
N11 C10 1.3423(18) . ?
C9 C10 1.3817(19) . ?
N2 N3 1.3252(16) 8_665 ?
N4 N3 1.3489(15) 8_665 ?
