#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/13/7051303.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_7051303
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              547
_journal_page_last               553
_journal_paper_doi               10.1039/b002061n
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C22 H30 Fe N4 O7'
_chemical_formula_weight         518.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.12(8)
_cell_angle_beta                 104.00(10)
_cell_angle_gamma                103.66(8)
_cell_formula_units_Z            1
_cell_length_a                   5.799(8)
_cell_length_b                   9.962(7)
_cell_length_c                   11.54(2)
_cell_measurement_temperature    293(2)
_cell_volume                     602.8(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.428
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C22 H30 Fe1 N4 O7'
_cod_database_code               7051303
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.0229(5) Uani 1 2 d S . .
C1 C -0.3361(14) -0.1532(8) -0.0762(7) 0.0307(17) Uani 1 1 d . . .
H1 H -0.4796 -0.1432 -0.1260 0.037 Uiso 1 1 d R . .
O1 O -0.3105(11) -0.2311(8) -0.3341(5) 0.0450(16) Uani 1 1 d . . .
N1 N -0.3430(12) -0.3527(7) -0.5780(6) 0.0333(16) Uani 1 1 d . . .
H1A H -0.3299 -0.3165 -0.4929 0.087 Uiso 1 1 d R . .
C2 C -0.2628(16) -0.1230(9) 0.0547(7) 0.0344(18) Uani 1 1 d . . .
H2 H -0.3512 -0.0904 0.1060 0.041 Uiso 1 1 d R . .
O2 O 0.0543(10) -0.2650(6) -0.2625(5) 0.0391(15) Uani 1 1 d . . .
N2 N -0.2707(12) -0.5161(7) -0.7264(5) 0.0290(15) Uani 1 1 d . . .
H2A H -0.1986 -0.5914 -0.7440 0.970 Uiso 1 1 d R . .
C3 C -0.0324(16) -0.1507(9) 0.0947(7) 0.0342(18) Uani 1 1 d . . .
H3 H 0.0574 -0.1390 0.1766 0.041 Uiso 1 1 d R . .
C4 C 0.0358(15) -0.1996(8) -0.0125(7) 0.0299(17) Uani 1 1 d . . .
H4 H 0.1792 -0.2258 -0.0131 0.036 Uiso 1 1 d R . .
C5 C -0.1496(13) -0.2014(8) -0.1182(6) 0.0251(16) Uani 1 1 d . . .
C6 C -0.1289(14) -0.2322(8) -0.2461(7) 0.0289(17) Uani 1 1 d . . .
C7 C -0.458(2) -0.2863(10) -0.6688(8) 0.045(2) Uani 1 1 d . . .
H7A H -0.3327 -0.2059 -0.6742 0.054 Uiso 1 1 d R . .
H7B H -0.5840 -0.2503 -0.6427 0.054 Uiso 1 1 d R . .
C9 C -0.2584(13) -0.4598(8) -0.6105(6) 0.0247(16) Uani 1 1 d . . .
C11 C -0.3911(17) -0.4670(9) -0.8293(7) 0.0363(19) Uani 1 1 d . . .
H11A H -0.4757 -0.5484 -0.9029 0.044 Uiso 1 1 d R . .
H11B H -0.2662 -0.3989 -0.8483 0.044 Uiso 1 1 d R . .
C12 C -0.5742(18) -0.3967(10) -0.7936(8) 0.045(2) Uani 1 1 d . . .
H12A H -0.7158 -0.4694 -0.7908 0.054 Uiso 1 1 d R . .
H12B H -0.6344 -0.3508 -0.8559 0.054 Uiso 1 1 d R . .
C13 C -0.1403(13) -0.5224(8) -0.5136(6) 0.0262(16) Uani 1 1 d . . .
H13A H -0.2062 -0.6267 -0.5424 0.031 Uiso 1 1 d R . .
H13B H -0.1807 -0.4898 -0.4378 0.031 Uiso 1 1 d R . .
O3 O 0.342(2) -0.0688(11) -0.3515(9) 0.098(3) Uani 1 1 d . . .
O4 O -0.155(3) 0.0709(18) -0.4041(12) 0.068(4) Uani 0.50 1 d P . .
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 C5 2.023(7) . ?
Fe1 C5 2.023(7) 2 ?
Fe1 C1 2.025(8) . ?
Fe1 C1 2.025(8) 2 ?
Fe1 C4 2.026(8) 2 ?
Fe1 C4 2.026(8) . ?
Fe1 C2 2.032(8) 2 ?
Fe1 C2 2.032(8) . ?
Fe1 C3 2.035(8) 2 ?
Fe1 C3 2.035(8) . ?
C1 C2 1.410(11) . ?
C1 C5 1.427(10) . ?
C1 H1 0.9300 . ?
O1 C6 1.278(9) . ?
N1 C9 1.299(9) . ?
N1 C7 1.463(10) . ?
N1 H1A 0.9500 . ?
C2 C3 1.416(12) . ?
C2 H2 0.9299 . ?
O2 C6 1.227(9) . ?
N2 C9 1.315(9) . ?
N2 C11 1.462(9) . ?
N2 H2A 0.9500 . ?
C3 C4 1.413(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.411(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.484(10) . ?
C7 C12 1.500(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C13 1.495(10) . ?
C11 C12 1.493(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9699 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C13 1.515(14) 2_544 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9699 . ?
