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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/14/2001487.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001487
loop_
_publ_author_name
'Wu, L.'
'Pressprich, M.'
'Coppens, P.'
'DeMarco, M. J.'
_publ_section_title
;
 A new tetranuclear iron(III) complex with an [Fe₄O₂] core:
 synthesis, structure and Mössbauer studies of
 [Fe₄(μ₃-O)₂(μ-O₂CCH₃)₆Cl₂(3-Mepy)₄].CH₃C=N (3-Mepy
 = 3-methylpyridine)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1255
_journal_page_last               1258
_journal_paper_doi               10.1107/S0108270193002100
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C36 H46 Cl2 Fe4 N4 O14'
_chemical_formula_weight         1053.1
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.55(2)
_cell_angle_beta                 81.020(10)
_cell_angle_gamma                78.92(2)
_cell_formula_units_Z            2
_cell_length_a                   11.236(2)
_cell_length_b                   11.709(3)
_cell_length_c                   19.897(4)
_cell_volume                     2471.5(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.32
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1080
_cod_data_source_file            cr1024.cif
_cod_data_source_block           cr1024_structure_1_of_1
_cod_original_cell_volume        2471.0(10)
_cod_database_code               2001487
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe(1) -.26642(5) .37538(5) .28476(3)
Fe(2) .18939(5) .11913(5) .15050(3)
Fe(3) .02670(5) .21693(5) .28633(3)
Fe(4) -.12255(4) .18585(5) .18790(3)
Cl(1) -.36420(10) .27310(10) .38737(7)
Cl(2) .20660(10) -.08590(10) .15744(7)
O(A) -.1445(2) .2496(2) .27000(10)
O(B) .0460(2) .1401(2) .20950(10)
O(1) -.1675(2) .4473(2) .33520(10)
O(2) -.0061(2) .3076(3) .36390(10)
O(3) .2024(2) .1649(3) .3121(2)
O(4) .3027(3) .0820(3) .2267(2)
O(5) .1108(2) .1628(2) .05960(10)
O(6) -.0785(2) .1270(2) .09850(10)
O(7) -.3008(2) .2183(3) .1695(2)
O(8) -.3941(2) .3499(3) .2305(2)
O(9) .0854(2) .3661(2) .22320(10)
O(10) .2039(2) .2980(2) .1353(2)
O(11) -.2063(3) .4806(3) .18940(10)
O(12) -.1102(3) .3514(2) .12470(10)
N(1) -.4000(3) .5428(3) .2919(2)
N(2) .3649(3) .1213(3) .0815(2)
N(3) -.0050(3) .0538(3) .3618(2)
N(4) -.1649(3) .0115(3) .2428(2)
C(1) -.0773(4) .4017(4) .3689(3)
C(2) -.0558(5) .4660(5) .4206(3)
C(3) .2960(4) .1129(4) .2827(2)
C(4) .4099(4) .0836(5) .3179(3)
C(5) .0057(3) .1511(3) .0508(2)
C(6) -.0224(4) .1681(5) -.0224(2)
C(7) -.3884(3) .2931(4) .1849(2)
C(8) -.4971(4) .3174(5) .1465(3)
C(9) .1542(3) .3777(4) .1664(2)
C(10) .1820(5) .5004(4) .1344(3)
C(11) -.1518(3) .4546(4) .1345(2)
C(12) -.1381(7) .5532(5) .0725(3)
C(13) -.4488(4) .6116(4) .2370(2)
C(14) -.5380(5) .7088(5) .2400(3)
C(15) -.5760(5) .7376(5) .3024(3)
C(16) -.5252(5) .6685(4) .3618(3)
C(17) -.4387(4) .5728(4) .3531(2)
C(18) -.5639(7) .6950(6) .4312(3)
C(19) .3766(4) .2028(4) .0221(2)
C(20) .4856(5) .2113(5) -.0185(3)
C(21) .5864(4) .1362(5) .0018(3)
C(22) .5791(4) .0489(4) .0641(3)
C(23) .4660(4) .0457(4) .1009(2)
C(24) .6879(4) -.0340(5) .0899(3)
C(25) .0556(4) -.0518(4) .3534(3)
C(26) .0336(6) -.1550(5) .3992(4)
C(27) -.0572(6) -.1507(5) .4556(3)
C(28) -.1216(5) -.0443(6) .4629(3)
C(29) -.0912(4) .0569(4) .4157(3)
C(30) -.2193(8) -.0380(10) .5145(4)
C(31) -.2502(4) -.0010(4) .2972(3)
C(32) -.2790(4) -.1111(5) .3313(3)
C(33) -.2170(5) -.2118(4) .3097(3)
C(34) -.1268(4) -.1996(4) .2538(3)
C(35) -.1058(4) -.0857(4) .2221(2)
C(36) -.0547(7) -.3020(5) .2293(4)
C(37) .3095(8) .4112(8) .3401(5)
C(38) .2943(9) .4005(8) .4092(5)
N(5) .2840(10) .3820(10) .4713(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl(1) Fe(1) O(A) 96.90(10)
Cl(1) Fe(1) O(1) 93.70(10)
Cl(1) Fe(1) O(8) 99.80(10)
Cl(1) Fe(1) O(11) 171.00(10)
Cl(1) Fe(1) N(1) 90.20(10)
O(A) Fe(1) O(1) 95.70(10)
O(A) Fe(1) O(8) 99.60(10)
O(A) Fe(1) O(11) 90.40(10)
O(A) Fe(1) N(1) 172.70(10)
O(1) Fe(1) O(8) 163.80(10)
O(1) Fe(1) O(11) 90.80(10)
O(4) Fe(2) O(10) 88.10(10)
O(4) Fe(2) N(2) 82.20(10)
O(5) Fe(2) O(10) 88.00(10)
O(5) Fe(2) N(2) 85.10(10)
O(10) Fe(2) N(2) 80.80(10)
O(A) Fe(3) O(B) 83.00(10)
O(A) Fe(3) O(2) 92.70(10)
O(A) Fe(3) O(3) 173.30(10)
O(A) Fe(3) O(9) 100.30(10)
O(B) Fe(3) O(2) 175.10(10)
O(B) Fe(3) O(3) 97.40(10)
O(1) Fe(1) N(1) 82.30(10)
O(8) Fe(1) O(11) 83.80(10)
O(8) Fe(1) N(1) 81.90(10)
O(11) Fe(1) N(1) 82.60(10)
Cl(2) Fe(2) O(B) 99.00(10)
Cl(2) Fe(2) O(4) 89.40(10)
Cl(2) Fe(2) O(5) 92.30(10)
Cl(2) Fe(2) O(10) 170.20(10)
Cl(2) Fe(2) N(2) 89.5(2)
O(B) Fe(2) O(4) 95.50(10)
O(B) Fe(2) O(5) 96.70(10)
O(B) Fe(2) O(10) 90.60(10)
O(B) Fe(2) N(2) 171.20(10)
O(4) Fe(2) O(5) 167.20(10)
Fe(1) O(A) Fe(3) 130.50(10)
Fe(1) O(A) Fe(4) 123.00(10)
Fe(3) O(A) Fe(4) 96.80(10)
O(B) Fe(3) O(9) 92.00(10)
O(2) Fe(3) O(3) 87.10(10)
O(2) Fe(3) O(9) 86.50(10)
O(3) Fe(3) O(9) 86.60(10)
O(A) Fe(4) O(B) 83.00(10)
O(A) Fe(4) O(6) 172.60(10)
O(A) Fe(4) O(7) 97.90(10)
O(A) Fe(4) O(12) 91.10(10)
O(B) Fe(4) O(6) 91.30(10)
O(B) Fe(4) O(7) 174.90(10)
O(B) Fe(4) O(12) 98.80(10)
O(6) Fe(4) O(7) 88.30(10)
O(6) Fe(4) O(12) 85.10(10)
O(7) Fe(4) O(12) 86.30(10)
Fe(2) O(B) Fe(3) 124.30(10)
Fe(2) O(B) Fe(4) 129.80(10)
Fe(3) O(B) Fe(4) 96.80(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe(1) Cl(1) 2.3230(10)
Fe(1) O(A) 1.8560(10)
Fe(1) O(1) 2.020(2)
Fe(1) O(8) 2.031(2)
Fe(1) O(11) 2.081(2)
Fe(1) N(1) 2.249(2)
Fe(2) Cl(2) 2.3420(10)
Fe(2) O(B) 1.8540(10)
Fe(2) O(4) 2.042(2)
Fe(2) O(5) 2.043(2)
Fe(2) O(10) 2.075(2)
Fe(3) Fe(4) 2.8970(10)
Fe(2) N(2) 2.220(2)
Fe(3) O(A) 1.9500(10)
Fe(3) O(B) 1.9240(10)
Fe(3) O(2) 2.033(2)
Fe(3) O(3) 2.056(2)
Fe(3) O(9) 2.038(2)
Fe(4) O(A) 1.9240(10)
Fe(4) O(B) 1.9510(10)
Fe(4) O(6) 2.023(2)
Fe(4) O(7) 2.039(2)
Fe(4) O(12) 2.047(2)
