#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/09/7100994.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_7100994
loop_
_publ_author_name
'S. Brooker'
'John D. Cashion'
'Marco H. Klingele'
'Boujemaa Moubaraki'
'Keith S. Murray'
_publ_section_title
;
The first X-ray crystal structure determination of
a dinuclear complex trapped in the [low spin-high spin] state:
[FeII2(PMAT)2](BF4)4 DMF
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415891a
_journal_year                    2005
_chemical_formula_sum            'C35 H47 B4 F16 Fe2 N17 O'
_chemical_formula_weight         1180.84
_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                105.919(1)
_cell_angle_beta                 90.564(1)
_cell_angle_gamma                117.119(1)
_cell_formula_units_Z            2
_cell_length_a                   11.2253(1)
_cell_length_b                   12.1026(2)
_cell_length_c                   20.4672(3)
_cell_measurement_temperature    123(2)
_cell_volume                     2350.23(6)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.669
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7100994
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 0.41303(6) 0.25210(6) 0.66003(3) 0.01332(18) Uani 1 1 d . . .
Fe2 Fe 0.58885(6) 0.23748(6) 0.83813(3) 0.01464(18) Uani 1 1 d . . .
N1 N 0.3153(3) 0.0590(3) 0.61761(16) 0.0163(7) Uani 1 1 d . . .
N2 N 0.2226(4) 0.2305(4) 0.63681(18) 0.0192(8) Uani 1 1 d . . .
H2X H 0.215(5) 0.297(5) 0.625(2) 0.023 Uiso 1 1 d . . .
N3 N 0.3510(3) 0.2374(3) 0.74723(17) 0.0154(7) Uani 1 1 d . . .
N4 N 0.4055(3) 0.2352(3) 0.80668(16) 0.0145(7) Uani 1 1 d . . .
N5 N 0.4731(4) 0.2212(4) 0.93122(19) 0.0265(9) Uani 1 1 d . . .
H5X H 0.523(5) 0.288(5) 0.963(3) 0.032 Uiso 1 1 d . . .
N6 N 0.4909(4) 0.0321(4) 0.82867(19) 0.0236(8) Uani 1 1 d . . .
N7 N 0.2022(3) 0.2095(3) 0.81586(17) 0.0158(7) Uani 1 1 d . . .
N8 N 0.0786(4) 0.1891(4) 0.8389(2) 0.0247(9) Uani 1 1 d . . .
H8X H 0.102(5) 0.249(5) 0.874(3) 0.030 Uiso 1 1 d . . .
H8Y H 0.055(5) 0.132(5) 0.854(3) 0.030 Uiso 1 1 d . . .
C1 C 0.3610(5) -0.0252(4) 0.6203(2) 0.0213(9) Uani 1 1 d . . .
H1 H 0.4500 0.0092 0.6437 0.026 Uiso 1 1 calc R . .
C2 C 0.2856(5) -0.1581(4) 0.5911(2) 0.0261(10) Uani 1 1 d . . .
H2 H 0.3217 -0.2140 0.5944 0.031 Uiso 1 1 calc R . .
C3 C 0.1564(5) -0.2089(5) 0.5569(2) 0.0303(11) Uani 1 1 d . . .
H3 H 0.1019 -0.3005 0.5361 0.036 Uiso 1 1 calc R . .
C4 C 0.1079(5) -0.1235(4) 0.5534(2) 0.0271(11) Uani 1 1 d . . .
H4 H 0.0190 -0.1561 0.5304 0.033 Uiso 1 1 calc R . .
C5 C 0.1894(4) 0.0091(4) 0.5835(2) 0.0208(9) Uani 1 1 d . . .
C6 C 0.1492(5) 0.1089(5) 0.5773(2) 0.0243(10) Uani 1 1 d . . .
H6A H 0.1716 0.1288 0.5338 0.029 Uiso 1 1 calc R . .
H6B H 0.0502 0.0736 0.5763 0.029 Uiso 1 1 calc R . .
C8 C 0.1498(4) 0.2301(5) 0.6980(2) 0.0221(10) Uani 1 1 d . . .
H8A H 0.1413 0.3108 0.7138 0.027 Uiso 1 1 calc R . .
H8B H 0.0576 0.1541 0.6854 0.027 Uiso 1 1 calc R . .
C9 C 0.2294(4) 0.2225(4) 0.7539(2) 0.0159(9) Uani 1 1 d . . .
C10 C 0.3140(4) 0.2175(4) 0.8475(2) 0.0162(9) Uani 1 1 d . . .
C11 C 0.3375(4) 0.2118(5) 0.9178(2) 0.0256(11) Uani 1 1 d . . .
H11A H 0.2661 0.1286 0.9222 0.031 Uiso 1 1 calc R . .
H11B H 0.3327 0.2846 0.9522 0.031 Uiso 1 1 calc R . .
C13 C 0.4672(5) 0.1068(5) 0.9466(2) 0.0313(12) Uani 1 1 d . . .
H13A H 0.3976 0.0778 0.9763 0.038 Uiso 1 1 calc R . .
H13B H 0.5558 0.1313 0.9718 0.038 Uiso 1 1 calc R . .
C14 C 0.4334(5) -0.0022(5) 0.8818(3) 0.0283(11) Uani 1 1 d . . .
C15 C 0.3467(6) -0.1326(6) 0.8767(3) 0.0459(15) Uani 1 1 d . . .
H15 H 0.3038 -0.1543 0.9145 0.055 Uiso 1 1 calc R . .
C16 C 0.3244(6) -0.2285(6) 0.8164(3) 0.0519(17) Uani 1 1 d . . .
H16 H 0.2678 -0.3178 0.8123 0.062 Uiso 1 1 calc R . .
C17 C 0.3849(6) -0.1941(6) 0.7619(3) 0.0497(16) Uani 1 1 d . . .
H17 H 0.3692 -0.2588 0.7193 0.060 Uiso 1 1 calc R . .
C18 C 0.4692(5) -0.0629(5) 0.7706(3) 0.0311(11) Uani 1 1 d . . .
H18 H 0.5136 -0.0394 0.7335 0.037 Uiso 1 1 calc R . .
N9 N 0.4975(4) 0.4457(4) 0.68910(18) 0.0198(8) Uani 1 1 d . . .
N10 N 0.4922(4) 0.2785(4) 0.57120(18) 0.0206(8) Uani 1 1 d . . .
H10X H 0.443(5) 0.220(5) 0.530(2) 0.025 Uiso 1 1 d . . .
N11 N 0.5843(3) 0.2595(3) 0.68369(16) 0.0136(7) Uani 1 1 d . . .
N12 N 0.6447(3) 0.2539(3) 0.74063(16) 0.0131(7) Uani 1 1 d . . .
N13 N 0.8041(4) 0.2580(4) 0.84273(19) 0.0207(8) Uani 1 1 d . . .
H13X H 0.787(5) 0.192(5) 0.859(2) 0.025 Uiso 1 1 d . . .
N14 N 0.7185(4) 0.4422(3) 0.89125(17) 0.0173(8) Uani 1 1 d . . .
N15 N 0.7840(3) 0.2837(3) 0.66573(17) 0.0176(8) Uani 1 1 d . . .
N16 N 0.9061(4) 0.3087(6) 0.6398(3) 0.0358(12) Uani 1 1 d . . .
H16X H 0.883(6) 0.238(6) 0.601(3) 0.043 Uiso 1 1 d . . .
H16Y H 0.933(7) 0.350(6) 0.623(3) 0.043 Uiso 1 1 d . . .
C41 C 0.5181(5) 0.5269(4) 0.7530(2) 0.0256(10) Uani 1 1 d . . .
H41 H 0.4882 0.4898 0.7889 0.031 Uiso 1 1 calc R . .
C42 C 0.5797(6) 0.6594(5) 0.7688(3) 0.0372(13) Uani 1 1 d . . .
H42 H 0.5911 0.7136 0.8144 0.045 Uiso 1 1 calc R . .
C43 C 0.6254(8) 0.7129(6) 0.7161(3) 0.0568(19) Uani 1 1 d . . .
H43 H 0.6712 0.8050 0.7254 0.068 Uiso 1 1 calc R . .
C44 C 0.6039(7) 0.6323(5) 0.6511(3) 0.0492(16) Uani 1 1 d . . .
H44 H 0.6337 0.6679 0.6147 0.059 Uiso 1 1 calc R . .
C45 C 0.5399(5) 0.5009(5) 0.6382(2) 0.0267(11) Uani 1 1 d . . .
C46 C 0.5047(5) 0.4047(5) 0.5673(2) 0.0273(11) Uani 1 1 d . . .
H46A H 0.4179 0.3890 0.5443 0.033 Uiso 1 1 calc R . .
H46B H 0.5760 0.4412 0.5397 0.033 Uiso 1 1 calc R . .
C48 C 0.6241(5) 0.2743(5) 0.5698(2) 0.0242(10) Uani 1 1 d . . .
H48A H 0.6117 0.1939 0.5343 0.029 Uiso 1 1 calc R . .
H48B H 0.6934 0.3508 0.5585 0.029 Uiso 1 1 calc R . .
C49 C 0.6684(4) 0.2759(4) 0.6385(2) 0.0173(9) Uani 1 1 d . . .
C50 C 0.7656(4) 0.2686(4) 0.7284(2) 0.0164(9) Uani 1 1 d . . .
C51 C 0.8601(4) 0.2649(5) 0.7783(2) 0.0234(10) Uani 1 1 d . . .
H51A H 0.8734 0.1878 0.7583 0.028 Uiso 1 1 calc R . .
H51B H 0.9493 0.3444 0.7879 0.028 Uiso 1 1 calc R . .
C53 C 0.8873(5) 0.3736(5) 0.9024(2) 0.0257(10) Uani 1 1 d . . .
H53A H 0.9843 0.4061 0.8979 0.031 Uiso 1 1 calc R . .
H53B H 0.8735 0.3485 0.9450 0.031 Uiso 1 1 calc R . .
C54 C 0.8507(4) 0.4814(4) 0.9079(2) 0.0209(9) Uani 1 1 d . . .
C55 C 0.9474(5) 0.6137(5) 0.9319(2) 0.0326(12) Uani 1 1 d . . .
H55 H 1.0408 0.6394 0.9421 0.039 Uiso 1 1 calc R . .
C56 C 0.9044(6) 0.7057(5) 0.9403(3) 0.0362(13) Uani 1 1 d . . .
H56 H 0.9678 0.7962 0.9566 0.043 Uiso 1 1 calc R . .
C57 C 0.7688(6) 0.6653(5) 0.9250(2) 0.0317(12) Uani 1 1 d . . .
H57 H 0.7370 0.7274 0.9311 0.038 Uiso 1 1 calc R . .
C58 C 0.6798(5) 0.5342(4) 0.9008(2) 0.0232(10) Uani 1 1 d . . .
H58 H 0.5861 0.5073 0.8902 0.028 Uiso 1 1 calc R . .
B1 B 1.2011(7) 0.4780(6) 0.5722(3) 0.0378(14) Uani 1 1 d . . .
F11 F 1.0845(4) 0.4923(4) 0.5707(2) 0.0600(10) Uani 1 1 d . . .
F12 F 1.2418(4) 0.4940(4) 0.64173(18) 0.0606(10) Uani 1 1 d . . .
F13 F 1.1754(4) 0.3574(3) 0.5372(2) 0.0796(14) Uani 1 1 d . . .
F14 F 1.3055(4) 0.5740(3) 0.5547(2) 0.0647(11) Uani 1 1 d . . .
B2 B 0.7061(6) -0.0414(5) 0.5941(3) 0.0264(12) Uani 1 1 d . . .
F21 F 0.8440(4) 0.0420(4) 0.6043(3) 0.0992(17) Uani 1 1 d . . .
F22 F 0.6870(5) -0.1644(3) 0.56197(16) 0.0710(13) Uani 1 1 d . . .
F23 F 0.6501(4) -0.0020(3) 0.55213(16) 0.0583(10) Uani 1 1 d . . .
F24 F 0.6634(5) -0.0254(4) 0.65569(17) 0.0720(12) Uani 1 1 d . . .
B3 B 0.7951(7) 0.0064(6) 0.9122(3) 0.0367(14) Uani 1 1 d . . .
F31 F 0.7745(4) -0.0005(3) 0.84341(18) 0.0534(9) Uani 1 1 d . . .
F32 F 0.8024(4) 0.1189(3) 0.95227(19) 0.0675(11) Uani 1 1 d . . .
F33 F 0.9203(4) 0.0047(4) 0.9196(3) 0.0848(15) Uani 1 1 d . . .
F34 F 0.6929(4) -0.1010(3) 0.92185(19) 0.0623(11) Uani 1 1 d . . .
B4 B 0.2934(6) 0.5344(5) 0.9138(3) 0.0260(12) Uani 1 1 d . . .
F41 F 0.2359(4) 0.4348(3) 0.94187(15) 0.0621(11) Uani 1 1 d . . .
F42 F 0.2329(4) 0.4852(3) 0.84503(15) 0.0501(9) Uani 1 1 d . . .
F43 F 0.4279(4) 0.5829(4) 0.9189(2) 0.0859(15) Uani 1 1 d . . .
F44 F 0.2637(3) 0.6331(3) 0.94873(15) 0.0391(7) Uani 1 1 d . . .
O100 O -0.1333(7) -0.4563(7) 0.6561(5) 0.053(2) Uani 0.50 1 d P A 1
N100 N -0.0598(9) -0.2413(9) 0.7095(5) 0.036(2) Uani 0.50 1 d P A 1
C100 C -0.1085(9) -0.3488(9) 0.6561(5) 0.028(2) Uani 0.50 1 d P A 1
H100 H -0.1260 -0.3400 0.6128 0.034 Uiso 0.50 1 calc PR A 1
C101 C -0.0172(8) -0.2603(8) 0.7589(5) 0.097(3) Uani 0.50 1 d P A 1
H10A H -0.0230 -0.3470 0.7442 0.116 Uiso 0.50 1 calc PR A 1
H10B H -0.0722 -0.2556 0.7954 0.116 Uiso 0.50 1 calc PR A 1
H10C H 0.0774 -0.1935 0.7763 0.116 Uiso 0.50 1 calc PR A 1
C102 C -0.0389(13) -0.1190(10) 0.7045(6) 0.049(3) Uani 0.50 1 d P A 1
H10D H -0.0879 -0.0860 0.7367 0.059 Uiso 0.50 1 calc PR A 1
H10E H -0.0726 -0.1304 0.6575 0.059 Uiso 0.50 1 calc PR A 1
H10F H 0.0581 -0.0564 0.7158 0.059 Uiso 0.50 1 calc PR A 1
O200 O 0.0895(11) -0.0520(10) 0.8038(6) 0.089(4) Uani 0.50 1 d P B 2
N200 N -0.0172(8) -0.2603(8) 0.7589(5) 0.097(3) Uani 0.50 1 d P B 2
C200 C 0.0094(17) -0.1701(14) 0.8011(7) 0.055(4) Uani 0.50 1 d P B 2
H200 H -0.0325 -0.1812 0.8406 0.066 Uiso 0.50 1 calc PR B 2
C201 C 0.038(2) -0.2601(18) 0.6888(8) 0.108(7) Uani 0.50 1 d P B 2
H20A H 0.0958 -0.1698 0.6895 0.129 Uiso 0.50 1 calc PR B 2
H20B H -0.0377 -0.3039 0.6510 0.129 Uiso 0.50 1 calc PR B 2
H20C H 0.0918 -0.3065 0.6822 0.129 Uiso 0.50 1 calc PR B 2
C202 C -0.0976(17) -0.3981(15) 0.7549(8) 0.079(5) Uani 0.50 1 d P B 2
H20D H -0.0379 -0.4289 0.7694 0.094 Uiso 0.50 1 calc PR B 2
H20E H -0.1423 -0.4504 0.7074 0.094 Uiso 0.50 1 calc PR B 2
H20F H -0.1662 -0.4070 0.7852 0.094 Uiso 0.50 1 calc PR B 2
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 N11 1.934(3) . y
Fe1 N3 1.946(3) . y
Fe1 N9 1.986(4) . y
Fe1 N1 1.987(4) . y
Fe1 N2 2.066(4) . y
Fe1 N10 2.071(4) . y
Fe2 N12 2.131(3) . y
Fe2 N4 2.136(3) . y
Fe2 N14 2.155(4) . y
Fe2 N6 2.159(4) . y
Fe2 N13 2.312(4) . y
Fe2 N5 2.319(4) . y
N1 C1 1.347(5) . ?
N1 C5 1.349(5) . ?
N2 C6 1.490(6) . ?
N2 C8 1.502(6) . ?
N3 C9 1.307(5) . ?
N3 N4 1.369(5) . ?
N4 C10 1.309(5) . ?
N5 C13 1.475(6) . ?
N5 C11 1.491(6) . ?
N6 C18 1.335(6) . ?
N6 C14 1.338(6) . ?
N7 C9 1.342(5) . ?
N7 C10 1.358(5) . ?
N7 N8 1.404(5) . ?
C1 C2 1.372(6) . ?
C2 C3 1.378(7) . ?
C3 C4 1.388(7) . ?
C4 C5 1.378(6) . ?
C5 C6 1.503(6) . ?
C8 C9 1.492(6) . ?
C10 C11 1.484(6) . ?
C13 C14 1.489(7) . ?
C14 C15 1.398(7) . ?
C15 C16 1.370(9) . ?
C16 C17 1.375(9) . ?
C17 C18 1.386(7) . ?
N9 C41 1.346(5) . ?
N9 C45 1.364(5) . ?
N10 C46 1.492(6) . ?
N10 C48 1.506(6) . ?
N11 C49 1.316(5) . ?
N11 N12 1.376(5) . ?
N12 C50 1.321(5) . ?
N13 C53 1.473(6) . ?
N13 C51 1.474(6) . ?
N14 C58 1.338(5) . ?
N14 C54 1.344(5) . ?
N15 C50 1.350(5) . ?
N15 C49 1.359(5) . ?
N15 N16 1.406(5) . ?
C41 C42 1.362(7) . ?
C42 C43 1.393(8) . ?
C43 C44 1.359(8) . ?
C44 C45 1.356(7) . ?
C45 C46 1.503(6) . ?
C48 C49 1.480(6) . ?
C50 C51 1.488(6) . ?
C53 C54 1.514(6) . ?
C54 C55 1.399(7) . ?
C55 C56 1.375(7) . ?
C56 C57 1.372(8) . ?
C57 C58 1.369(7) . ?
B1 F13 1.328(7) . ?
B1 F14 1.359(7) . ?
B1 F11 1.398(7) . ?
B1 F12 1.423(7) . ?
B2 F24 1.349(6) . ?
B2 F23 1.358(7) . ?
B2 F22 1.365(6) . ?
B2 F21 1.383(7) . ?
B3 F32 1.348(7) . ?
B3 F34 1.353(7) . ?
B3 F31 1.398(7) . ?
B3 F33 1.422(7) . ?
B4 F43 1.338(7) . ?
B4 F41 1.370(6) . ?
B4 F42 1.396(6) . ?
B4 F44 1.396(6) . ?
O100 C100 1.200(12) . ?
N100 C101 1.234(11) . ?
N100 C100 1.320(13) . ?
N100 C102 1.423(14) . ?
O200 C200 1.280(16) . ?
