#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:35:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180111 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/09/7100985.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_7100985
loop_
_publ_author_name
'Danopoulos, Andreas A.'
'Wright, Joseph A.'
'Motherwell, Willam B.'
_publ_section_title
;
Molecular N2 complexes of iron stabilised by
N-heterocyclic 'pincer' dicarbene ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415562a
_journal_year                    2005
_chemical_formula_moiety         'C37 H45 Fe N7'
_chemical_formula_sum            'C37 H45 Fe N7'
_chemical_formula_weight         643.65
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.3(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.84(5)
_cell_length_b                   8.911(12)
_cell_length_c                   23.56(5)
_cell_measurement_temperature    120(2)
_cell_volume                     6679(20)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.280
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100985
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.29728(13) 0.1149(4) -0.03973(19) 0.0231(10) Uani 1 1 d . . .
C2 C 0.35868(13) 0.2623(5) -0.04697(19) 0.0245(10) Uani 1 1 d . . .
C3 C 0.36497(13) 0.2521(5) -0.14350(18) 0.0299(11) Uani 1 1 d . . .
H3 H 0.3756 0.2708 -0.1799 0.036 Uiso 1 1 calc R . .
C4 C 0.33162(14) 0.1673(5) -0.1331(2) 0.0293(11) Uani 1 1 d . . .
H4 H 0.3144 0.1132 -0.1599 0.035 Uiso 1 1 calc R . .
C5 C 0.41518(14) 0.4184(5) -0.09078(18) 0.0254(11) Uani 1 1 d . . .
C6 C 0.40379(14) 0.5701(5) -0.09179(19) 0.0286(11) Uani 1 1 d . . .
C7 C 0.43662(15) 0.6731(5) -0.0951(2) 0.0370(13) Uani 1 1 d . . .
H7 H 0.4304 0.7774 -0.0963 0.044 Uiso 1 1 calc R . .
C8 C 0.47761(15) 0.6272(6) -0.0967(2) 0.0434(14) Uani 1 1 d . . .
H8 H 0.4993 0.6997 -0.0994 0.052 Uiso 1 1 calc R . .
C9 C 0.48764(15) 0.4772(6) -0.0946(2) 0.0391(13) Uani 1 1 d . . .
H9 H 0.5163 0.4474 -0.0952 0.047 Uiso 1 1 calc R . .
C10 C 0.45668(14) 0.3690(5) -0.09161(19) 0.0287(11) Uani 1 1 d . . .
C11 C 0.46778(15) 0.2036(5) -0.0895(2) 0.0391(13) Uani 1 1 d . . .
H11 H 0.4442 0.1492 -0.0716 0.047 Uiso 1 1 calc R . .
C12 C 0.50820(16) 0.1707(6) -0.0541(2) 0.0528(16) Uani 1 1 d . . .
H12A H 0.5323 0.2133 -0.0731 0.079 Uiso 1 1 calc R . .
H12B H 0.5119 0.0619 -0.0503 0.079 Uiso 1 1 calc R . .
H12C H 0.5063 0.2158 -0.0164 0.079 Uiso 1 1 calc R . .
C13 C 0.47174(16) 0.1420(6) -0.1499(2) 0.0506(15) Uani 1 1 d . . .
H13A H 0.4455 0.1600 -0.1720 0.076 Uiso 1 1 calc R . .
H13B H 0.4774 0.0339 -0.1481 0.076 Uiso 1 1 calc R . .
H13C H 0.4949 0.1928 -0.1682 0.076 Uiso 1 1 calc R . .
C14 C 0.35813(14) 0.6193(5) -0.0909(2) 0.0312(12) Uani 1 1 d . . .
H14 H 0.3432 0.5467 -0.0664 0.037 Uiso 1 1 calc R . .
C15 C 0.33633(15) 0.6146(6) -0.1499(2) 0.0441(14) Uani 1 1 d . . .
H15A H 0.3517 0.6779 -0.1760 0.066 Uiso 1 1 calc R . .
H15B H 0.3075 0.6517 -0.1476 0.066 Uiso 1 1 calc R . .
H15C H 0.3358 0.5110 -0.1639 0.066 Uiso 1 1 calc R . .
C16 C 0.35318(16) 0.7758(5) -0.0649(2) 0.0510(15) Uani 1 1 d . . .
H16A H 0.3689 0.7805 -0.0283 0.076 Uiso 1 1 calc R . .
H16B H 0.3234 0.7954 -0.0591 0.076 Uiso 1 1 calc R . .
H16C H 0.3641 0.8514 -0.0906 0.076 Uiso 1 1 calc R . .
C17 C 0.26374(13) 0.0236(5) -0.0555(2) 0.0284(11) Uani 1 1 d . . .
H17 H 0.2588 -0.0060 -0.0939 0.034 Uiso 1 1 calc R . .
C18 C 0.23730(14) -0.0238(5) -0.0131(2) 0.0304(12) Uani 1 1 d . . .
H18 H 0.2138 -0.0862 -0.0224 0.036 Uiso 1 1 calc R . .
C19 C 0.24554(13) 0.0212(5) 0.0431(2) 0.0276(11) Uani 1 1 d . . .
H19 H 0.2282 -0.0119 0.0725 0.033 Uiso 1 1 calc R . .
C20 C 0.27904(13) 0.1137(5) 0.05484(19) 0.0232(10) Uani 1 1 d . . .
C21 C 0.32939(13) 0.2589(4) 0.10696(17) 0.0224(10) Uani 1 1 d . . .
C22 C 0.29817(13) 0.2572(5) 0.1939(2) 0.0309(11) Uani 1 1 d . . .
H22 H 0.2934 0.2784 0.2326 0.037 Uiso 1 1 calc R . .
C23 C 0.27380(14) 0.1734(5) 0.1594(2) 0.0287(11) Uani 1 1 d . . .
H23 H 0.2487 0.1230 0.1687 0.034 Uiso 1 1 calc R . .
C24 C 0.36656(14) 0.3939(5) 0.18816(18) 0.0256(11) Uani 1 1 d . . .
C25 C 0.40082(15) 0.3161(5) 0.2121(2) 0.0315(12) Uani 1 1 d . . .
C26 C 0.43351(15) 0.3994(6) 0.2373(2) 0.0412(14) Uani 1 1 d . . .
H26 H 0.4570 0.3493 0.2546 0.049 Uiso 1 1 calc R . .
C27 C 0.43210(16) 0.5526(6) 0.2374(2) 0.0422(14) Uani 1 1 d . . .
H27 H 0.4546 0.6078 0.2549 0.051 Uiso 1 1 calc R . .
C28 C 0.39801(16) 0.6287(6) 0.2122(2) 0.0402(13) Uani 1 1 d . . .
H28 H 0.3980 0.7354 0.2117 0.048 Uiso 1 1 calc R . .
C29 C 0.36379(14) 0.5509(5) 0.18753(19) 0.0296(11) Uani 1 1 d . . .
C30 C 0.32567(15) 0.6313(5) 0.1623(2) 0.0343(12) Uani 1 1 d . . .
H30 H 0.3136 0.5679 0.1306 0.041 Uiso 1 1 calc R . .
C31 C 0.29160(16) 0.6494(6) 0.2063(2) 0.0481(15) Uani 1 1 d . . .
H31A H 0.2817 0.5502 0.2177 0.072 Uiso 1 1 calc R . .
H31B H 0.2680 0.7071 0.1896 0.072 Uiso 1 1 calc R . .
H31C H 0.3034 0.7026 0.2397 0.072 Uiso 1 1 calc R . .
C32 C 0.33542(18) 0.7857(5) 0.1377(2) 0.0550(16) Uani 1 1 d . . .
H32A H 0.3432 0.8549 0.1687 0.083 Uiso 1 1 calc R . .
H32B H 0.3105 0.8241 0.1166 0.083 Uiso 1 1 calc R . .
H32C H 0.3588 0.7770 0.1120 0.083 Uiso 1 1 calc R . .
C33 C 0.40246(15) 0.1453(5) 0.2108(2) 0.0345(12) Uani 1 1 d . . .
H33 H 0.3852 0.1111 0.1769 0.041 Uiso 1 1 calc R . .
C34 C 0.38297(16) 0.0768(5) 0.2638(2) 0.0435(14) Uani 1 1 d . . .
H34A H 0.3995 0.1070 0.2979 0.065 Uiso 1 1 calc R . .
H34B H 0.3830 -0.0329 0.2607 0.065 Uiso 1 1 calc R . .
H34C H 0.3540 0.1127 0.2665 0.065 Uiso 1 1 calc R . .
C35 C 0.44659(16) 0.0821(6) 0.2057(2) 0.0527(16) Uani 1 1 d . . .
H35A H 0.4598 0.1283 0.1732 0.079 Uiso 1 1 calc R . .
H35B H 0.4450 -0.0268 0.2002 0.079 Uiso 1 1 calc R . .
H35C H 0.4634 0.1041 0.2405 0.079 Uiso 1 1 calc R . .
C36 C 0.39582(14) 0.0891(5) 0.0475(2) 0.0371(13) Uani 1 1 d . . .
H36A H 0.3911 0.0257 0.0812 0.045 Uiso 1 1 calc R . .
H36B H 0.4029 0.0311 0.0133 0.045 Uiso 1 1 calc R . .
C37 C 0.41758(15) 0.2212(6) 0.0570(2) 0.0415(13) Uani 1 1 d . . .
H37A H 0.4387 0.2478 0.0290 0.050 Uiso 1 1 calc R . .
H37B H 0.4269 0.2424 0.0968 0.050 Uiso 1 1 calc R . .
Fe1 Fe 0.355457(19) 0.27101(7) 0.03471(3) 0.02403(19) Uani 1 1 d . . .
N1 N 0.37353(13) 0.4638(5) 0.04322(16) 0.0361(10) Uani 1 1 d . . .
N2 N 0.38736(15) 0.5788(5) 0.04892(18) 0.0501(13) Uani 1 1 d . . .
N3 N 0.30560(11) 0.1619(4) 0.01471(16) 0.0229(9) Uani 1 1 d . . .
N4 N 0.32733(11) 0.1748(4) -0.07437(15) 0.0246(9) Uani 1 1 d . . .
N5 N 0.38160(11) 0.3090(4) -0.09217(15) 0.0248(9) Uani 1 1 d . . .
N6 N 0.29235(11) 0.1740(4) 0.10676(15) 0.0239(9) Uani 1 1 d . . .
N7 N 0.33215(10) 0.3089(4) 0.16321(15) 0.0239(9) 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
C1 N3 1.365(6) . ?
C1 C17 1.382(6) . ?
C1 N4 1.389(6) . ?
C2 N5 1.380(6) . ?
C2 N4 1.403(6) . ?
C2 Fe1 1.933(6) . ?
C3 C4 1.334(6) . ?
C3 N5 1.396(6) . ?
C3 H3 0.9500 . ?
C4 N4 1.396(6) . ?
C4 H4 0.9500 . ?
C5 C10 1.394(6) . ?
C5 C6 1.399(6) . ?
C5 N5 1.446(5) . ?
C6 C7 1.396(6) . ?
C6 C14 1.519(6) . ?
C7 C8 1.370(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.375(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.516(7) . ?
C11 C12 1.533(7) . ?
C11 C13 1.536(7) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.529(7) . ?
C14 C16 1.534(6) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.398(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(6) . ?
C19 H19 0.9500 . ?
C20 N3 1.363(6) . ?
C20 N6 1.387(6) . ?
C21 N7 1.397(6) . ?
C21 N6 1.401(5) . ?
C21 Fe1 1.927(6) . ?
C22 C23 1.330(6) . ?
C22 N7 1.403(6) . ?
C22 H22 0.9500 . ?
C23 N6 1.394(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(6) . ?
C24 C29 1.402(6) . ?
C24 N7 1.438(6) . ?
C25 C26 1.393(7) . ?
C25 C33 1.523(7) . ?
C26 C27 1.365(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.398(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.511(7) . ?
C30 C32 1.529(6) . ?
C30 C31 1.539(7) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.523(6) . ?
C33 C34 1.542(7) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.379(6) . ?
C36 Fe1 2.083(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 Fe1 2.074(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
Fe1 N1 1.820(5) . ?
Fe1 N3 1.905(4) . ?
N1 N2 1.121(5) . ?
