
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_BARTOF
_audit_creation_date 2012-08-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BARTOF
_database_code_depnum_ccdc_archive 'CCDC 882364'
_chemical_formula_sum 'C35 H47 Fe1 N5'
_chemical_formula_moiety
;
C35 H47 Fe1 N5
;
_journal_coden_Cambridge 9
_journal_volume 51
_journal_year 2012
_journal_page_first 3770
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"S.C.E.Stieber"
"C.Milsmann"
"J.M.Hoyt"
"Z.R.Turner"
"K.D.Finkelstein"
"K.Wieghardt"
"S.DeBeer"
"P.J.Chirik"
_chemical_name_systematic
;
(dinitrogen)-(2,6-bis(1-(2,6-diisopropylphenylimino)propyl)pyridine)-iron
;
_cell_volume   3223.482
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.223
_exptl_crystal_description 'shard'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0341
_refine_ls_wR_factor_gt 0.0341
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 11.7453(8)
_cell_length_b 13.4821(9)
_cell_length_c 21.1639(14)
_cell_angle_alpha 90
_cell_angle_beta 105.877(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Fe 1.52
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.65830(13) 0.08144(12) 0.87857(8)
H1 H 0.61900 0.14630 0.86620
H2 H 0.65870 0.06740 0.92450
C2 C 0.78374(12) 0.08806(11) 0.87456(7)
C3 C 0.86925(12) 0.01281(11) 0.90049(7)
C4 C 0.85987(13) -0.07128(11) 0.93727(7)
H3 H 0.78740 -0.08620 0.94700
C5 C 0.95756(13) -0.13289(11) 0.95950(7)
H4 H 0.95190 -0.19000 0.98470
C6 C 1.06376(13) -0.11145(11) 0.94505(7)
H5 H 1.12990 -0.15450 0.95930
C7 C 1.07150(12) -0.02585(11) 0.90940(7)
C8 C 1.17200(13) 0.01596(11) 0.89323(7)
C9 C 0.58689(14) 0.00082(13) 0.83379(9)
H6 H 0.58940 0.01250 0.78850
H7 H 0.50460 0.00280 0.83590
H8 H 0.62100 -0.06430 0.84840
C10 C 1.29060(13) -0.03475(12) 0.91086(8)
H9 H 1.30970 -0.05630 0.95730
H10 H 1.35170 0.01370 0.90700
C11 C 1.29643(15) -0.12479(13) 0.86790(9)
H11 H 1.23400 -0.17190 0.86990
H12 H 1.37390 -0.15690 0.88390
H13 H 1.28520 -0.10320 0.82240
C12 C 0.75650(12) 0.24867(11) 0.82214(7)
C13 C 0.69926(12) 0.25559(11) 0.75476(7)
C14 C 0.64144(13) 0.34391(12) 0.73081(8)
H14 H 0.60310 0.35000 0.68520
C15 C 0.63898(13) 0.42277(11) 0.77227(8)
H15 H 0.60010 0.48270 0.75520
C16 C 0.69370(13) 0.41374(11) 0.83895(8)
H16 H 0.69050 0.46760 0.86730
C17 C 0.75324(13) 0.32730(11) 0.86524(8)
C18 C 0.70268(14) 0.17202(12) 0.70740(8)
H17 H 0.74450 0.11430 0.73340
C19 C 0.57848(15) 0.13810(13) 0.66883(9)
H18 H 0.53340 0.11880 0.69960
H19 H 0.58490 0.08120 0.64120
H20 H 0.53770 0.19260 0.64110
C20 C 0.77279(16) 0.20436(14) 0.65947(9)
H21 H 0.73000 0.25760 0.63120
H22 H 0.78220 0.14770 0.63230
H23 H 0.85100 0.22850 0.68430
C21 C 0.81314(14) 0.32047(12) 0.93855(8)
H24 H 0.85420 0.25490 0.94720
C22 C 0.72261(15) 0.32475(14) 0.97870(9)
H25 H 0.68070 0.38830 0.97100
H26 H 0.76360 0.31820 1.02550
H27 H 0.66570 0.27040 0.96530
C23 C 0.90665(16) 0.40148(14) 0.96148(9)
H28 H 0.96320 0.39890 0.93500
H29 H 0.94860 0.39080 1.00780
H30 H 0.86800 0.46660 0.95630
C24 C 1.24215(12) 0.15747(11) 0.84615(8)
C25 C 1.25945(13) 0.14404(12) 0.78349(8)
C26 C 1.34647(14) 0.20066(13) 0.76742(8)
H31 H 1.35940 0.19320 0.72530
C27 C 1.41459(14) 0.26764(13) 0.81134(9)
H32 H 1.47380 0.30530 0.79940
C28 C 1.39633(13) 0.27956(12) 0.87248(8)
H33 H 1.44370 0.32550 0.90250
C29 C 1.30970(13) 0.22559(12) 0.89120(8)
C30 C 1.18294(14) 0.07232(13) 0.73453(8)
H34 H 1.16580 0.01430 0.75990
C31 C 1.24279(19) 0.03283(18) 0.68439(11)
H35 H 1.25360 0.08710 0.65570
H36 H 1.19330 -0.01890 0.65790
H37 H 1.32010 0.00480 0.70720
C32 C 1.06472(17) 0.12118(15) 0.70051(11)
H38 H 1.02330 0.13870 0.73330
H39 H 1.01610 0.07490 0.66860
H40 H 1.07890 0.18130 0.67780
C33 C 1.29162(14) 0.24131(13) 0.95890(8)
H41 H 1.22160 0.20100 0.96150
C34 C 1.39876(15) 0.20523(14) 1.01304(9)
H42 H 1.41250 0.13480 1.00630
H43 H 1.38350 0.21420 1.05600
H44 H 1.46880 0.24360 1.01150
C35 C 1.26534(17) 0.35005(14) 0.97041(9)
H45 H 1.33590 0.39020 0.97290
H46 H 1.24340 0.35590 1.01170
H47 H 1.19990 0.37360 0.93400
N1 N 0.8280(1) 0.16272(9) 0.84663(6)
N2 N 0.97492(10) 0.03492(9) 0.88776(6)
N3 N 1.14829(10) 0.10395(10) 0.86288(6)
N4 N 1.01171(11) 0.27864(10) 0.82425(7)
N5 N 1.02413(14) 0.35785(12) 0.81304(9)
Fe1 Fe 0.988640(18) 0.150213(16) 0.843700(11)
#END
