#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:05:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179501 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/98/4339848.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_4339848
loop_
_publ_author_name
'Bart, Suzanne C.'
'Lobkovsky, Emil'
'Bill, Eckhard'
'Wieghardt, Karl'
'Chirik, Paul J.'
_publ_section_title
;
 Neutral-ligand complexes of bis(imino)pyridine iron: synthesis,
 structure, and spectroscopy.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7055
_journal_page_last               7063
_journal_paper_doi               10.1021/ic700869h
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C43 H61 Fe N5'
_chemical_formula_weight         703.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.337(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4081(7)
_cell_length_b                   14.9988(8)
_cell_length_c                   23.7741(13)
_cell_measurement_reflns_used    9341
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.39
_cell_measurement_theta_min      2.72
_cell_volume                     4061.0(4)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43664
_diffrn_reflns_theta_full        29.48
_diffrn_reflns_theta_max         29.48
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.8710
_exptl_absorpt_correction_T_min  0.8228
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0617P)²+0.9659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                8660
_reflns_number_total             10855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700869h-file001.cif
_cod_data_source_block           scb31
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4339848
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Fe1 Fe 0.812347(15) 0.255437(11) 0.127216(7) 0.01715(6) Uani 1 1 d .
N1 N 0.74924(9) 0.33919(7) 0.07131(4) 0.0197(2) Uani 1 1 d .
N2 N 0.90847(9) 0.35168(7) 0.14309(4) 0.0193(2) Uani 1 1 d .
N3 N 0.88262(10) 0.21972(7) 0.19989(4) 0.0206(2) Uani 1 1 d .
N4 N 0.98266(11) 0.17270(8) 0.05287(5) 0.0277(2) Uani 1 1 d .
N5 N 0.60760(11) 0.12870(8) 0.12775(5) 0.0296(3) Uani 1 1 d .
C1 C 0.78310(15) 0.48389(10) 0.02102(7) 0.0329(3) Uani 1 1 d .
H1A H 0.8403 0.4808 -0.0081 0.039 Uiso 1 1 calc R
H1B H 0.7864 0.5430 0.0386 0.039 Uiso 1 1 calc R
H1C H 0.7041 0.4734 0.0039 0.039 Uiso 1 1 calc R
C2 C 0.81157(12) 0.41395(8) 0.06503(6) 0.0220(2) Uani 1 1 d .
C3 C 0.90717(11) 0.42226(8) 0.10553(5) 0.0208(2) Uani 1 1 d .
C4 C 0.99253(12) 0.48858(9) 0.11219(6) 0.0254(3) Uani 1 1 d .
H4 H 0.9916(16) 0.5351(12) 0.0875(7) 0.031(4) Uiso 1 1 d .
C5 C 1.07659(13) 0.48377(10) 0.15698(7) 0.0293(3) Uani 1 1 d .
H5 H 1.1308(18) 0.5284(12) 0.1613(8) 0.038(5) Uiso 1 1 d .
C6 C 1.07514(13) 0.41354(10) 0.19554(6) 0.0272(3) Uani 1 1 d .
H6 H 1.1325(17) 0.4104(12) 0.2273(8) 0.034(5) Uiso 1 1 d .
C7 C 0.98969(12) 0.34733(9) 0.18828(5) 0.0222(2) Uani 1 1 d .
C8 C 0.97092(12) 0.27018(9) 0.22134(6) 0.0236(3) Uani 1 1 d .
C9 C 1.04319(17) 0.24992(12) 0.27466(8) 0.0375(4) Uani 1 1 d .
H9B H 1.014(2) 0.2011(15) 0.2932(9) 0.054(6) Uiso 1 1 d .
H41A H 1.044(3) 0.299(2) 0.2987(12) 0.092(10) Uiso 1 1 d .
H9C H 1.120(3) 0.2394(17) 0.2660(12) 0.081(9) Uiso 1 1 d .
C10 C 0.90794(12) 0.19644(8) 0.08177(5) 0.0217(2) Uani 1 1 d .
C11 C 1.09931(13) 0.19288(10) 0.03286(7) 0.0305(3) Uani 1 1 d .
C12 C 1.1416(2) 0.11474(16) 0.00008(11) 0.0542(5) Uani 1 1 d .
H12C H 1.147(2) 0.0617(16) 0.0237(10) 0.060(7) Uiso 1 1 d .
H12B H 1.086(2) 0.1053(15) -0.0308(10) 0.057(6) Uiso 1 1 d .
H12A H 1.221(2) 0.1306(15) -0.0125(10) 0.060(6) Uiso 1 1 d .
C13 C 1.18046(17) 0.21120(17) 0.08466(9) 0.0484(5) Uani 1 1 d .
H13C H 1.258(2) 0.2253(15) 0.0730(9) 0.053(6) Uiso 1 1 d .
H13B H 1.149(3) 0.265(2) 0.1039(14) 0.103(11) Uiso 1 1 d .
H13A H 1.188(2) 0.1558(17) 0.1080(11) 0.069(7) Uiso 1 1 d .
C14 C 1.0873(2) 0.27630(18) -0.00359(12) 0.0574(6) Uani 1 1 d .
H14C H 1.039(3) 0.2616(17) -0.0361(13) 0.077(9) Uiso 1 1 d .
H14B H 1.164(3) 0.2929(18) -0.0178(11) 0.075(7) Uiso 1 1 d .
H14A H 1.050(3) 0.326(2) 0.0145(12) 0.090(9) Uiso 1 1 d .
C15 C 0.68655(12) 0.17842(8) 0.12671(5) 0.0218(2) Uani 1 1 d .
C16 C 0.53783(13) 0.05029(10) 0.11390(7) 0.0297(3) Uani 1 1 d .
C17 C 0.4603(3) 0.0317(2) 0.16212(11) 0.0742(9) Uani 1 1 d .
H17C H 0.414(2) -0.0201(18) 0.1538(11) 0.076(8) Uiso 1 1 d .
H17B H 0.511(3) 0.0165(17) 0.1936(12) 0.074(8) Uiso 1 1 d .
H17A H 0.416(3) 0.081(3) 0.1704(16) 0.124(15) Uiso 1 1 d .
C18 C 0.6205(2) -0.02560(15) 0.10402(16) 0.0684(7) Uani 1 1 d .
H18C H 0.575(3) -0.079(2) 0.0926(12) 0.091(9) Uiso 1 1 d .
H18B H 0.670(3) -0.0375(19) 0.1376(13) 0.093(10) Uiso 1 1 d .
H18A H 0.665(4) -0.014(2) 0.0737(16) 0.121(14) Uiso 1 1 d .
C19 C 0.4637(2) 0.07189(15) 0.06050(10) 0.0523(5) Uani 1 1 d .
H19C H 0.414(2) 0.0229(17) 0.0524(10) 0.064(7) Uiso 1 1 d .
H19B H 0.411(2) 0.1244(19) 0.0677(11) 0.076(8) Uiso 1 1 d .
H19A H 0.515(3) 0.085(2) 0.0266(13) 0.097(10) Uiso 1 1 d .
C20 C 0.64374(11) 0.32592(8) 0.03614(5) 0.0211(2) Uani 1 1 d .
C21 C 0.64766(12) 0.28510(9) -0.01723(6) 0.0238(3) Uani 1 1 d .
C22 C 0.54272(14) 0.27108(10) -0.04880(6) 0.0290(3) Uani 1 1 d .
H22 H 0.544(2) 0.2451(12) -0.0849(10) 0.046(6) Uiso 1 1 d .
C23 C 0.43615(13) 0.29745(11) -0.02925(6) 0.0316(3) Uani 1 1 d .
H23 H 0.3616(17) 0.2896(12) -0.0505(7) 0.034(4) Uiso 1 1 d .
C24 C 0.43403(13) 0.33834(10) 0.02290(6) 0.0292(3) Uani 1 1 d .
H24 H 0.3600(17) 0.3582(12) 0.0366(7) 0.034(5) Uiso 1 1 d .
C25 C 0.53585(12) 0.35262(9) 0.05664(6) 0.0241(3) Uani 1 1 d .
C26 C 0.76181(14) 0.25579(10) -0.04089(6) 0.0281(3) Uani 1 1 d .
H26 H 0.8235(17) 0.2710(11) -0.0156(8) 0.028(4) Uiso 1 1 d .
C27 C 0.76502(18) 0.15471(13) -0.04830(9) 0.0457(4) Uani 1 1 d .
H27C H 0.7045(19) 0.1350(13) -0.0766(9) 0.045(5) Uiso 1 1 d .
H27B H 0.753(2) 0.1241(15) -0.0123(10) 0.057(6) Uiso 1 1 d .
H27C H 0.845(2) 0.1349(15) -0.0612(10) 0.061(6) Uiso 1 1 d .
C28 C 0.78238(19) 0.30350(17) -0.09689(8) 0.0491(5) Uani 1 1 d .
H28C H 0.726(2) 0.2847(17) -0.1260(10) 0.063(7) Uiso 1 1 d .
H28B H 0.858(2) 0.2827(17) -0.1108(10) 0.066(7) Uiso 1 1 d .
H28A H 0.782(3) 0.372(2) -0.0912(12) 0.087(9) Uiso 1 1 d .
C29 C 0.52789(13) 0.39713(10) 0.11384(6) 0.0281(3) Uani 1 1 d .
H29 H 0.6006(17) 0.3910(12) 0.1334(7) 0.033(5) Uiso 1 1 d .
C30 C 0.4355(2) 0.35324(16) 0.14845(8) 0.0499(5) Uani 1 1 d .
H30C H 0.4411(18) 0.3765(13) 0.1868(9) 0.044(5) Uiso 1 1 d .
H30B H 0.356(3) 0.366(2) 0.1305(12) 0.095(10) Uiso 1 1 d .
H30A H 0.447(2) 0.288(2) 0.1513(12) 0.079(8) Uiso 1 1 d .
C31 C 0.5049(3) 0.49677(13) 0.10769(10) 0.0565(6) Uani 1 1 d .
H31C H 0.499(2) 0.5258(14) 0.1460(9) 0.053(6) Uiso 1 1 d .
H31B H 0.427(2) 0.5015(16) 0.0892(10) 0.062(7) Uiso 1 1 d .
H31A H 0.563(3) 0.526(2) 0.0864(13) 0.095(10) Uiso 1 1 d .
C32 C 0.85026(12) 0.13926(8) 0.22840(5) 0.0222(3) Uani 1 1 d .
C33 C 0.75295(12) 0.14077(9) 0.26220(6) 0.0239(3) Uani 1 1 d .
C34 C 0.71584(13) 0.06057(10) 0.28502(6) 0.0293(3) Uani 1 1 d .
H34 H 0.6490(17) 0.0606(12) 0.3077(8) 0.033(4) Uiso 1 1 d .
C35 C 0.77206(14) -0.01899(10) 0.27496(7) 0.0312(3) Uani 1 1 d .
H35 H 0.7451(16) -0.0727(12) 0.2879(8) 0.035(5) Uiso 1 1 d .
C36 C 0.86865(13) -0.01914(10) 0.24266(6) 0.0296(3) Uani 1 1 d .
H36 H 0.9099(17) -0.0765(12) 0.2364(7) 0.035(5) Uiso 1 1 d .
C37 C 0.91037(12) 0.05939(9) 0.21922(6) 0.0248(3) Uani 1 1 d .
C38 C 0.69077(14) 0.22710(10) 0.27585(6) 0.0277(3) Uani 1 1 d .
H38 H 0.7079(17) 0.2705(12) 0.2471(8) 0.036(5) Uiso 1 1 d .
C39 C 0.55842(16) 0.21736(13) 0.27503(10) 0.0426(4) Uani 1 1 d .
H39C H 0.518(2) 0.2744(15) 0.2815(9) 0.050(6) Uiso 1 1 d .
H39B H 0.533(2) 0.1769(18) 0.3068(11) 0.074(8) Uiso 1 1 d .
H39A H 0.528(2) 0.1935(17) 0.2414(11) 0.072(8) Uiso 1 1 d .
C40 C 0.7357(2) 0.26109(17) 0.33394(11) 0.0584(6) Uani 1 1 d .
H40C H 0.696(2) 0.3196(16) 0.3419(10) 0.064(7) Uiso 1 1 d .
H40B H 0.818(3) 0.2726(19) 0.3333(13) 0.087(9) Uiso 1 1 d .
H40A H 0.722(3) 0.213(2) 0.3641(14) 0.113(12) Uiso 1 1 d .
C41 C 1.01699(14) 0.05449(10) 0.18402(7) 0.0332(3) Uani 1 1 d .
H41 H 1.0305(15) 0.1141(11) 0.1681(7) 0.028(4) Uiso 1 1 d .
C42 C 1.12689(18) 0.02549(18) 0.21977(12) 0.0581(6) Uani 1 1 d .
H42B H 1.120(2) -0.0360(17) 0.2338(10) 0.063(7) Uiso 1 1 d .
H42A H 1.193(3) 0.0284(18) 0.1965(12) 0.086(9) Uiso 1 1 d .
H42C H 1.146(2) 0.0646(18) 0.2522(11) 0.073(8) Uiso 1 1 d .
C43 C 0.9946(2) -0.00790(12) 0.13394(9) 0.0509(5) Uani 1 1 d .
H43C H 0.983(2) -0.0718(15) 0.1458(9) 0.057(6) Uiso 1 1 d .
H43B H 0.923(2) 0.0115(16) 0.1124(10) 0.058(7) Uiso 1 1 d .
H43A H 1.056(2) -0.0029(15) 0.1096(10) 0.060(7) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C10 Fe1 N2 97.67(5)
C10 Fe1 C15 100.70(6)
N2 Fe1 C15 161.62(5)
C10 Fe1 N1 96.90(5)
N2 Fe1 N1 79.93(5)
C15 Fe1 N1 98.27(5)
C10 Fe1 N3 99.48(5)
N2 Fe1 N3 79.82(5)
C15 Fe1 N3 96.56(5)
N1 Fe1 N3 155.41(5)
C2 N1 C20 118.83(11)
C2 N1 Fe1 116.13(9)
C20 N1 Fe1 125.03(8)
C7 N2 C3 121.34(11)
C7 N2 Fe1 119.24(8)
C3 N2 Fe1 118.96(9)
C8 N3 C32 120.13(11)
C8 N3 Fe1 116.55(9)
C32 N3 Fe1 123.12(8)
C10 N4 C11 145.48(14)
C15 N5 C16 157.88(14)
N1 C2 C3 112.95(11)
N1 C2 C1 124.50(13)
C3 C2 C1 122.53(12)
N2 C3 C4 119.41(12)
N2 C3 C2 110.47(11)
C4 C3 C2 130.11(12)
C5 C4 C3 119.67(13)
C4 C5 C6 120.45(13)
C7 C6 C5 119.37(13)
N2 C7 C6 119.71(12)
N2 C7 C8 110.69(11)
C6 C7 C8 129.60(13)
N3 C8 C7 112.59(12)
N3 C8 C9 124.86(13)
C7 C8 C9 122.55(13)
N4 C10 Fe1 167.24(12)
N4 C11 C12 109.36(14)
N4 C11 C13 107.14(13)
C12 C11 C13 111.20(17)
N4 C11 C14 107.47(13)
C12 C11 C14 111.50(19)
C13 C11 C14 110.01(18)
N5 C15 Fe1 178.25(13)
N5 C16 C18 107.97(15)
N5 C16 C17 108.37(14)
C18 C16 C17 112.2(2)
N5 C16 C19 106.79(14)
C18 C16 C19 110.74(19)
C17 C16 C19 110.5(2)
C25 C20 C21 120.56(12)
C25 C20 N1 118.55(11)
C21 C20 N1 120.87(12)
C22 C21 C20 118.63(13)
C22 C21 C26 119.18(13)
C20 C21 C26 122.20(12)
C23 C22 C21 121.37(14)
C24 C23 C22 119.26(14)
C23 C24 C25 121.85(14)
C24 C25 C20 118.33(13)
C24 C25 C29 119.48(13)
C20 C25 C29 122.19(13)
C21 C26 C27 110.99(13)
C21 C26 C28 111.32(14)
C27 C26 C28 110.82(16)
C25 C29 C31 111.32(14)
C25 C29 C30 111.84(13)
C31 C29 C30 110.80(17)
C37 C32 C33 120.74(12)
C37 C32 N3 120.01(11)
C33 C32 N3 119.11(11)
C34 C33 C32 118.36(12)
C34 C33 C38 119.69(12)
C32 C33 C38 121.91(12)
C35 C34 C33 121.51(13)
C36 C35 C34 119.44(13)
C35 C36 C37 121.47(13)
C36 C37 C32 118.43(12)
C36 C37 C41 118.77(12)
C32 C37 C41 122.78(12)
C39 C38 C33 113.07(13)
C39 C38 C40 108.94(17)
C33 C38 C40 109.86(14)
C37 C41 C43 110.91(15)
C37 C41 C42 111.28(14)
C43 C41 C42 110.67(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe1 C10 1.8102(13)
Fe1 N2 1.8386(10)
Fe1 C15 1.8417(13)
Fe1 N1 1.9369(11)
Fe1 N3 1.9375(11)
N1 C2 1.3408(16)
N1 C20 1.4387(17)
N2 C7 1.3788(17)
N2 C3 1.3844(16)
N3 C8 1.3370(17)
N3 C32 1.4426(16)
N4 C10 1.1805(17)
N4 C11 1.4706(18)
N5 C15 1.1707(18)
N5 C16 1.4473(18)
C1 C2 1.5036(18)
C2 C3 1.4177(19)
C3 C4 1.3945(18)
C4 C5 1.393(2)
C5 C6 1.397(2)
C6 C7 1.3953(18)
C7 C8 1.4220(18)
C8 C9 1.502(2)
C11 C12 1.503(2)
C11 C13 1.522(3)
C11 C14 1.524(3)
C16 C18 1.506(3)
C16 C17 1.514(3)
C16 C19 1.519(3)
C20 C25 1.4081(19)
C20 C21 1.4118(19)
C21 C22 1.391(2)
C21 C26 1.514(2)
C22 C23 1.384(2)
C23 C24 1.385(2)
C24 C25 1.389(2)
C25 C29 1.522(2)
C26 C27 1.527(2)
C26 C28 1.541(2)
C29 C31 1.523(2)
C29 C30 1.524(2)
C32 C37 1.4038(19)
C32 C33 1.4080(19)
C33 C34 1.3955(19)
C33 C38 1.5204(19)
C34 C35 1.382(2)
C35 C36 1.379(2)
C36 C37 1.3983(19)
C37 C41 1.518(2)
C38 C39 1.516(2)
C38 C40 1.532(3)
C41 C43 1.524(3)
C41 C42 1.536(3)
