#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:34:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179507 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/04/4340453.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_4340453
loop_
_publ_author_name
'Morris, Wesley D.'
'Wolczanski, Peter T.'
'Sutter, Jörg'
'Meyer, Karsten'
'Cundari, Thomas R.'
'Lobkovsky, Emil B.'
_publ_section_title
;
 Iron and chromium complexes containing tridentate chelates based on
 nacnac and imino- and methyl-pyridine components: triggering C-x bond
 formation.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7467
_journal_page_last               7484
_journal_paper_doi               10.1021/ic500807y
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C72 H78 Fe2 N8'
_chemical_formula_sum            'C72 H78 Fe2 N8'
_chemical_formula_weight         1167.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7675(4)
_cell_length_b                   15.7753(3)
_cell_length_c                   21.2437(5)
_cell_measurement_reflns_used    6659
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.53
_cell_volume                     6289.5(2)
_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      183(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29395
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.9049
_exptl_absorpt_correction_T_min  0.8221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0588P)²+1.6150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                4936
_reflns_number_total             7201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500807y_si_002.cif
_cod_data_source_block           wm8_9-Fe(iPr)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 4340444--4340453.cif.
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4340453
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Fe1 Fe 0.106600(16) 0.923615(17) 0.409750(14) 0.02548(10) Uani 1 1 d .
N1 N 0.14586(9) 0.97067(10) 0.33043(8) 0.0285(4) Uani 1 1 d .
N2 N 0.05846(9) 1.03331(10) 0.43250(8) 0.0252(4) Uani 1 1 d .
N3 N 0.13599(9) 0.93822(10) 0.50942(8) 0.0278(4) Uani 1 1 d .
N4 N 0.05569(10) 0.81923(10) 0.41198(8) 0.0329(4) Uani 1 1 d .
C1 C 0.15980(16) 1.07336(14) 0.24402(11) 0.0446(6) Uani 1 1 d .
H1A H 0.2074 1.0975 0.2502 0.067 Uiso 1 1 calc R
H1B H 0.1287 1.1159 0.2247 0.067 Uiso 1 1 calc R
H1C H 0.1631 1.0238 0.2164 0.067 Uiso 1 1 calc R
C2 C 0.12941(12) 1.04699(13) 0.30676(10) 0.0307(5) Uani 1 1 d .
C3 C 0.08684(12) 1.10599(14) 0.33769(11) 0.0316(5) Uani 1 1 d .
H3 H 0.0815(12) 1.1539(15) 0.3160(11) 0.035(6) Uiso 1 1 d .
C4 C 0.05549(11) 1.10278(12) 0.39772(10) 0.0277(5) Uani 1 1 d .
C5 C 0.01910(13) 1.18207(13) 0.42103(11) 0.0400(6) Uani 1 1 d .
H5A H -0.0301 1.1688 0.4328 0.060 Uiso 1 1 calc R
H5B H 0.0191 1.2249 0.3876 0.060 Uiso 1 1 calc R
H5C H 0.0447 1.2040 0.4578 0.060 Uiso 1 1 calc R
C6 C 0.03347(11) 1.03021(12) 0.49724(10) 0.0263(4) Uani 1 1 d .
H6 H 0.0202(11) 1.0847(12) 0.5130(10) 0.022(5) Uiso 1 1 d .
C7 C 0.09220(11) 0.99452(12) 0.53786(10) 0.0269(5) Uani 1 1 d .
C8 C 0.09954(13) 1.01527(15) 0.60056(11) 0.0353(5) Uani 1 1 d .
H8 H 0.0700(13) 1.0499(15) 0.6164(12) 0.034(7) Uiso 1 1 d .
C9 C 0.15193(14) 0.97672(17) 0.63564(12) 0.0451(6) Uani 1 1 d .
H9 H 0.1605(13) 0.9889(15) 0.6769(13) 0.049(7) Uiso 1 1 d .
C10 C 0.19496(14) 0.91693(17) 0.60755(13) 0.0436(6) Uani 1 1 d .
H10 H 0.2269(15) 0.8911(17) 0.6309(14) 0.059(8) Uiso 1 1 d .
C11 C 0.18595(12) 0.89976(15) 0.54472(12) 0.0345(5) Uani 1 1 d .
H11 H 0.2135(12) 0.8627(14) 0.5251(11) 0.034(6) Uiso 1 1 d .
C12 C 0.19144(12) 0.91501(12) 0.29543(10) 0.0311(5) Uani 1 1 d .
C13 C 0.16065(14) 0.85214(14) 0.25688(10) 0.0386(6) Uani 1 1 d .
C14 C 0.20621(19) 0.79885(16) 0.22388(14) 0.0552(8) Uani 1 1 d .
H14 H 0.1851(14) 0.7586(17) 0.1968(13) 0.054(8) Uiso 1 1 d .
C15 C 0.2790(2) 0.80601(18) 0.22946(15) 0.0633(9) Uani 1 1 d .
H15 H 0.3077(16) 0.7726(19) 0.2071(15) 0.073(10) Uiso 1 1 d .
C16 C 0.30894(17) 0.86591(19) 0.26909(14) 0.0562(7) Uani 1 1 d .
H16 H 0.3607(16) 0.8720(17) 0.2739(13) 0.057(8) Uiso 1 1 d .
C17 C 0.26564(14) 0.92172(15) 0.30281(11) 0.0412(6) Uani 1 1 d .
C18 C 0.08078(17) 0.84297(17) 0.25041(14) 0.0510(7) Uani 1 1 d .
H18 H 0.0614(16) 0.8700(18) 0.2835(15) 0.067(10) Uiso 1 1 d .
C19 C 0.05412(18) 0.8825(2) 0.18991(17) 0.0744(10) Uani 1 1 d .
H19A H 0.0651 0.9433 0.1899 0.112 Uiso 1 1 calc R
H19B H 0.0025 0.8746 0.1867 0.112 Uiso 1 1 calc R
H19C H 0.0776 0.8554 0.1539 0.112 Uiso 1 1 calc R
C20 C 0.0561(2) 0.75089(19) 0.25486(16) 0.0775(11) Uani 1 1 d .
H20A H 0.0039 0.7489 0.2548 0.116 Uiso 1 1 calc R
H20B H 0.0742 0.7257 0.2939 0.116 Uiso 1 1 calc R
H20C H 0.0744 0.7190 0.2187 0.116 Uiso 1 1 calc R
C21 C 0.29848(15) 0.9860(2) 0.34760(13) 0.0525(7) Uani 1 1 d .
H21 H 0.2622(16) 1.0199(18) 0.3598(14) 0.065(9) Uiso 1 1 d .
C22 C 0.35620(18) 1.0394(2) 0.31747(14) 0.0651(8) Uani 1 1 d .
H22A H 0.3724 1.0825 0.3474 0.098 Uiso 1 1 calc R
H22B H 0.3372 1.0672 0.2798 0.098 Uiso 1 1 calc R
H22C H 0.3964 1.0031 0.3057 0.098 Uiso 1 1 calc R
C23 C 0.3265(2) 0.9421(3) 0.40568(15) 0.0927(14) Uani 1 1 d .
H23A H 0.3638 0.9018 0.3936 0.139 Uiso 1 1 calc R
H23B H 0.2875 0.9117 0.4265 0.139 Uiso 1 1 calc R
H23C H 0.3463 0.9843 0.4347 0.139 Uiso 1 1 calc R
C24 C 0.06224(11) 0.74426(12) 0.43157(10) 0.0298(5) Uani 1 1 d .
C25 C 0.00009(12) 0.68436(12) 0.43098(10) 0.0301(5) Uani 1 1 d .
C26 C -0.06806(13) 0.71667(14) 0.42235(12) 0.0378(6) Uani 1 1 d .
H26 H -0.0702(13) 0.7738(16) 0.4155(11) 0.043(7) Uiso 1 1 d .
C27 C -0.12706(14) 0.66505(16) 0.42115(13) 0.0440(6) Uani 1 1 d .
H27 H -0.1757(16) 0.6890(18) 0.4178(13) 0.066(9) Uiso 1 1 d .
C28 C -0.11911(14) 0.57791(16) 0.42830(13) 0.0435(6) Uani 1 1 d .
H28 H -0.1610(14) 0.5413(15) 0.4265(11) 0.044(7) Uiso 1 1 d .
C29 C -0.05235(15) 0.54482(15) 0.43591(13) 0.0448(6) Uani 1 1 d .
H29 H -0.0444(14) 0.4881(17) 0.4414(12) 0.053(7) Uiso 1 1 d .
C30 C 0.00677(14) 0.59704(13) 0.43810(12) 0.0375(5) Uani 1 1 d .
H30 H 0.0504(14) 0.5748(15) 0.4425(12) 0.042(7) Uiso 1 1 d .
C31 C 0.13239(12) 0.71168(13) 0.45722(11) 0.0338(5) Uani 1 1 d .
C32 C 0.13768(15) 0.67479(14) 0.51654(13) 0.0427(6) Uani 1 1 d .
H32 H 0.0949(13) 0.6670(14) 0.5414(12) 0.038(7) Uiso 1 1 d .
C33 C 0.20366(18) 0.65063(17) 0.54031(17) 0.0567(8) Uani 1 1 d .
H33 H 0.2068(16) 0.6314(18) 0.5814(14) 0.059(9) Uiso 1 1 d .
C34 C 0.26361(19) 0.66036(19) 0.5045(2) 0.0692(10) Uani 1 1 d .
H34 H 0.3057(18) 0.6477(19) 0.5166(15) 0.070(10) Uiso 1 1 d .
C35 C 0.25927(16) 0.6965(2) 0.44569(19) 0.0626(9) Uani 1 1 d .
H35 H 0.2972(17) 0.7022(19) 0.4208(14) 0.067(10) Uiso 1 1 d .
C36 C 0.19424(14) 0.72277(17) 0.42220(14) 0.0463(6) Uani 1 1 d .
H36 H 0.1908(13) 0.7463(16) 0.3831(13) 0.044(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
_geom_angle_site_symmetry_3
N4 Fe1 N1 122.08(7) .
N4 Fe1 N2 120.84(7) .
N1 Fe1 N2 92.81(7) .
N4 Fe1 N3 101.09(7) .
N1 Fe1 N3 133.26(7) .
N2 Fe1 N3 77.95(7) .
C2 N1 C12 119.53(17) .
C2 N1 Fe1 124.69(15) .
C12 N1 Fe1 115.67(12) .
C4 N2 C6 122.85(17) .
C4 N2 Fe1 126.70(14) .
C6 N2 Fe1 110.08(12) .
C11 N3 C7 118.07(19) .
C11 N3 Fe1 131.61(15) .
C7 N3 Fe1 110.27(13) .
C24 N4 Fe1 140.44(17) .
N1 C2 C3 123.8(2) .
N1 C2 C1 119.5(2) .
C3 C2 C1 116.74(19) .
C2 C3 C4 130.1(2) .
N2 C4 C3 121.26(19) .
N2 C4 C5 121.51(19) .
C3 C4 C5 117.23(18) .
N2 C6 C7 108.53(17) .
N2 C6 C6 110.3(2) 5_576
C7 C6 C6 108.24(19) 5_576
N3 C7 C8 121.8(2) .
N3 C7 C6 115.69(18) .
C8 C7 C6 122.5(2) .
C9 C8 C7 119.3(2) .
C8 C9 C10 119.1(2) .
C11 C10 C9 119.0(2) .
N3 C11 C10 122.6(2) .
C17 C12 C13 121.6(2) .
C17 C12 N1 119.16(19) .
C13 C12 N1 119.2(2) .
C14 C13 C12 117.8(3) .
C14 C13 C18 120.4(2) .
C12 C13 C18 121.8(2) .
C15 C14 C13 121.2(3) .
C14 C15 C16 120.7(3) .
C15 C16 C17 120.4(3) .
C16 C17 C12 118.2(2) .
C16 C17 C21 120.4(3) .
C12 C17 C21 121.4(2) .
C13 C18 C19 111.4(2) .
C13 C18 C20 112.7(3) .
C19 C18 C20 110.2(2) .
C23 C21 C22 110.6(3) .
C23 C21 C17 110.2(3) .
C22 C21 C17 113.4(2) .
N4 C24 C25 120.8(2) .
N4 C24 C31 121.49(19) .
C25 C24 C31 117.69(17) .
C26 C25 C30 117.4(2) .
C26 C25 C24 119.05(18) .
C30 C25 C24 123.5(2) .
C27 C26 C25 121.8(2) .
C26 C27 C28 119.8(2) .
C29 C28 C27 119.3(2) .
C28 C29 C30 120.8(2) .
C29 C30 C25 120.9(2) .
C36 C31 C32 118.5(2) .
C36 C31 C24 119.4(2) .
C32 C31 C24 122.0(2) .
C33 C32 C31 120.5(3) .
C34 C33 C32 120.0(3) .
C33 C34 C35 120.2(3) .
C34 C35 C36 120.3(3) .
C35 C36 C31 120.4(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N4 1.9045(17) .
Fe1 N1 1.9833(17) .
Fe1 N2 2.0110(16) .
Fe1 N3 2.2000(18) .
N1 C2 1.341(3) .
N1 C12 1.434(3) .
N2 C4 1.323(3) .
N2 C6 1.454(3) .
N3 C11 1.345(3) .
N3 C7 1.352(3) .
N4 C24 1.260(3) .
C1 C2 1.508(3) .
C2 C3 1.391(3) .
C3 C4 1.405(3) .
C4 C5 1.509(3) .
C6 C7 1.509(3) .
C6 C6 1.581(4) 5_576
C7 C8 1.379(3) .
C8 C9 1.375(3) .
C9 C10 1.378(4) .
C10 C11 1.372(4) .
C12 C17 1.405(3) .
C12 C13 1.410(3) .
C13 C14 1.389(4) .
C13 C18 1.512(4) .
C14 C15 1.376(5) .
C15 C16 1.384(4) .
C16 C17 1.396(4) .
C17 C21 1.521(4) .
C18 C19 1.514(4) .
C18 C20 1.528(4) .
C21 C23 1.510(4) .
C21 C22 1.514(4) .
C24 C25 1.501(3) .
C24 C31 1.515(3) .
C25 C26 1.389(3) .
C25 C30 1.391(3) .
C26 C27 1.375(3) .
C27 C28 1.391(4) .
C28 C29 1.367(4) .
C29 C30 1.383(3) .
C31 C36 1.390(3) .
C31 C32 1.392(3) .
C32 C33 1.390(4) .
C33 C34 1.367(5) .
C34 C35 1.375(5) .
C35 C36 1.382(4) .
