#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/82/1518240.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_1518240
loop_
_publ_author_name
'Fillman, Kathlyn L.'
'Przyojski, Jacob A.'
'Al-Afyouni, Malik H'
'Tonzetich, Zachary J.'
'Neidig, Michael L.'
_publ_section_title
;
 A combined magnetic circular dichroism and density functional theory
 approach for the elucidation of electronic structure and bonding in
 three- and four-coordinate iron(II)-N-heterocyclic carbene complexes.
;
_journal_issue                   2
_journal_name_full
'Chemical science (Royal Society of Chemistry : 2010)'
_journal_page_first              1178
_journal_page_last               1188
_journal_paper_doi               10.1039/c4sc02791d
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C35 H54 Fe N2 Si2'
_chemical_formula_sum            'C35 H54 Fe N2 Si2'
_chemical_formula_weight         614.83
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.339(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.777(6)
_cell_length_b                   19.521(11)
_cell_length_c                   18.542(12)
_cell_measurement_reflns_used    9267
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.3
_cell_measurement_theta_min      2.1
_cell_volume                     3796(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14159
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0750P)²+4.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                4067
_reflns_number_total             4360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc02791d2.cif
_cod_data_source_block           cd0980a
_cod_depositor_comments
'Adding full bibliography for 1518239--1518241.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1518240
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
Fe1 Fe 0.5000 0.020143(16) 0.7500 0.01936(12) Uani 1 2 d S . .
Si1 Si 0.25821(5) -0.08772(3) 0.67731(3) 0.02893(15) Uani 1 1 d . . .
N1 N 0.45514(14) 0.17427(7) 0.69245(8) 0.0206(3) Uani 1 1 d . . .
C1 C 0.5000 0.13100(12) 0.7500 0.0182(4) Uani 1 2 d S . .
C3 C 0.39479(16) 0.15217(9) 0.61791(9) 0.0221(3) Uani 1 1 d . . .
C4 C 0.26137(17) 0.15128(10) 0.59818(10) 0.0276(4) Uani 1 1 d . A .
C8 C 0.47188(17) 0.13269(9) 0.56991(10) 0.0251(4) Uani 1 1 d . . .
C2 C 0.47176(19) 0.24259(9) 0.71357(10) 0.0269(4) Uani 1 1 d . . .
C12 C 0.61651(18) 0.13719(10) 0.59087(11) 0.0288(4) Uani 1 1 d . . .
H12A H 0.6423 0.1514 0.6429 0.035 Uiso 1 1 calc R . .
C5 C 0.2050(2) 0.12744(12) 0.52716(11) 0.0377(5) Uani 1 1 d . . .
H5A H 0.1166 0.1256 0.5120 0.045 Uiso 1 1 calc R . .
C15 C 0.3858(2) -0.03016(11) 0.66134(11) 0.0338(5) Uani 1 1 d . . .
H15A H 0.3982 -0.0240 0.6138 0.041 Uiso 1 1 calc R . .
C9 C 0.18024(19) 0.17385(12) 0.65129(12) 0.0373(5) Uani 1 1 d . . .
C7 C 0.4099(2) 0.10943(11) 0.49944(11) 0.0339(4) Uani 1 1 d . . .
H7A H 0.4577 0.0958 0.4661 0.041 Uiso 1 1 calc R . .
C6 C 0.2782(2) 0.10644(13) 0.47876(11) 0.0405(5) Uani 1 1 d . . .
H6A H 0.2385 0.0902 0.4320 0.049 Uiso 1 1 calc R . .
C13 C 0.6775(2) 0.06755(12) 0.58336(15) 0.0428(5) Uani 1 1 d . . .
H13A H 0.6468 0.0344 0.6134 0.064 Uiso 1 1 calc R . .
H13B H 0.7685 0.0713 0.5996 0.064 Uiso 1 1 calc R . .
H13C H 0.6554 0.0533 0.5325 0.064 Uiso 1 1 calc R . .
C17 C 0.1168(2) -0.08902(14) 0.59684(13) 0.0433(5) Uani 1 1 d . . .
H17A H 0.0824 -0.0436 0.5882 0.065 Uiso 1 1 calc R . .
H17B H 0.0530 -0.1192 0.6076 0.065 Uiso 1 1 calc R . .
H17C H 0.1424 -0.1049 0.5535 0.065 Uiso 1 1 calc R . .
C14 C 0.6647(2) 0.19114(12) 0.54378(14) 0.0428(5) Uani 1 1 d . . .
H14A H 0.6266 0.2346 0.5496 0.064 Uiso 1 1 calc R . .
H14B H 0.6419 0.1778 0.4926 0.064 Uiso 1 1 calc R . .
H14C H 0.7558 0.1948 0.5596 0.064 Uiso 1 1 calc R . .
C16 C 0.1980(3) -0.06796(17) 0.76204(14) 0.0572(7) Uani 1 1 d . . .
H16A H 0.1659 -0.0219 0.7590 0.086 Uiso 1 1 calc R . .
H16B H 0.2665 -0.0725 0.8053 0.086 Uiso 1 1 calc R . .
H16C H 0.1309 -0.0993 0.7653 0.086 Uiso 1 1 calc R . .
C18 C 0.3178(2) -0.17884(14) 0.69025(18) 0.0553(7) Uani 1 1 d . . .
H18A H 0.3500 -0.1924 0.6483 0.083 Uiso 1 1 calc R . .
H18B H 0.2490 -0.2086 0.6947 0.083 Uiso 1 1 calc R . .
H18C H 0.3848 -0.1819 0.7344 0.083 Uiso 1 1 calc R . .
C11A C 0.1315(9) 0.2500(5) 0.6198(5) 0.049(2) Uani 0.30 1 d P A 1
H11A H 0.2037 0.2797 0.6237 0.073 Uiso 0.30 1 calc PR A 1
H11B H 0.0755 0.2684 0.6485 0.073 Uiso 0.30 1 calc PR A 1
H11C H 0.0866 0.2464 0.5688 0.073 Uiso 0.30 1 calc PR A 1
C10A C 0.0667(8) 0.1216(7) 0.6466(5) 0.074(4) Uani 0.30 1 d P A 1
H10A H 0.1001 0.0778 0.6654 0.112 Uiso 0.30 1 calc PR A 1
H10B H 0.0210 0.1167 0.5959 0.112 Uiso 0.30 1 calc PR A 1
H10C H 0.0100 0.1383 0.6756 0.112 Uiso 0.30 1 calc PR A 1
C11B C 0.0664(4) 0.2156(3) 0.6174(2) 0.0605(11) Uani 0.70 1 d P A 2
H11D H -0.0088 0.1878 0.6110 0.091 Uiso 0.70 1 calc PR A 2
H11E H 0.0746 0.2324 0.5701 0.091 Uiso 0.70 1 calc PR A 2
H11F H 0.0600 0.2536 0.6492 0.091 Uiso 0.70 1 calc PR A 2
C10B C 0.1491(4) 0.1114(2) 0.6945(3) 0.0637(11) Uani 0.70 1 d P A 2
H10D H 0.2139 0.0772 0.6971 0.096 Uiso 0.70 1 calc PR A 2
H10E H 0.0679 0.0929 0.6697 0.096 Uiso 0.70 1 calc PR A 2
H10F H 0.1460 0.1252 0.7438 0.096 Uiso 0.70 1 calc PR A 2
H2A H 0.446(3) 0.2804(18) 0.677(2) 0.076 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'
Si Si 0.0817 0.0704 '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_1
_geom_angle_site_symmetry_3
C15 Fe1 C15 123.09(13) . 2_656
C15 Fe1 C1 118.45(6) . .
C15 Fe1 C1 118.45(6) 2_656 .
C15 Si1 C17 112.27(11) . .
C15 Si1 C16 115.02(11) . .
C17 Si1 C16 107.20(13) . .
C15 Si1 C18 110.40(12) . .
C17 Si1 C18 106.22(13) . .
C16 Si1 C18 105.13(15) . .
C1 N1 C2 112.07(15) . .
C1 N1 C3 124.27(14) . .
C2 N1 C3 123.65(14) . .
N1 C1 N1 103.2(2) 2_656 .
N1 C1 Fe1 128.42(10) 2_656 .
N1 C1 Fe1 128.42(10) . .
C4 C3 C8 123.64(16) . .
C4 C3 N1 117.41(15) . .
C8 C3 N1 118.95(16) . .
C5 C4 C3 116.60(17) . .
C5 C4 C9 121.04(18) . .
C3 C4 C9 122.35(17) . .
C7 C8 C3 117.08(17) . .
C7 C8 C12 119.90(17) . .
C3 C8 C12 123.01(16) . .
C2 C2 N1 106.35(10) 2_656 .
C2 C2 H2A 132(2) 2_656 .
N1 C2 H2A 122(2) . .
C8 C12 C13 111.23(17) . .
C8 C12 C14 110.87(16) . .
C13 C12 C14 110.45(18) . .
C8 C12 H12A 108.1 . .
C13 C12 H12A 108.1 . .
C14 C12 H12A 108.1 . .
C6 C5 C4 121.33(19) . .
C6 C5 H5A 119.3 . .
C4 C5 H5A 119.3 . .
Si1 C15 Fe1 119.37(11) . .
Si1 C15 H15A 120.3 . .
Fe1 C15 H15A 120.3 . .
C11B C9 C4 115.2(2) . .
C11B C9 C10B 113.4(3) . .
C4 C9 C10B 109.5(2) . .
C11B C9 C10A 77.2(6) . .
C4 C9 C10A 109.2(4) . .
C4 C9 C11A 102.5(3) . .
C10B C9 C11A 144.5(4) . .
C10A C9 C11A 112.7(6) . .
C6 C7 C8 120.74(19) . .
C6 C7 H7A 119.6 . .
C8 C7 H7A 119.6 . .
C7 C6 C5 120.58(19) . .
C7 C6 H6A 119.7 . .
C5 C6 H6A 119.7 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si1 C17 H17A 109.5 . .
Si1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
Si1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si1 C16 H16A 109.5 . .
Si1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
Si1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
Si1 C18 H18A 109.5 . .
Si1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
Si1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C9 C11A H11A 109.5 . .
C9 C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
C9 C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
C9 C10A H10A 109.5 . .
C9 C10A H10B 109.5 . .
H10A C10A H10B 109.5 . .
C9 C10A H10C 109.5 . .
H10A C10A H10C 109.5 . .
H10B C10A H10C 109.5 . .
C9 C11B H11D 109.5 . .
C9 C11B H11E 109.5 . .
H11D C11B H11E 109.5 . .
C9 C11B H11F 109.5 . .
H11D C11B H11F 109.5 . .
H11E C11B H11F 109.5 . .
C9 C10B H10D 109.5 . .
C9 C10B H10E 109.5 . .
H10D C10B H10E 109.5 . .
C9 C10B H10F 109.5 . .
H10D C10B H10F 109.5 . .
H10E C10B H10F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C15 2.061(2) .
Fe1 C15 2.061(2) 2_656
Fe1 C1 2.164(3) .
Si1 C15 1.851(2) .
Si1 C17 1.871(2) .
Si1 C16 1.873(3) .
Si1 C18 1.888(3) .
N1 C1 1.359(2) .
N1 C2 1.390(2) .
N1 C3 1.451(2) .
C1 N1 1.359(2) 2_656
C3 C4 1.400(3) .
C3 C8 1.403(3) .
C4 C5 1.397(3) .
C4 C9 1.525(3) .
C8 C7 1.399(3) .
C8 C12 1.519(3) .
C2 C2 1.348(4) 2_656
C2 H2A 0.99(4) .
C12 C13 1.530(3) .
C12 C14 1.533(3) .
C12 H12A 0.9800 .
C5 C6 1.387(3) .
C5 H5A 0.9300 .
C15 H15A 0.9300 .
C9 C11B 1.486(4) .
C9 C10B 1.538(5) .
C9 C10A 1.580(10) .
C9 C11A 1.638(10) .
C7 C6 1.383(3) .
C7 H7A 0.9300 .
C6 H6A 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C11A H11A 0.9600 .
C11A H11B 0.9600 .
C11A H11C 0.9600 .
C10A H10A 0.9600 .
C10A H10B 0.9600 .
C10A H10C 0.9600 .
C11B H11D 0.9600 .
C11B H11E 0.9600 .
C11B H11F 0.9600 .
C10B H10D 0.9600 .
C10B H10E 0.9600 .
C10B H10F 0.9600 .
