#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:01:58 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178677 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/88/4078845.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_4078845
loop_
_publ_author_name
'Tondreau, Aaron M.'
'Atienza, Crisita Carmen Hojilla'
'Darmon, Jonathan M.'
'Milsmann, Carsten'
'Hoyt, Helen M.'
'Weller, Keith J.'
'Nye, Susan A.'
'Lewis, Kenrick M.'
'Boyer, Julie'
'Delis, Johannes G. P.'
'Lobkovsky, Emil'
'Chirik, Paul J.'
_publ_section_title
;
 Synthesis, Electronic Structure, and Alkene Hydrosilylation Activity of
 Terpyridine and Bis(imino)pyridine Iron Dialkyl Complexes
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              4886
_journal_paper_doi               10.1021/om3004527
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C23 H33 Fe N3 Si2'
_chemical_formula_sum            'C23 H33 Fe N3 Si2'
_chemical_formula_weight         463.55
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.543(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1666(10)
_cell_length_b                   9.6372(6)
_cell_length_c                   15.9377(12)
_cell_measurement_reflns_used    5480
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.46
_cell_volume                     2482.2(3)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10728
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.9317
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.044
_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     166
_refine_ls_number_reflns         3054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0270
_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)+(0.0341P)²+1.7759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                2601
_reflns_number_total             3054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3004527_si_001.cif
_cod_data_source_block           amt42
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4078845
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
Fe1 Fe 0.5000 0.23363(3) 0.2500 0.02394(9) Uani 1 2 d S
Si1 Si 0.57101(2) 0.22330(4) 0.05545(2) 0.03036(11) Uani 1 1 d .
N1 N 0.38087(7) 0.28957(12) 0.19705(7) 0.0299(2) Uani 1 1 d .
N2 N 0.5000 0.44266(16) 0.2500 0.0282(3) Uani 1 2 d S
C1 C 0.32333(9) 0.19763(17) 0.16934(10) 0.0354(3) Uani 1 1 d .
H1 H 0.3409(9) 0.1030(17) 0.1735(10) 0.031(4) Uiso 1 1 d .
C2 C 0.24754(10) 0.23706(19) 0.13671(11) 0.0442(4) Uani 1 1 d .
H2 H 0.2100(11) 0.168(2) 0.1176(12) 0.049(5) Uiso 1 1 d .
C3 C 0.22943(11) 0.3778(2) 0.13243(12) 0.0495(4) Uani 1 1 d .
H3 H 0.1796(12) 0.405(2) 0.1102(12) 0.053(5) Uiso 1 1 d .
C4 C 0.28707(10) 0.47297(18) 0.16007(11) 0.0438(4) Uani 1 1 d .
H4 H 0.2775(11) 0.568(2) 0.1567(11) 0.047(5) Uiso 1 1 d .
C5 C 0.36374(9) 0.42677(15) 0.19226(8) 0.0316(3) Uani 1 1 d .
C6 C 0.43146(9) 0.51528(14) 0.22205(8) 0.0316(3) Uani 1 1 d .
C7 C 0.43025(12) 0.65944(16) 0.22296(10) 0.0413(4) Uani 1 1 d .
H7 H 0.3803(10) 0.7044(18) 0.2054(11) 0.035(4) Uiso 1 1 d .
C8 C 0.5000 0.7322(2) 0.2500 0.0461(6) Uani 1 2 d S
H8 H 0.5000 0.830(3) 0.2500 0.062(8) Uiso 1 2 d S
C9 C 0.47457(11) 0.2911(2) 0.00186(11) 0.0477(4) Uani 1 1 d .
H9A H 0.4371 0.2137 -0.0112 0.072 Uiso 1 1 calc R
H9B H 0.4890 0.3383 -0.0502 0.072 Uiso 1 1 calc R
H9C H 0.4472 0.3568 0.0390 0.072 Uiso 1 1 calc R
C10 C 0.62678(11) 0.11732(19) -0.02477(10) 0.0464(4) Uani 1 1 d .
H10A H 0.6811 0.0897 -0.0017 0.070 Uiso 1 1 calc R
H10B H 0.6339 0.1729 -0.0756 0.070 Uiso 1 1 calc R
H10C H 0.5943 0.0343 -0.0387 0.070 Uiso 1 1 calc R
C11 C 0.64011(11) 0.37410(18) 0.08205(11) 0.0482(4) Uani 1 1 d .
H11A H 0.6101 0.4407 0.1163 0.072 Uiso 1 1 calc R
H11B H 0.6572 0.4193 0.0302 0.072 Uiso 1 1 calc R
H11C H 0.6892 0.3411 0.1135 0.072 Uiso 1 1 calc R
C12 C 0.54672(9) 0.12305(15) 0.15029(8) 0.0292(3) Uani 1 1 d .
H12B H 0.5086(11) 0.0515(19) 0.1376(11) 0.046(5) Uiso 1 1 d .
H12A H 0.5961(11) 0.0851(18) 0.1728(11) 0.046(5) 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'
Fe Fe 0.3463 0.8444 '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'
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
N2 Fe1 C12 120.94(4) . .
N2 Fe1 C12 120.94(4) . 2_655
C12 Fe1 C12 118.12(8) . 2_655
N2 Fe1 N1 75.48(3) . .
C12 Fe1 N1 99.73(5) . .
C12 Fe1 N1 95.09(5) 2_655 .
N2 Fe1 N1 75.48(3) . 2_655
C12 Fe1 N1 95.09(5) . 2_655
C12 Fe1 N1 99.73(5) 2_655 2_655
N1 Fe1 N1 150.96(7) . 2_655
C12 Si1 C11 111.06(7) . .
C12 Si1 C9 111.28(7) . .
C11 Si1 C9 108.41(9) . .
C12 Si1 C10 112.84(7) . .
C11 Si1 C10 106.29(8) . .
C9 Si1 C10 106.68(8) . .
C1 N1 C5 119.00(13) . .
C1 N1 Fe1 124.45(10) . .
C5 N1 Fe1 116.55(10) . .
C6 N2 C6 118.79(16) . 2_655
C6 N2 Fe1 120.61(8) . .
C6 N2 Fe1 120.61(8) 2_655 .
N1 C1 C2 122.86(15) . .
C1 C2 C3 118.30(17) . .
C4 C3 C2 119.78(16) . .
C3 C4 C5 119.46(15) . .
N1 C5 C4 120.59(14) . .
N1 C5 C6 113.76(12) . .
C4 C5 C6 125.64(14) . .
N2 C6 C7 121.14(15) . .
N2 C6 C5 113.55(12) . .
C7 C6 C5 125.31(14) . .
C8 C7 C6 119.81(17) . .
C7 C8 C7 119.3(2) 2_655 .
Si1 C12 Fe1 116.67(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 2.0144(16) .
Fe1 C12 2.0728(14) .
Fe1 C12 2.0728(14) 2_655
Fe1 N1 2.1505(12) .
Fe1 N1 2.1505(12) 2_655
Si1 C12 1.8450(14) .
Si1 C11 1.8747(17) .
Si1 C9 1.8750(17) .
Si1 C10 1.8848(16) .
N1 C1 1.350(2) .
N1 C5 1.3526(18) .
N2 C6 1.3746(16) .
N2 C6 1.3747(16) 2_655
C1 C2 1.372(2) .
C2 C3 1.389(3) .
C3 C4 1.371(3) .
C4 C5 1.401(2) .
C5 C6 1.457(2) .
C6 C7 1.390(2) .
C7 C8 1.386(2) .
C8 C7 1.386(2) 2_655
