#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:59:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178631 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/42/4074236.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_4074236
loop_
_publ_author_name
'Zirngast, Michaela'
'Marschner, Christoph'
'Baumgartner, Judith'
_publ_section_title
;
 Cobalt-Assisted Silicon−Silicon Bond Activation
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4897
_journal_paper_doi               10.1021/om0604831
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C32 H22 Co4 O13 Si2'
_chemical_formula_weight         906.40
_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                 113.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.608(6)
_cell_length_b                   9.0551(18)
_cell_length_c                   15.553(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3690.0(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12832
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_diffrn_standards_interval_time  10
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_T_max  0.7644
_exptl_absorpt_correction_T_min  0.5181
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.314
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0711
_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)+(0.0417P)²+24.3848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                2994
_reflns_number_total             3255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0604831si20060720_042426.cif
_cod_data_source_block           10_340j
_cod_original_cell_volume        3690.0(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4074236
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
Co1 Co 0.15227(3) 0.17137(9) 0.26441(5) 0.0197(2) Uani 1 1 d .
Co2 Co 0.17424(3) 0.01540(9) 0.40645(5) 0.0218(2) Uani 1 1 d .
Si1 Si 0.05241(6) 0.16955(17) 0.34282(10) 0.0163(3) Uani 1 1 d .
O1 O 0.23366(19) 0.0842(6) 0.2038(4) 0.0482(13) Uani 1 1 d .
O2 O 0.06942(17) 0.2479(5) 0.0847(3) 0.0327(11) Uani 1 1 d .
O3 O 0.18386(17) 0.4580(5) 0.3640(3) 0.0333(11) Uani 1 1 d .
O4 O 0.1391(2) -0.2408(6) 0.4799(4) 0.0479(13) Uani 1 1 d .
O5 O 0.20356(17) 0.2374(6) 0.5590(3) 0.0381(12) Uani 1 1 d .
O6 O 0.26995(18) -0.0978(7) 0.4020(4) 0.0523(15) Uani 1 1 d .
O7 O 0.0000 0.1355(6) 0.2500 0.0200(12) Uani 1 2 d S
C1 C 0.10617(19) 0.0900(6) 0.3205(3) 0.0151(11) Uani 1 1 d .
C2 C 0.1224(2) -0.0181(6) 0.2788(4) 0.0186(12) Uani 1 1 d .
C3 C 0.1030(2) -0.1484(6) 0.2210(4) 0.0185(12) Uani 1 1 d .
C4 C 0.0513(2) -0.1842(6) 0.1904(4) 0.0208(12) Uani 1 1 d .
H4 H 0.0296 -0.1239 0.2087 0.025 Uiso 1 1 calc R
C5 C 0.0311(2) -0.3067(7) 0.1337(4) 0.0289(14) Uani 1 1 d .
H5 H -0.0043 -0.3288 0.1121 0.035 Uiso 1 1 calc R
C6 C 0.0630(3) -0.3964(7) 0.1089(4) 0.0305(15) Uani 1 1 d .
H6 H 0.0494 -0.4808 0.0707 0.037 Uiso 1 1 calc R
C7 C 0.1141(2) -0.3639(7) 0.1393(4) 0.0273(14) Uani 1 1 d .
H7 H 0.1356 -0.4259 0.1219 0.033 Uiso 1 1 calc R
C8 C 0.1344(2) -0.2408(7) 0.1956(4) 0.0243(13) Uani 1 1 d .
H8 H 0.1698 -0.2195 0.2168 0.029 Uiso 1 1 calc R
C9 C 0.2027(2) 0.1193(7) 0.2275(4) 0.0304(15) Uani 1 1 d .
C10 C 0.1030(2) 0.2229(6) 0.1533(4) 0.0227(13) Uani 1 1 d .
C11 C 0.1718(2) 0.3501(7) 0.3240(4) 0.0266(14) Uani 1 1 d .
C12 C 0.1545(3) -0.1394(8) 0.4551(4) 0.0322(16) Uani 1 1 d .
C13 C 0.1926(2) 0.1514(8) 0.5008(4) 0.0275(14) Uani 1 1 d .
C14 C 0.2336(2) -0.0558(8) 0.4065(4) 0.0344(16) Uani 1 1 d .
C15 C 0.0603(2) 0.3715(6) 0.3618(4) 0.0237(13) Uani 1 1 d .
H15A H 0.0597 0.4191 0.3048 0.036 Uiso 1 1 calc R
H15B H 0.0930 0.3919 0.4142 0.036 Uiso 1 1 calc R
H15C H 0.0324 0.4103 0.3765 0.036 Uiso 1 1 calc R
C16 C 0.0494(2) 0.0738(7) 0.4457(4) 0.0214(13) Uani 1 1 d .
H16A H 0.0178 0.1015 0.4522 0.032 Uiso 1 1 calc R
H16B H 0.0788 0.1024 0.5025 0.032 Uiso 1 1 calc R
H16C H 0.0498 -0.0333 0.4368 0.032 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 '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
C10 Co1 C9 100.3(3) .
C10 Co1 C11 102.6(3) .
C9 Co1 C11 105.6(3) .
C10 Co1 C2 97.3(2) .
C9 Co1 C2 104.2(3) .
C11 Co1 C2 140.2(3) .
C10 Co1 C1 96.7(2) .
C9 Co1 C1 142.4(3) .
C11 Co1 C1 103.0(3) .
C2 Co1 C1 40.0(2) .
C10 Co1 Co2 145.49(19) .
C9 Co1 Co2 100.6(2) .
C11 Co1 Co2 97.77(19) .
C2 Co1 Co2 50.86(15) .
C1 Co1 Co2 51.32(15) .
C12 Co2 C14 100.1(3) .
C12 Co2 C13 103.1(3) .
C14 Co2 C13 105.8(3) .
C12 Co2 C2 93.9(3) .
C14 Co2 C2 105.7(3) .
C13 Co2 C2 140.7(3) .
C12 Co2 C1 99.3(3) .
C14 Co2 C1 141.7(2) .
C13 Co2 C1 101.5(3) .
C2 Co2 C1 40.1(2) .
C12 Co2 Co1 144.4(2) .
C14 Co2 Co1 96.0(2) .
C13 Co2 Co1 102.7(2) .
C2 Co2 Co1 50.97(17) .
C1 Co2 Co1 51.51(15) .
O7 Si1 C15 109.6(3) .
O7 Si1 C1 107.2(2) .
C15 Si1 C1 110.9(3) .
O7 Si1 C16 109.2(2) .
C15 Si1 C16 111.7(3) .
C1 Si1 C16 108.1(3) .
Si1 O7 Si1 158.4(4) 2
C2 C1 Si1 147.2(4) .
C2 C1 Co2 69.1(3) .
Si1 C1 Co2 132.0(3) .
C2 C1 Co1 69.1(3) .
Si1 C1 Co1 133.1(3) .
Co2 C1 Co1 77.17(18) .
C1 C2 C3 139.8(5) .
C1 C2 Co2 70.7(3) .
C3 C2 Co2 134.2(4) .
C1 C2 Co1 70.9(3) .
C3 C2 Co1 135.5(4) .
Co2 C2 Co1 78.2(2) .
C8 C3 C4 118.6(5) .
C8 C3 C2 122.1(5) .
C4 C3 C2 119.2(5) .
C5 C4 C3 120.9(6) .
C6 C5 C4 119.5(6) .
C7 C6 C5 120.4(6) .
C6 C7 C8 120.3(6) .
C7 C8 C3 120.3(6) .
O1 C9 Co1 178.6(6) .
O2 C10 Co1 174.5(5) .
O3 C11 Co1 177.3(6) .
O4 C12 Co2 174.9(6) .
O5 C13 Co2 179.1(7) .
O6 C14 Co2 176.6(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C10 1.798(6) .
Co1 C9 1.817(7) .
Co1 C11 1.837(7) .
Co1 C2 1.969(6) .
Co1 C1 1.992(5) .
Co1 Co2 2.4810(12) .
Co2 C12 1.789(7) .
Co2 C14 1.815(7) .
Co2 C13 1.824(6) .
Co2 C2 1.966(5) .
Co2 C1 1.986(5) .
Si1 O7 1.6398(19) .
Si1 C15 1.852(6) .
Si1 C1 1.853(5) .
Si1 C16 1.853(6) .
O1 C9 1.132(8) .
O2 C10 1.136(7) .
O3 C11 1.135(7) .
O4 C12 1.150(8) .
O5 C13 1.138(7) .
O6 C14 1.136(8) .
O7 Si1 1.6398(19) 2
C1 C2 1.356(8) .
C2 C3 1.453(8) .
C3 C8 1.395(8) .
C3 C4 1.399(8) .
C4 C5 1.390(8) .
C5 C6 1.386(9) .
C6 C7 1.376(9) .
C7 C8 1.392(8) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C10 Co1 Co2 C12 15.3(5) .
C9 Co1 Co2 C12 -111.1(4) .
C11 Co1 Co2 C12 141.4(4) .
C2 Co1 Co2 C12 -11.3(4) .
C1 Co1 Co2 C12 40.9(4) .
C10 Co1 Co2 C14 132.0(4) .
C9 Co1 Co2 C14 5.6(3) .
C11 Co1 Co2 C14 -101.9(3) .
C2 Co1 Co2 C14 105.4(3) .
C1 Co1 Co2 C14 157.6(3) .
C10 Co1 Co2 C13 -120.2(4) .
C9 Co1 Co2 C13 113.4(3) .
C11 Co1 Co2 C13 5.8(3) .
C2 Co1 Co2 C13 -146.9(3) .
C1 Co1 Co2 C13 -94.7(3) .
C10 Co1 Co2 C2 26.7(4) .
C9 Co1 Co2 C2 -99.7(3) .
C11 Co1 Co2 C2 152.7(3) .
C1 Co1 Co2 C2 52.2(3) .
C10 Co1 Co2 C1 -25.5(4) .
C9 Co1 Co2 C1 -151.9(3) .
C11 Co1 Co2 C1 100.5(3) .
C2 Co1 Co2 C1 -52.2(3) .
C15 Si1 O7 Si1 2.2(2) 2
C1 Si1 O7 Si1 -118.3(2) 2
C16 Si1 O7 Si1 124.8(2) 2
O7 Si1 C1 C2 -32.3(8) .
C15 Si1 C1 C2 -152.0(8) .
C16 Si1 C1 C2 85.3(8) .
O7 Si1 C1 Co2 -153.1(4) .
C15 Si1 C1 Co2 87.2(4) .
C16 Si1 C1 Co2 -35.5(5) .
O7 Si1 C1 Co1 91.1(4) .
C15 Si1 C1 Co1 -28.5(5) .
C16 Si1 C1 Co1 -151.3(4) .
C12 Co2 C1 C2 -85.0(4) .
C14 Co2 C1 C2 34.5(6) .
C13 Co2 C1 C2 169.4(4) .
Co1 Co2 C1 C2 72.2(3) .
C12 Co2 C1 Si1 65.1(4) .
C14 Co2 C1 Si1 -175.4(4) .
C13 Co2 C1 Si1 -40.4(5) .
C2 Co2 C1 Si1 150.1(6) .
Co1 Co2 C1 Si1 -137.6(5) .
C12 Co2 C1 Co1 -157.3(2) .
C14 Co2 C1 Co1 -37.8(5) .
C13 Co2 C1 Co1 97.2(2) .
C2 Co2 C1 Co1 -72.2(3) .
C10 Co1 C1 C2 93.5(3) .
C9 Co1 C1 C2 -23.0(5) .
C11 Co1 C1 C2 -161.9(3) .
Co2 Co1 C1 C2 -72.3(3) .
C10 Co1 C1 Si1 -57.6(4) .
C9 Co1 C1 Si1 -174.0(4) .
C11 Co1 C1 Si1 47.1(4) .
C2 Co1 C1 Si1 -151.0(6) .
Co2 Co1 C1 Si1 136.7(5) .
C10 Co1 C1 Co2 165.8(2) .
C9 Co1 C1 Co2 49.3(4) .
C11 Co1 C1 Co2 -89.6(2) .
C2 Co1 C1 Co2 72.3(3) .
Si1 C1 C2 C3 0.0(13) .
Co2 C1 C2 C3 136.9(8) .
Co1 C1 C2 C3 -139.3(8) .
Si1 C1 C2 Co2 -136.9(8) .
Co1 C1 C2 Co2 83.76(16) .
Si1 C1 C2 Co1 139.3(8) .
Co2 C1 C2 Co1 -83.76(16) .
C12 Co2 C2 C1 99.8(4) .
C14 Co2 C2 C1 -158.6(4) .
C13 Co2 C2 C1 -16.5(5) .
Co1 Co2 C2 C1 -73.7(3) .
C12 Co2 C2 C3 -42.2(6) .
C14 Co2 C2 C3 59.4(6) .
C13 Co2 C2 C3 -158.5(5) .
C1 Co2 C2 C3 -142.0(7) .
Co1 Co2 C2 C3 144.3(7) .
C12 Co2 C2 Co1 173.4(2) .
C14 Co2 C2 Co1 -85.0(3) .
C13 Co2 C2 Co1 57.2(4) .
C1 Co2 C2 Co1 73.7(3) .
C10 Co1 C2 C1 -91.7(3) .
C9 Co1 C2 C1 165.8(3) .
C11 Co1 C2 C1 28.3(5) .
Co2 Co1 C2 C1 73.5(3) .
C10 Co1 C2 C3 51.4(6) .
C9 Co1 C2 C3 -51.1(6) .
C11 Co1 C2 C3 171.4(5) .
C1 Co1 C2 C3 143.1(7) .
Co2 Co1 C2 C3 -143.4(7) .
C10 Co1 C2 Co2 -165.2(2) .
C9 Co1 C2 Co2 92.3(3) .
C11 Co1 C2 Co2 -45.2(4) .
C1 Co1 C2 Co2 -73.5(3) .
C1 C2 C3 C8 -176.0(7) .
Co2 C2 C3 C8 -60.1(8) .
Co1 C2 C3 C8 65.4(8) .
C1 C2 C3 C4 3.2(10) .
Co2 C2 C3 C4 119.1(6) .
Co1 C2 C3 C4 -115.4(6) .
C8 C3 C4 C5 -1.8(8) .
C2 C3 C4 C5 179.0(5) .
C3 C4 C5 C6 1.5(9) .
C4 C5 C6 C7 -0.6(9) .
C5 C6 C7 C8 0.2(9) .
C6 C7 C8 C3 -0.6(9) .
C4 C3 C8 C7 1.3(8) .
C2 C3 C8 C7 -179.5(5) .
C10 Co1 C9 O1 -80(25) .
C11 Co1 C9 O1 174(100) .
C2 Co1 C9 O1 21(25) .
C1 Co1 C9 O1 36(25) .
Co2 Co1 C9 O1 73(25) .
C9 Co1 C10 O2 128(6) .
C11 Co1 C10 O2 -124(6) .
C2 Co1 C10 O2 22(6) .
C1 Co1 C10 O2 -19(6) .
Co2 Co1 C10 O2 1(6) .
C10 Co1 C11 O3 136(12) .
C9 Co1 C11 O3 -119(12) .
C2 Co1 C11 O3 18(13) .
C1 Co1 C11 O3 36(12) .
Co2 Co1 C11 O3 -16(12) .
C14 Co2 C12 O4 -108(7) .
C13 Co2 C12 O4 143(7) .
C2 Co2 C12 O4 -1(7) .
C1 Co2 C12 O4 39(7) .
Co1 Co2 C12 O4 8(7) .
C12 Co2 C13 O5 -114(45) .
C14 Co2 C13 O5 141(45) .
C2 Co2 C13 O5 -1(45) .
C1 Co2 C13 O5 -11(45) .
Co1 Co2 C13 O5 41(45) .
C12 Co2 C14 O6 134(11) .
C13 Co2 C14 O6 -119(11) .
C2 Co2 C14 O6 37(11) .
C1 Co2 C14 O6 15(12) .
Co1 Co2 C14 O6 -14(11) .
