#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:28:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179846 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/42/7014244.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_7014244
loop_
_publ_author_name
'Schaefer, Carsten'
'Gleiter, Rolf'
'Rominger, Frank'
_publ_section_title
;
 A stepwise degradation of sterically hindered CpCo-cyclobutadiene
 complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4146
_journal_page_last               4151
_journal_paper_doi               10.1039/b412167h
_journal_year                    2004
_chemical_formula_sum            'C25 H41 Co O4 Si2'
_chemical_formula_weight         520.69
_chemical_name_common            CS4
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.33360(10)
_cell_length_b                   13.78110(10)
_cell_length_c                   20.92110(10)
_cell_measurement_temperature    200(2)
_cell_volume                     2691.02(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27697
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.020(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.150
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0423P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                5518
_reflns_number_total             6158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412167h.txt
_cod_data_source_block           cs4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7014244
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'
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
Co1 Co 0.93133(3) 0.892980(17) 0.892099(11) 0.02134(7) Uani 1 1 d . . .
Si1 Si 1.02571(6) 1.04253(4) 1.05861(3) 0.02758(13) Uani 1 1 d . . .
Si2 Si 0.94724(6) 0.92450(4) 0.69075(2) 0.02709(12) Uani 1 1 d . . .
C1 C 0.8314(3) 0.76944(16) 0.85832(12) 0.0450(6) Uani 1 1 d . . .
H1 H 0.8029 0.7593 0.8152 0.054 Uiso 1 1 calc R . .
C2 C 0.7482(3) 0.81224(17) 0.90664(12) 0.0417(6) Uani 1 1 d . . .
H2 H 0.6531 0.8358 0.9019 0.050 Uiso 1 1 calc R . .
C3 C 0.8288(3) 0.81424(16) 0.96276(11) 0.0403(6) Uani 1 1 d . . .
H3 H 0.7986 0.8397 1.0027 0.048 Uiso 1 1 calc R . .
C4 C 0.9630(3) 0.77177(15) 0.94969(13) 0.0450(6) Uani 1 1 d . . .
H4 H 1.0389 0.7634 0.9794 0.054 Uiso 1 1 calc R . .
C5 C 0.9653(3) 0.74407(15) 0.88523(14) 0.0501(7) Uani 1 1 d . . .
H5 H 1.0427 0.7138 0.8635 0.060 Uiso 1 1 calc R . .
C6 C 1.0583(2) 0.97334(12) 0.83771(8) 0.0191(3) Uani 1 1 d . . .
C7 C 1.0753(2) 0.99757(12) 0.90595(8) 0.0183(3) Uani 1 1 d . . .
C8 C 1.2025(2) 1.01063(14) 0.95043(9) 0.0237(4) Uani 1 1 d . . .
C9 C 1.2799(2) 0.91722(15) 0.96923(10) 0.0337(5) Uani 1 1 d . . .
H9A H 1.2188 0.8791 0.9979 0.051 Uiso 1 1 calc R . .
H9B H 1.3696 0.9334 0.9911 0.051 Uiso 1 1 calc R . .
H9C H 1.3011 0.8793 0.9308 0.051 Uiso 1 1 calc R . .
C10 C 1.3072(2) 1.08272(15) 0.92068(10) 0.0285(4) Uani 1 1 d . . .
H10A H 1.3798 1.1009 0.9523 0.043 Uiso 1 1 calc R . .
H10B H 1.2551 1.1408 0.9069 0.043 Uiso 1 1 calc R . .
H10C H 1.3540 1.0528 0.8837 0.043 Uiso 1 1 calc R . .
O11 O 1.15832(14) 1.05771(10) 1.00873(6) 0.0274(3) Uani 1 1 d . . .
C12 C 1.0225(3) 0.92490(17) 1.10172(11) 0.0449(6) Uani 1 1 d . . .
H12A H 1.1139 0.9154 1.1240 0.067 Uiso 1 1 calc R . .
H12B H 1.0078 0.8721 1.0711 0.067 Uiso 1 1 calc R . .
H12C H 0.9442 0.9251 1.1329 0.067 Uiso 1 1 calc R . .
C13 C 1.0511(3) 1.14362(17) 1.11661(10) 0.0394(5) Uani 1 1 d . . .
H13A H 1.0265 1.2053 1.0960 0.059 Uiso 1 1 calc R . .
H13B H 1.1512 1.1453 1.1306 0.059 Uiso 1 1 calc R . .
H13C H 0.9887 1.1334 1.1537 0.059 Uiso 1 1 calc R . .
O14 O 0.87338(14) 1.04891(11) 1.01988(6) 0.0286(3) Uani 1 1 d . . .
C15 C 0.8460(2) 1.09071(14) 0.95767(9) 0.0235(4) Uani 1 1 d . . .
C16 C 0.6830(2) 1.08419(16) 0.95022(10) 0.0306(5) Uani 1 1 d . . .
H16A H 0.6366 1.1175 0.9861 0.046 Uiso 1 1 calc R . .
H16B H 0.6537 1.0159 0.9499 0.046 Uiso 1 1 calc R . .
H16C H 0.6543 1.1150 0.9100 0.046 Uiso 1 1 calc R . .
C17 C 0.8935(2) 1.19780(14) 0.95694(10) 0.0307(5) Uani 1 1 d . . .
H17A H 0.9973 1.2015 0.9634 0.046 Uiso 1 1 calc R . .
H17B H 0.8446 1.2330 0.9913 0.046 Uiso 1 1 calc R . .
H17C H 0.8686 1.2270 0.9157 0.046 Uiso 1 1 calc R . .
C18 C 0.9273(2) 1.03462(12) 0.90722(8) 0.0192(3) Uani 1 1 d . . .
C19 C 0.9110(2) 1.01120(12) 0.83843(8) 0.0186(4) Uani 1 1 d . . .
C20 C 0.8069(2) 1.03899(14) 0.78572(9) 0.0229(4) Uani 1 1 d . . .
C21 C 0.6596(2) 0.98912(16) 0.79120(10) 0.0330(5) Uani 1 1 d . . .
H21A H 0.6713 0.9189 0.7862 0.049 Uiso 1 1 calc R . .
H21B H 0.5960 1.0137 0.7576 0.049 Uiso 1 1 calc R . .
H21C H 0.6179 1.0031 0.8332 0.049 Uiso 1 1 calc R . .
C22 C 0.7883(3) 1.14936(15) 0.78361(10) 0.0321(5) Uani 1 1 d . . .
H22A H 0.7283 1.1670 0.7470 0.048 Uiso 1 1 calc R . .
H22B H 0.8824 1.1803 0.7794 0.048 Uiso 1 1 calc R . .
H22C H 0.7423 1.1714 0.8231 0.048 Uiso 1 1 calc R . .
O23 O 0.86453(16) 1.01592(10) 0.72376(6) 0.0286(3) Uani 1 1 d . . .
C24 C 0.8344(3) 0.81587(17) 0.67400(11) 0.0399(5) Uani 1 1 d . . .
H24A H 0.7683 0.8303 0.6389 0.060 Uiso 1 1 calc R . .
H24B H 0.7796 0.7989 0.7123 0.060 Uiso 1 1 calc R . .
H24C H 0.8961 0.7613 0.6620 0.060 Uiso 1 1 calc R . .
C25 C 1.0154(3) 0.97348(17) 0.61407(10) 0.0406(5) Uani 1 1 d . . .
H25A H 1.0758 1.0302 0.6225 0.061 Uiso 1 1 calc R . .
H25B H 0.9345 0.9925 0.5870 0.061 Uiso 1 1 calc R . .
H25C H 1.0720 0.9236 0.5922 0.061 Uiso 1 1 calc R . .
O26 O 1.07446(15) 0.88617(9) 0.73850(6) 0.0261(3) Uani 1 1 d . . .
C27 C 1.1559(2) 0.94367(14) 0.78325(9) 0.0238(4) Uani 1 1 d . . .
C28 C 1.2802(2) 0.87866(15) 0.80339(10) 0.0307(5) Uani 1 1 d . . .
H28A H 1.3334 0.8578 0.7654 0.046 Uiso 1 1 calc R . .
H28B H 1.2429 0.8216 0.8258 0.046 Uiso 1 1 calc R . .
H28C H 1.3443 0.9148 0.8319 0.046 Uiso 1 1 calc R . .
C29 C 1.2139(2) 1.03533(16) 0.75010(10) 0.0321(5) Uani 1 1 d . . .
H29A H 1.1337 1.0772 0.7377 0.048 Uiso 1 1 calc R . .
H29B H 1.2683 1.0166 0.7119 0.048 Uiso 1 1 calc R . .
H29C H 1.2768 1.0705 0.7796 0.048 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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 Co1 C6 63.35(7) . . ?
C18 Co1 C19 43.91(7) . . ?
C6 Co1 C19 43.50(7) . . ?
C18 Co1 C7 43.55(8) . . ?
C6 Co1 C7 43.58(7) . . ?
C19 Co1 C7 63.49(7) . . ?
C18 Co1 C2 119.56(9) . . ?
C6 Co1 C2 151.89(8) . . ?
C19 Co1 C2 116.51(9) . . ?
C7 Co1 C2 158.16(9) . . ?
C18 Co1 C1 149.27(10) . . ?
C6 Co1 C1 122.29(9) . . ?
C19 Co1 C1 116.05(9) . . ?
C7 Co1 C1 161.93(10) . . ?
C2 Co1 C1 39.79(10) . . ?
C18 Co1 C3 113.25(9) . . ?
C6 Co1 C3 168.63(9) . . ?
C19 Co1 C3 142.14(9) . . ?
C7 Co1 C3 125.99(8) . . ?
C2 Co1 C3 39.48(9) . . ?
C1 Co1 C3 66.63(10) . . ?
C18 Co1 C4 134.62(9) . . ?
C6 Co1 C4 134.12(10) . . ?
C19 Co1 C4 177.04(9) . . ?
C7 Co1 C4 113.62(9) . . ?
C2 Co1 C4 66.38(10) . . ?
C1 Co1 C4 66.46(10) . . ?
C3 Co1 C4 39.71(11) . . ?
C18 Co1 C5 170.74(10) . . ?
C6 Co1 C5 114.85(9) . . ?
C19 Co1 C5 141.59(10) . . ?
C7 Co1 C5 128.37(10) . . ?
C2 Co1 C5 66.70(11) . . ?
C1 Co1 C5 39.88(11) . . ?
C3 Co1 C5 66.58(10) . . ?
C4 Co1 C5 39.36(10) . . ?
O11 Si1 O14 109.56(7) . . ?
O11 Si1 C12 115.78(10) . . ?
O14 Si1 C12 105.86(10) . . ?
O11 Si1 C13 102.96(9) . . ?
O14 Si1 C13 113.09(10) . . ?
C12 Si1 C13 109.81(11) . . ?
O23 Si2 O26 109.50(7) . . ?
O23 Si2 C25 104.34(9) . . ?
O26 Si2 C25 113.34(10) . . ?
O23 Si2 C24 115.64(10) . . ?
O26 Si2 C24 105.37(9) . . ?
C25 Si2 C24 108.90(11) . . ?
C2 C1 C5 107.8(2) . . ?
C2 C1 Co1 69.97(12) . . ?
C5 C1 Co1 70.65(13) . . ?
C3 C2 C1 108.4(2) . . ?
C3 C2 Co1 70.49(13) . . ?
C1 C2 Co1 70.24(14) . . ?
C2 C3 C4 107.9(2) . . ?
C2 C3 Co1 70.03(13) . . ?
C4 C3 Co1 70.61(13) . . ?
C5 C4 C3 108.2(2) . . ?
C5 C4 Co1 70.35(13) . . ?
C3 C4 Co1 69.67(12) . . ?
C4 C5 C1 107.6(2) . . ?
C4 C5 Co1 70.29(13) . . ?
C1 C5 Co1 69.47(13) . . ?
C19 C6 C7 90.60(14) . . ?
C19 C6 C27 131.72(16) . . ?
C7 C6 C27 136.42(17) . . ?
C19 C6 Co1 68.48(10) . . ?
C7 C6 Co1 68.59(10) . . ?
C27 C6 Co1 129.85(12) . . ?
C18 C7 C6 89.71(14) . . ?
C18 C7 C8 132.91(15) . . ?
C6 C7 C8 134.74(17) . . ?
C18 C7 Co1 67.71(10) . . ?
C6 C7 Co1 67.83(10) . . ?
C8 C7 Co1 134.60(13) . . ?
O11 C8 C7 110.35(15) . . ?
O11 C8 C10 103.60(15) . . ?
C7 C8 C10 109.14(15) . . ?
O11 C8 C9 107.25(16) . . ?
C7 C8 C9 115.32(16) . . ?
C10 C8 C9 110.53(16) . . ?
C8 O11 Si1 134.43(12) . . ?
C15 O14 Si1 128.29(12) . . ?
O14 C15 C18 109.62(15) . . ?
O14 C15 C16 104.10(15) . . ?
C18 C15 C16 113.42(16) . . ?
O14 C15 C17 109.86(15) . . ?
C18 C15 C17 109.77(15) . . ?
C16 C15 C17 109.91(16) . . ?
C7 C18 C19 90.21(14) . . ?
C7 C18 C15 131.33(15) . . ?
C19 C18 C15 137.47(17) . . ?
C7 C18 Co1 68.73(9) . . ?
C19 C18 Co1 68.40(9) . . ?
C15 C18 Co1 128.72(13) . . ?
C6 C19 C18 89.48(14) . . ?
C6 C19 C20 132.85(16) . . ?
C18 C19 C20 135.70(16) . . ?
C6 C19 Co1 68.02(9) . . ?
C18 C19 Co1 67.68(9) . . ?
C20 C19 Co1 132.68(13) . . ?
O23 C20 C19 111.05(15) . . ?
O23 C20 C22 103.64(16) . . ?
C19 C20 C22 110.11(16) . . ?
O23 C20 C21 107.57(16) . . ?
C19 C20 C21 113.84(16) . . ?
C22 C20 C21 110.12(17) . . ?
C20 O23 Si2 136.80(12) . . ?
C27 O26 Si2 126.87(12) . . ?
O26 C27 C6 108.63(15) . . ?
O26 C27 C28 104.91(15) . . ?
C6 C27 C28 114.09(15) . . ?
O26 C27 C29 110.11(15) . . ?
C6 C27 C29 109.21(15) . . ?
C28 C27 C29 109.79(17) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C18 1.9778(17) . ?
Co1 C6 1.9813(18) . ?
Co1 C19 1.9877(17) . ?
Co1 C7 1.9918(18) . ?
Co1 C2 2.062(2) . ?
Co1 C1 2.066(2) . ?
Co1 C3 2.068(2) . ?
Co1 C4 2.081(2) . ?
Co1 C5 2.081(2) . ?
Si1 O11 1.6324(15) . ?
Si1 O14 1.6388(15) . ?
Si1 C12 1.855(2) . ?
Si1 C13 1.863(2) . ?
Si2 O23 1.6309(14) . ?
Si2 O26 1.6391(14) . ?
Si2 C25 1.853(2) . ?
Si2 C24 1.863(2) . ?
C1 C2 1.405(4) . ?
C1 C5 1.414(4) . ?
C2 C3 1.395(3) . ?
C3 C4 1.409(4) . ?
C4 C5 1.402(4) . ?
C6 C19 1.471(3) . ?
C6 C7 1.475(2) . ?
C6 C27 1.515(3) . ?
C7 C18 1.473(3) . ?
C7 C8 1.519(3) . ?
C8 O11 1.442(2) . ?
C8 C10 1.526(3) . ?
C8 C9 1.528(3) . ?
O14 C15 1.446(2) . ?
C15 C18 1.513(2) . ?
C15 C16 1.532(3) . ?
C15 C17 1.541(3) . ?
C18 C19 1.483(2) . ?
C19 C20 1.519(2) . ?
C20 O23 1.439(2) . ?
C20 C22 1.532(3) . ?
C20 C21 1.541(3) . ?
O26 C27 1.443(2) . ?
C27 C28 1.526(3) . ?
C27 C29 1.540(3) . ?
