#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/34/2213411.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2213411
loop_
_publ_author_name
'Yuan, Hai-Yan'
'Tong, Hong-Bo'
'Wei, Xue-Hong'
_publ_section_title
Bis(η³-2-tert-butyl-3-phenyl-1-trimethylsilyl-1-azaallyl)cobalt(II)
_journal_coeditor_code           HY2049
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1325
_journal_page_last               m1326
_journal_paper_doi               10.1107/S160053680701536X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C15 H24 N1 Si1)2]'
_chemical_formula_moiety         'C30 H48 Co N2 Si2'
_chemical_formula_sum            'C30 H48 Co N2 Si2'
_chemical_formula_weight         551.81
_chemical_name_systematic
;
Bis(η³-2-tert-butyl-3-phenyl-1-trimethylsilyl-1-azaallyl)cobalt(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.399(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3800(17)
_cell_length_b                   9.2743(15)
_cell_length_c                   16.588(3)
_cell_measurement_reflns_used    2268
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.02
_cell_measurement_theta_min      2.40
_cell_volume                     1592.2(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6427
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.8837
_exptl_absorpt_correction_T_min  0.8327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0450
_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)+(0.0707P)²+0.4699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                2322
_reflns_number_total             2806
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2049.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213411
_cod_database_fobs_code          2213411
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Co Co 0.0000 0.0000 0.0000 0.04000(19) Uani d S 1
N N1 0.0524(2) -0.0472(3) 0.10739(13) 0.0453(5) Uani d . 1
Si Si 0.10681(8) -0.19352(9) 0.16407(5) 0.0551(3) Uani d . 1
C C1 0.2168(4) 0.3333(4) -0.0027(2) 0.0727(9) Uani d . 1
H H1 0.1499 0.3949 -0.0205 0.087 Uiso calc R 1
C C2 0.3404(5) 0.3649(5) -0.0206(3) 0.1011(14) Uani d . 1
H H2 0.3560 0.4467 -0.0507 0.121 Uiso calc R 1
C C3 0.4407(5) 0.2776(6) 0.0054(3) 0.1063(16) Uani d . 1
H H3 0.5244 0.2994 -0.0067 0.128 Uiso calc R 1
C C4 0.4165(3) 0.1571(5) 0.0498(3) 0.0869(12) Uani d . 1
H H4 0.4847 0.0979 0.0684 0.104 Uiso calc R 1
C C5 0.2923(3) 0.1226(4) 0.0670(2) 0.0662(8) Uani d . 1
H H5 0.2776 0.0392 0.0961 0.079 Uiso calc R 1
C C6 0.1892(3) 0.2101(3) 0.04166(17) 0.0523(7) Uani d . 1
C C7 0.0541(3) 0.1902(3) 0.06105(16) 0.0482(6) Uani d . 1
H H7 -0.0056 0.2537 0.0359 0.058 Uiso calc R 1
C C8 0.0035(3) 0.0874(3) 0.11263(15) 0.0458(6) Uani d . 1
C C9 -0.1113(3) 0.1219(3) 0.16323(17) 0.0565(7) Uani d . 1
C C10 -0.1664(5) 0.2702(5) 0.1461(3) 0.131(2) Uani d . 1
H H10A -0.2057 0.2735 0.0918 0.196 Uiso calc R 1
H H10B -0.0984 0.3404 0.1522 0.196 Uiso calc R 1
H H10C -0.2303 0.2910 0.1834 0.196 Uiso calc R 1
C C11 -0.0633(4) 0.1141(7) 0.2510(2) 0.1199(19) Uani d . 1
H H11A 0.0019 0.1863 0.2624 0.180 Uiso calc R 1
H H11B -0.0271 0.0204 0.2626 0.180 Uiso calc R 1
H H11C -0.1339 0.1306 0.2840 0.180 Uiso calc R 1
C C12 -0.2197(4) 0.0138(5) 0.1449(3) 0.0984(15) Uani d . 1
H H12A -0.2891 0.0338 0.1783 0.148 Uiso calc R 1
H H12B -0.1878 -0.0820 0.1558 0.148 Uiso calc R 1
H H12C -0.2506 0.0212 0.0890 0.148 Uiso calc R 1
C C13 0.2163(4) -0.1293(5) 0.2502(2) 0.0902(12) Uani d . 1
H H13A 0.2809 -0.0672 0.2305 0.135 Uiso calc R 1
H H13B 0.2574 -0.2104 0.2773 0.135 Uiso calc R 1
H H13C 0.1673 -0.0770 0.2873 0.135 Uiso calc R 1
C C14 -0.0186(4) -0.3107(4) 0.2055(3) 0.0954(13) Uani d . 1
H H14A -0.0604 -0.2588 0.2463 0.143 Uiso calc R 1
H H14B 0.0216 -0.3957 0.2289 0.143 Uiso calc R 1
H H14C -0.0814 -0.3378 0.1627 0.143 Uiso calc R 1
C C15 0.2008(5) -0.3049(5) 0.0976(2) 0.1003(14) Uani d . 1
H H15A 0.1428 -0.3571 0.0604 0.150 Uiso calc R 1
H H15B 0.2533 -0.3718 0.1298 0.150 Uiso calc R 1
H H15C 0.2552 -0.2439 0.0681 0.150 Uiso calc R 1
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Co N1 . 3 180.00(15)
N1 Co C8 . . 40.23(10)
N1 Co C8 3 . 139.77(10)
N1 Co C8 . 3 139.77(10)
N1 Co C8 3 3 40.23(10)
C8 Co C8 . 3 180.00(5)
N1 Co C7 . . 71.86(10)
N1 Co C7 3 . 108.14(10)
C8 Co C7 . . 39.94(11)
C8 Co C7 3 . 140.06(11)
N1 Co C7 . 3 108.14(10)
N1 Co C7 3 3 71.86(10)
C8 Co C7 . 3 140.06(11)
C8 Co C7 3 3 39.94(11)
C7 Co C7 . 3 180.00(13)
C8 N1 Si . . 143.26(18)
C8 N1 Co . . 76.27(14)
Si N1 Co . . 139.68(14)
N1 Si C15 . . 106.37(15)
N1 Si C13 . . 108.88(15)
C15 Si C13 . . 108.6(2)
N1 Si C14 . . 116.84(16)
C15 Si C14 . . 108.0(2)
C13 Si C14 . . 107.85(19)
C2 C1 C6 . . 121.4(4)
C2 C1 H1 . . 119.3
C6 C1 H1 . . 119.3
C3 C2 C1 . . 120.7(4)
C3 C2 H2 . . 119.7
C1 C2 H2 . . 119.7
C2 C3 C4 . . 119.2(4)
C2 C3 H3 . . 120.4
C4 C3 H3 . . 120.4
C3 C4 C5 . . 120.9(4)
C3 C4 H4 . . 119.6
C5 C4 H4 . . 119.6
C4 C5 C6 . . 120.9(4)
C4 C5 H5 . . 119.5
C6 C5 H5 . . 119.5
C5 C6 C1 . . 117.0(3)
C5 C6 C7 . . 125.9(3)
C1 C6 C7 . . 117.0(3)
C8 C7 C6 . . 128.5(3)
C8 C7 Co . . 67.93(14)
C6 C7 Co . . 103.01(17)
C8 C7 H7 . . 115.7
C6 C7 H7 . . 115.7
Co C7 H7 . . 100.0
N1 C8 C7 . . 115.2(2)
N1 C8 C9 . . 122.4(2)
C7 C8 C9 . . 122.0(2)
N1 C8 Co . . 63.50(13)
C7 C8 Co . . 72.13(15)
C9 C8 Co . . 128.49(19)
C11 C9 C10 . . 108.6(4)
C11 C9 C12 . . 110.3(3)
C10 C9 C12 . . 107.4(4)
C11 C9 C8 . . 107.7(3)
C10 C9 C8 . . 112.6(3)
C12 C9 C8 . . 110.2(2)
C9 C10 H10A . . 109.5
C9 C10 H10B . . 109.5
H10A C10 H10B . . 109.5
C9 C10 H10C . . 109.5
H10A C10 H10C . . 109.5
H10B C10 H10C . . 109.5
C9 C11 H11A . . 109.5
C9 C11 H11B . . 109.5
H11A C11 H11B . . 109.5
C9 C11 H11C . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
C9 C12 H12A . . 109.5
C9 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C9 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
Si C13 H13A . . 109.5
Si C13 H13B . . 109.5
H13A C13 H13B . . 109.5
Si C13 H13C . . 109.5
H13A C13 H13C . . 109.5
H13B C13 H13C . . 109.5
Si C14 H14A . . 109.5
Si C14 H14B . . 109.5
H14A C14 H14B . . 109.5
Si C14 H14C . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
Si C15 H15A . . 109.5
Si C15 H15B . . 109.5
H15A C15 H15B . . 109.5
Si C15 H15C . . 109.5
H15A C15 H15C . . 109.5
H15B C15 H15C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co N1 . 1.874(2) y
Co N1 3 1.874(2) y
Co C8 . 2.034(2) y
Co C8 3 2.034(2) y
Co C7 . 2.089(3) y
Co C7 3 2.089(3) y
N1 C8 . 1.353(4) ?
N1 Si . 1.721(2) ?
Si C15 . 1.843(4) ?
Si C13 . 1.854(3) ?
Si C14 . 1.867(4) ?
C1 C2 . 1.370(5) ?
C1 C6 . 1.400(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.362(7) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.372(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.380(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.383(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.474(4) ?
C7 C8 . 1.409(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.543(4) ?
C9 C11 . 1.504(5) ?
C9 C10 . 1.508(5) ?
C9 C12 . 1.520(5) ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
