#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:09:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179096 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305883.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_4305883
loop_
_publ_author_name
'Julie A. DuPont'
'Glenn P. A. Yap'
'Charles G. Riordan'
_publ_section_title
;
Influence of Ligand Electronic Effects on the Structure of Monovalent
Cobalt Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10700
_journal_page_last               10707
_journal_paper_doi               10.1021/ic800813u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C26 H47 B Co N S3'
_chemical_formula_weight         539.57
_chemical_name_systematic
;
 ?
;
_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                 105.256(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.520(2)
_cell_length_b                   9.2768(13)
_cell_length_c                   20.108(3)
_cell_measurement_reflns_used    811
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.06
_cell_measurement_theta_min      2.43
_cell_volume                     2973.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       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  0.0922
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28637
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.9763
_exptl_absorpt_correction_T_min  0.8757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.820
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6926
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0730
_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)+(0.0611P)²+5.3771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                5020
_reflns_number_total             6926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800813u_si_001_7.cif
_cod_data_source_block           char076
_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 
;
_cod_original_cell_volume        2972.9(7)
_cod_database_code               4305883
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_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
Co Co 0.51125(3) 0.44554(6) 0.22288(3) 0.01401(15) Uani 1 1 d . . .
B B 0.3713(3) 0.6183(5) 0.0934(2) 0.0131(9) Uani 1 1 d . . .
N N 0.5593(2) 0.2488(4) 0.3464(2) 0.0268(6) Uani 1 1 d U . .
S1 S 0.55000(6) 0.56018(11) 0.13535(5) 0.0142(2) Uani 1 1 d . . .
S2 S 0.43287(6) 0.63783(11) 0.24379(5) 0.0134(2) Uani 1 1 d . . .
S3 S 0.39409(6) 0.33392(11) 0.15316(5) 0.0145(2) Uani 1 1 d . . .
C1 C 0.2283(3) 0.7597(5) 0.0361(2) 0.0176(9) Uani 1 1 d . . .
H1 H 0.2134 0.7469 0.0782 0.021 Uiso 1 1 calc R . .
C2 C 0.1739(3) 0.8360(5) -0.0167(2) 0.0208(10) Uani 1 1 d . . .
H2 H 0.1237 0.8757 -0.0100 0.025 Uiso 1 1 calc R . .
C3 C 0.1930(3) 0.8540(5) -0.0790(2) 0.0245(10) Uani 1 1 d . . .
H3 H 0.1567 0.9074 -0.1151 0.029 Uiso 1 1 calc R . .
C4 C 0.2657(3) 0.7934(5) -0.0881(2) 0.0239(10) Uani 1 1 d . . .
H4 H 0.2796 0.8046 -0.1307 0.029 Uiso 1 1 calc R . .
C5 C 0.3186(3) 0.7161(5) -0.0349(2) 0.0214(10) Uani 1 1 d . . .
H5 H 0.3669 0.6715 -0.0430 0.026 Uiso 1 1 calc R . .
C6 C 0.3038(2) 0.7009(4) 0.0300(2) 0.0142(8) Uani 1 1 d . . .
C7 C 0.4651(2) 0.6831(4) 0.0957(2) 0.0143(8) Uani 1 1 d . . .
H7A H 0.4733 0.7748 0.1218 0.017 Uiso 1 1 calc R . .
H7B H 0.4677 0.7044 0.0481 0.017 Uiso 1 1 calc R . .
C8 C 0.6438(3) 0.6738(5) 0.1704(2) 0.0181(9) Uani 1 1 d . . .
C9 C 0.6643(3) 0.7530(6) 0.1105(3) 0.0291(11) Uani 1 1 d . . .
H9A H 0.6189 0.8205 0.0901 0.044 Uiso 1 1 calc R . .
H9B H 0.6703 0.6832 0.0755 0.044 Uiso 1 1 calc R . .
H9C H 0.7169 0.8064 0.1273 0.044 Uiso 1 1 calc R . .
C10 C 0.6303(3) 0.7799(5) 0.2240(2) 0.0226(10) Uani 1 1 d . . .
H10A H 0.6818 0.8352 0.2425 0.034 Uiso 1 1 calc R . .
H10B H 0.6158 0.7271 0.2615 0.034 Uiso 1 1 calc R . .
H10C H 0.5845 0.8459 0.2026 0.034 Uiso 1 1 calc R . .
C11 C 0.7127(3) 0.5673(6) 0.2032(3) 0.0313(12) Uani 1 1 d . . .
H11A H 0.7181 0.4953 0.1690 0.047 Uiso 1 1 calc R . .
H11B H 0.6985 0.5191 0.2420 0.047 Uiso 1 1 calc R . .
H11C H 0.7660 0.6190 0.2199 0.047 Uiso 1 1 calc R . .
C12 C 0.3458(2) 0.6540(4) 0.1662(2) 0.0146(8) Uani 1 1 d . . .
H12A H 0.3005 0.5874 0.1702 0.018 Uiso 1 1 calc R . .
H12B H 0.3232 0.7533 0.1637 0.018 Uiso 1 1 calc R . .
C13 C 0.3838(3) 0.6195(5) 0.3162(2) 0.0167(9) Uani 1 1 d . . .
C14 C 0.4571(3) 0.6173(5) 0.3805(2) 0.0214(10) Uani 1 1 d . . .
H14A H 0.4908 0.7047 0.3820 0.032 Uiso 1 1 calc R . .
H14B H 0.4920 0.5323 0.3795 0.032 Uiso 1 1 calc R . .
H14C H 0.4356 0.6133 0.4215 0.032 Uiso 1 1 calc R . .
C15 C 0.3284(3) 0.7514(5) 0.3166(2) 0.0255(10) Uani 1 1 d . . .
H15A H 0.2813 0.7509 0.2751 0.038 Uiso 1 1 calc R . .
H15B H 0.3616 0.8393 0.3174 0.038 Uiso 1 1 calc R . .
H15C H 0.3070 0.7487 0.3576 0.038 Uiso 1 1 calc R . .
C16 C 0.3332(3) 0.4812(5) 0.3101(2) 0.0217(10) Uani 1 1 d . . .
H16A H 0.3095 0.4724 0.3497 0.033 Uiso 1 1 calc R . .
H16B H 0.3698 0.3986 0.3090 0.033 Uiso 1 1 calc R . .
H16C H 0.2877 0.4833 0.2675 0.033 Uiso 1 1 calc R . .
C17 C 0.3648(3) 0.4430(4) 0.0756(2) 0.0167(9) Uani 1 1 d . . .
H17A H 0.4022 0.4196 0.0459 0.020 Uiso 1 1 calc R . .
H17B H 0.3066 0.4192 0.0497 0.020 Uiso 1 1 calc R . .
C18 C 0.4143(3) 0.1496(4) 0.1257(2) 0.0201(9) Uani 1 1 d . . .
C19 C 0.3397(3) 0.1008(5) 0.0684(2) 0.0233(10) Uani 1 1 d . . .
H19A H 0.3498 0.0030 0.0540 0.035 Uiso 1 1 calc R . .
H19B H 0.3322 0.1665 0.0290 0.035 Uiso 1 1 calc R . .
H19C H 0.2891 0.1016 0.0850 0.035 Uiso 1 1 calc R . .
C20 C 0.4221(3) 0.0572(5) 0.1897(3) 0.0267(11) Uani 1 1 d . . .
H20A H 0.4290 -0.0441 0.1785 0.040 Uiso 1 1 calc R . .
H20B H 0.3714 0.0678 0.2059 0.040 Uiso 1 1 calc R . .
H20C H 0.4710 0.0885 0.2261 0.040 Uiso 1 1 calc R . .
C21 C 0.4948(3) 0.1460(5) 0.1025(3) 0.0306(12) Uani 1 1 d . . .
H21A H 0.5420 0.1760 0.1407 0.046 Uiso 1 1 calc R . .
H21B H 0.4897 0.2118 0.0635 0.046 Uiso 1 1 calc R . .
H21C H 0.5046 0.0478 0.0884 0.046 Uiso 1 1 calc R . .
C22 C 0.5406(3) 0.3269(5) 0.2998(2) 0.0246(7) Uani 1 1 d U . .
C23 C 0.5647(3) 0.1521(6) 0.4042(3) 0.0304(6) Uani 1 1 d U . .
C24 C 0.4784(3) 0.1467(6) 0.4165(3) 0.0390(8) Uani 1 1 d U . .
H24A H 0.4611 0.2443 0.4254 0.058 Uiso 1 1 calc R . .
H24B H 0.4798 0.0852 0.4564 0.058 Uiso 1 1 calc R . .
H24C H 0.4384 0.1072 0.3757 0.058 Uiso 1 1 calc R . .
C25 C 0.6285(3) 0.2132(6) 0.4660(3) 0.0373(9) Uani 1 1 d U . .
H25A H 0.6837 0.2159 0.4565 0.056 Uiso 1 1 calc R . .
H25B H 0.6312 0.1523 0.5063 0.056 Uiso 1 1 calc R . .
H25C H 0.6119 0.3112 0.4751 0.056 Uiso 1 1 calc R . .
C26 C 0.5916(4) 0.0050(6) 0.3849(3) 0.0372(9) Uani 1 1 d U . .
H26A H 0.5500 -0.0312 0.3442 0.056 Uiso 1 1 calc R . .
H26B H 0.5960 -0.0619 0.4235 0.056 Uiso 1 1 calc R . .
H26C H 0.6462 0.0130 0.3747 0.056 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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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
C22 Co S1 148.46(15) . . ?
C22 Co S2 110.07(15) . . ?
S1 Co S2 93.72(4) . . ?
C22 Co S3 103.47(16) . . ?
S1 Co S3 95.78(4) . . ?
S2 Co S3 92.08(4) . . ?
C6 B C7 107.0(3) . . ?
C6 B C12 108.3(3) . . ?
C7 B C12 110.9(3) . . ?
C6 B C17 107.3(3) . . ?
C7 B C17 111.6(3) . . ?
C12 B C17 111.6(3) . . ?
C22 N C23 168.4(5) . . ?
C7 S1 C8 106.3(2) . . ?
C7 S1 Co 106.79(14) . . ?
C8 S1 Co 110.33(14) . . ?
C12 S2 C13 105.63(19) . . ?
C12 S2 Co 105.13(14) . . ?
C13 S2 Co 117.09(14) . . ?
C17 S3 C18 106.6(2) . . ?
C17 S3 Co 105.21(14) . . ?
C18 S3 Co 113.94(15) . . ?
C2 C1 C6 123.0(4) . . ?
C3 C2 C1 119.9(4) . . ?
C2 C3 C4 119.0(4) . . ?
C3 C4 C5 120.1(4) . . ?
C4 C5 C6 122.8(4) . . ?
C1 C6 C5 115.0(4) . . ?
C1 C6 B 123.6(4) . . ?
C5 C6 B 121.4(4) . . ?
B C7 S1 113.2(3) . . ?
C10 C8 C11 110.2(4) . . ?
C10 C8 C9 110.7(4) . . ?
C11 C8 C9 111.1(4) . . ?
C10 C8 S1 112.0(3) . . ?
C11 C8 S1 104.6(3) . . ?
C9 C8 S1 108.2(3) . . ?
B C12 S2 114.3(3) . . ?
C16 C13 C14 110.8(4) . . ?
C16 C13 C15 111.1(4) . . ?
C14 C13 C15 110.4(4) . . ?
C16 C13 S2 111.1(3) . . ?
C14 C13 S2 104.7(3) . . ?
C15 C13 S2 108.5(3) . . ?
B C17 S3 111.9(3) . . ?
C19 C18 C21 111.1(4) . . ?
C19 C18 C20 110.2(4) . . ?
C21 C18 C20 111.1(4) . . ?
C19 C18 S3 109.1(3) . . ?
C21 C18 S3 110.6(3) . . ?
C20 C18 S3 104.4(3) . . ?
N C22 Co 177.7(4) . . ?
N C23 C24 106.8(4) . . ?
N C23 C25 108.0(4) . . ?
C24 C23 C25 111.2(5) . . ?
N C23 C26 108.1(4) . . ?
C24 C23 C26 111.4(5) . . ?
C25 C23 C26 111.1(4) . . ?
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
Co C22 1.855(5) . ?
Co S1 2.2872(12) . ?
Co S2 2.3069(12) . ?
Co S3 2.3143(12) . ?
B C6 1.644(6) . ?
B C7 1.652(6) . ?
B C12 1.659(6) . ?
B C17 1.663(6) . ?
N C22 1.161(6) . ?
N C23 1.453(6) . ?
S1 C7 1.820(4) . ?
S1 C8 1.852(4) . ?
S2 C12 1.830(4) . ?
S2 C13 1.851(4) . ?
S3 C17 1.815(4) . ?
S3 C18 1.853(4) . ?
C1 C2 1.391(6) . ?
C1 C6 1.396(6) . ?
C2 C3 1.379(7) . ?
C3 C4 1.382(6) . ?
C4 C5 1.389(6) . ?
C5 C6 1.397(6) . ?
C8 C10 1.520(6) . ?
C8 C11 1.521(6) . ?
C8 C9 1.523(6) . ?
C13 C16 1.518(6) . ?
C13 C14 1.522(6) . ?
C13 C15 1.529(6) . ?
C18 C19 1.518(6) . ?
C18 C21 1.522(6) . ?
C18 C20 1.524(6) . ?
C23 C24 1.510(7) . ?
C23 C25 1.512(7) . ?
C23 C26 1.517(7) . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 Co S1 C7 -169.7(3) . . . . ?
S2 Co S1 C7 -29.93(15) . . . . ?
S3 Co S1 C7 62.54(15) . . . . ?
C22 Co S1 C8 -54.6(3) . . . . ?
S2 Co S1 C8 85.20(16) . . . . ?
S3 Co S1 C8 177.67(16) . . . . ?
C22 Co S2 C12 -135.3(2) . . . . ?
S1 Co S2 C12 65.78(14) . . . . ?
S3 Co S2 C12 -30.15(14) . . . . ?
C22 Co S2 C13 -18.5(2) . . . . ?
S1 Co S2 C13 -177.36(16) . . . . ?
S3 Co S2 C13 86.71(16) . . . . ?
C22 Co S3 C17 -178.1(2) . . . . ?
S1 Co S3 C17 -23.29(15) . . . . ?
S2 Co S3 C17 70.67(15) . . . . ?
C22 Co S3 C18 -61.7(2) . . . . ?
S1 Co S3 C18 93.17(17) . . . . ?
S2 Co S3 C18 -172.88(17) . . . . ?
C6 C1 C2 C3 1.3(7) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C3 C4 C5 C6 -2.9(7) . . . . ?
C2 C1 C6 C5 -4.1(6) . . . . ?
C2 C1 C6 B 176.4(4) . . . . ?
C4 C5 C6 C1 4.9(6) . . . . ?
C4 C5 C6 B -175.6(4) . . . . ?
C7 B C6 C1 -133.5(4) . . . . ?
C12 B C6 C1 -13.9(5) . . . . ?
C17 B C6 C1 106.7(4) . . . . ?
C7 B C6 C5 47.1(5) . . . . ?
C12 B C6 C5 166.6(4) . . . . ?
C17 B C6 C5 -72.8(5) . . . . ?
C6 B C7 S1 -155.9(3) . . . . ?
C12 B C7 S1 86.2(4) . . . . ?
C17 B C7 S1 -38.9(4) . . . . ?
C8 S1 C7 B -153.8(3) . . . . ?
Co S1 C7 B -36.0(3) . . . . ?
C7 S1 C8 C10 60.4(4) . . . . ?
Co S1 C8 C10 -55.1(3) . . . . ?
C7 S1 C8 C11 179.7(3) . . . . ?
Co S1 C8 C11 64.2(3) . . . . ?
C7 S1 C8 C9 -61.9(4) . . . . ?
Co S1 C8 C9 -177.3(3) . . . . ?
C6 B C12 S2 -156.0(3) . . . . ?
C7 B C12 S2 -38.9(4) . . . . ?
C17 B C12 S2 86.2(4) . . . . ?
C13 S2 C12 B -160.9(3) . . . . ?
Co S2 C12 B -36.5(3) . . . . ?
C12 S2 C13 C16 64.4(3) . . . . ?
Co S2 C13 C16 -52.2(3) . . . . ?
C12 S2 C13 C14 -176.0(3) . . . . ?
Co S2 C13 C14 67.4(3) . . . . ?
C12 S2 C13 C15 -58.1(3) . . . . ?
Co S2 C13 C15 -174.6(2) . . . . ?
C6 B C17 S3 -152.8(3) . . . . ?
C7 B C17 S3 90.4(4) . . . . ?
C12 B C17 S3 -34.3(4) . . . . ?
C18 S3 C17 B -163.7(3) . . . . ?
Co S3 C17 B -42.4(3) . . . . ?
C17 S3 C18 C19 -51.8(4) . . . . ?
Co S3 C18 C19 -167.4(3) . . . . ?
C17 S3 C18 C21 70.8(4) . . . . ?
Co S3 C18 C21 -44.9(4) . . . . ?
C17 S3 C18 C20 -169.6(3) . . . . ?
Co S3 C18 C20 74.7(3) . . . . ?
C22 N C23 C24 -4(3) . . . . ?
C22 N C23 C25 -124(2) . . . . ?
C22 N C23 C26 116(2) . . . . ?
