#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:12:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179780 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/76/7007633.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_7007633
loop_
_publ_author_name
'Melnick, Jonathan G.'
'Parkin, Gerard'
_publ_section_title
;
 Methyl and arylchalcogenolate complexes of cadmium in a sulfur rich
 coordination environment: syntheses and structural characterization of
 the tris(2-mercapto-1-tert-butylimidazolyl)hydroborato cadmium
 complexes [Tm(Bu(t))]CdMe, and [Tm(Bu(t))]CdEAr (E = O, S, Se, Te) and
 analysis of the bonding in chalcogenolate compounds.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4207
_journal_page_last               4210
_journal_paper_doi               10.1039/b607916d
_journal_year                    2006
_chemical_formula_sum            'C27 H39 B Cd N6 S3 Te'
_chemical_formula_weight         794.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 115.5480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6859(6)
_cell_length_b                   32.5774(17)
_cell_length_c                   10.8236(5)
_cell_measurement_reflns_used    5517
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      25.008
_cell_measurement_theta_min      2.498
_cell_volume                     3399.5(3)
_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      243(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23627
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.694
_exptl_absorpt_correction_T_max  0.8489
_exptl_absorpt_correction_T_min  0.7281
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.938
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.00010(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         7931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                4522
_reflns_number_total             7931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607916d.txt
_cod_data_source_block           cdtes10
_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.

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' 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)/c
_cod_database_code               7007633
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cd Cd 0.12995(4) 0.126036(11) 0.41201(4) 0.04237(12) Uani 1 1 d . . .
Te Te -0.03217(4) 0.148870(13) 0.53559(4) 0.05965(15) Uani 1 1 d . . .
S1 S 0.30007(14) 0.07214(4) 0.56838(13) 0.0479(3) Uani 1 1 d . . .
S2 S 0.29677(14) 0.17385(4) 0.36989(12) 0.0415(3) Uani 1 1 d . . .
S3 S 0.03250(15) 0.08957(4) 0.17837(12) 0.0470(3) Uani 1 1 d . . .
B B 0.3857(7) 0.0776(2) 0.2967(6) 0.0492(16) Uani 1 1 d . . .
H1 H 0.459(4) 0.0612(12) 0.261(4) 0.027(11) Uiso 1 1 d . . .
N11 N 0.4716(4) 0.09021(12) 0.4469(4) 0.0435(10) Uani 1 1 d . . .
N12 N 0.5560(4) 0.10864(13) 0.6633(4) 0.0467(11) Uani 1 1 d . . .
N21 N 0.3266(5) 0.11543(12) 0.2002(4) 0.0448(11) Uani 1 1 d . . .
N22 N 0.2246(4) 0.17170(13) 0.0924(4) 0.0444(10) Uani 1 1 d . . .
N31 N 0.2742(5) 0.04500(12) 0.2791(4) 0.0472(11) Uani 1 1 d . . .
N32 N 0.0918(5) 0.00871(13) 0.2538(4) 0.0494(11) Uani 1 1 d . . .
C11 C 0.4467(5) 0.09125(15) 0.5598(5) 0.0426(12) Uani 1 1 d . . .
C12 C 0.5996(6) 0.10757(18) 0.4839(6) 0.0576(15) Uani 1 1 d . . .
H12A H 0.6438 0.1108 0.4260 0.069 Uiso 1 1 calc R . .
C13 C 0.6516(6) 0.11920(17) 0.6149(6) 0.0553(15) Uani 1 1 d . . .
H13A H 0.7374 0.1322 0.6648 0.066 Uiso 1 1 calc R . .
C14 C 0.5727(6) 0.11857(19) 0.8054(5) 0.0617(16) Uani 1 1 d . . .
C15 C 0.7166(7) 0.1370(2) 0.8860(6) 0.091(2) Uani 1 1 d . . .
H15A H 0.7866 0.1165 0.8977 0.136 Uiso 1 1 calc R . .
H15B H 0.7260 0.1459 0.9751 0.136 Uiso 1 1 calc R . .
H15C H 0.7286 0.1603 0.8365 0.136 Uiso 1 1 calc R . .
C16 C 0.5627(7) 0.0788(2) 0.8777(5) 0.081(2) Uani 1 1 d . . .
H16A H 0.4718 0.0666 0.8277 0.121 Uiso 1 1 calc R . .
H16B H 0.5766 0.0851 0.9703 0.121 Uiso 1 1 calc R . .
H16C H 0.6335 0.0596 0.8806 0.121 Uiso 1 1 calc R . .
C17 C 0.4615(7) 0.14891(19) 0.7943(6) 0.0741(19) Uani 1 1 d . . .
H17A H 0.3711 0.1363 0.7466 0.111 Uiso 1 1 calc R . .
H17B H 0.4673 0.1729 0.7439 0.111 Uiso 1 1 calc R . .
H17C H 0.4748 0.1571 0.8853 0.111 Uiso 1 1 calc R . .
C21 C 0.2819(5) 0.15268(15) 0.2165(5) 0.0403(12) Uani 1 1 d . . .
C22 C 0.2971(6) 0.11168(18) 0.0643(5) 0.0570(15) Uani 1 1 d . . .
H22A H 0.3176 0.0886 0.0243 0.068 Uiso 1 1 calc R . .
C23 C 0.2361(6) 0.14501(18) -0.0013(5) 0.0582(16) Uani 1 1 d . . .
H23A H 0.2056 0.1499 -0.0954 0.070 Uiso 1 1 calc R . .
C24 C 0.1528(6) 0.21331(16) 0.0561(5) 0.0514(14) Uani 1 1 d . . .
C25 C 0.0285(6) 0.21274(19) 0.0912(6) 0.0668(17) Uani 1 1 d . . .
H25A H -0.0337 0.1906 0.0418 0.100 Uiso 1 1 calc R . .
H25B H -0.0204 0.2387 0.0652 0.100 Uiso 1 1 calc R . .
H25C H 0.0608 0.2085 0.1889 0.100 Uiso 1 1 calc R . .
C26 C 0.1001(8) 0.2201(2) -0.0959(6) 0.089(2) Uani 1 1 d . . .
H26A H 0.1775 0.2198 -0.1202 0.134 Uiso 1 1 calc R . .
H26B H 0.0533 0.2464 -0.1204 0.134 Uiso 1 1 calc R . .
H26C H 0.0355 0.1984 -0.1449 0.134 Uiso 1 1 calc R . .
C27 C 0.2539(6) 0.24690(18) 0.1326(6) 0.0683(17) Uani 1 1 d . . .
H27A H 0.3317 0.2463 0.1088 0.102 Uiso 1 1 calc R . .
H27B H 0.2872 0.2426 0.2303 0.102 Uiso 1 1 calc R . .
H27C H 0.2079 0.2733 0.1077 0.102 Uiso 1 1 calc R . .
C31 C 0.1359(6) 0.04657(15) 0.2400(5) 0.0448(13) Uani 1 1 d . . .
C32 C 0.3151(7) 0.00563(18) 0.3194(5) 0.0633(16) Uani 1 1 d . . .
H32A H 0.4066 -0.0041 0.3527 0.076 Uiso 1 1 calc R . .
C33 C 0.2067(7) -0.01646(18) 0.3043(6) 0.0649(17) Uani 1 1 d . . .
H33A H 0.2074 -0.0446 0.3244 0.078 Uiso 1 1 calc R . .
C34 C -0.0534(7) -0.00444(16) 0.2218(5) 0.0569(16) Uani 1 1 d . . .
C35 C -0.1112(8) 0.0207(2) 0.3066(7) 0.087(2) Uani 1 1 d . . .
H35A H -0.0547 0.0158 0.4033 0.131 Uiso 1 1 calc R . .
H35B H -0.2060 0.0123 0.2828 0.131 Uiso 1 1 calc R . .
H35C H -0.1092 0.0496 0.2869 0.131 Uiso 1 1 calc R . .
C36 C -0.0530(8) -0.04935(18) 0.2596(6) 0.088(2) Uani 1 1 d . . .
H36A H 0.0007 -0.0527 0.3576 0.132 Uiso 1 1 calc R . .
H36B H -0.0119 -0.0657 0.2117 0.132 Uiso 1 1 calc R . .
H36C H -0.1475 -0.0584 0.2337 0.132 Uiso 1 1 calc R . .
C37 C -0.1443(6) 0.00028(18) 0.0691(5) 0.0633(16) Uani 1 1 d . . .
H37A H -0.1068 -0.0162 0.0183 0.095 Uiso 1 1 calc R . .
H37B H -0.1464 0.0289 0.0434 0.095 Uiso 1 1 calc R . .
H37C H -0.2377 -0.0088 0.0482 0.095 Uiso 1 1 calc R . .
C41 C -0.1796(6) 0.18489(17) 0.3821(6) 0.0558(15) Uani 1 1 d . . .
C42 C -0.1875(7) 0.1890(2) 0.2555(6) 0.079(2) Uani 1 1 d . . .
H42A H -0.1258 0.1738 0.2325 0.095 Uiso 1 1 calc R . .
C43 C -0.2827(8) 0.2145(3) 0.1569(7) 0.104(3) Uani 1 1 d . . .
H43A H -0.2850 0.2160 0.0692 0.125 Uiso 1 1 calc R . .
C44 C -0.3706(8) 0.2370(3) 0.1859(7) 0.098(3) Uani 1 1 d . . .
H44A H -0.4325 0.2552 0.1208 0.117 Uiso 1 1 calc R . .
C45 C -0.3690(7) 0.2330(2) 0.3141(7) 0.090(2) Uani 1 1 d . . .
H45A H -0.4326 0.2479 0.3352 0.108 Uiso 1 1 calc R . .
C46 C -0.2748(7) 0.2074(2) 0.4107(7) 0.0737(19) Uani 1 1 d . . .
H46A H -0.2748 0.2050 0.4973 0.088 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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
S2 Cd S1 100.63(4) . . ?
S2 Cd S3 97.12(4) . . ?
S1 Cd S3 101.74(4) . . ?
S2 Cd Te 124.42(3) . . ?
S1 Cd Te 106.49(3) . . ?
S3 Cd Te 122.55(4) . . ?
C41 Te Cd 100.67(15) . . ?
C11 S1 Cd 96.83(16) . . ?
C21 S2 Cd 98.34(16) . . ?
C31 S3 Cd 94.28(16) . . ?
H1 B N11 107.2(19) . . ?
H1 B N31 104(2) . . ?
N11 B N31 113.0(4) . . ?
H1 B N21 106.5(19) . . ?
N11 B N21 112.3(5) . . ?
N31 B N21 113.1(5) . . ?
C11 N11 C12 106.6(4) . . ?
C11 N11 B 134.3(5) . . ?
C12 N11 B 118.9(5) . . ?
C11 N12 C13 108.0(4) . . ?
C11 N12 C14 128.3(4) . . ?
C13 N12 C14 123.6(5) . . ?
C21 N21 C22 107.0(4) . . ?
C21 N21 B 133.6(4) . . ?
C22 N21 B 119.1(4) . . ?
C21 N22 C23 107.1(4) . . ?
C21 N22 C24 128.4(4) . . ?
C23 N22 C24 124.4(4) . . ?
C31 N31 C32 107.0(5) . . ?
C31 N31 B 133.9(4) . . ?
C32 N31 B 118.9(5) . . ?
C31 N32 C33 107.0(5) . . ?
C31 N32 C34 127.7(5) . . ?
C33 N32 C34 125.3(5) . . ?
N12 C11 N11 108.8(4) . . ?
N12 C11 S1 126.1(4) . . ?
N11 C11 S1 125.0(4) . . ?
C13 C12 N11 109.5(5) . . ?
C12 C13 N12 107.1(5) . . ?
N12 C14 C17 108.5(4) . . ?
N12 C14 C15 108.4(5) . . ?
C17 C14 C15 110.6(5) . . ?
N12 C14 C16 109.5(5) . . ?
C17 C14 C16 111.5(5) . . ?
C15 C14 C16 108.3(5) . . ?
N21 C21 N22 108.4(4) . . ?
N21 C21 S2 126.3(4) . . ?
N22 C21 S2 125.3(4) . . ?
C23 C22 N21 109.8(5) . . ?
C22 C23 N22 107.8(4) . . ?
C26 C24 C27 109.6(5) . . ?
C26 C24 N22 108.7(4) . . ?
C27 C24 N22 110.0(5) . . ?
C26 C24 C25 108.5(5) . . ?
C27 C24 C25 111.4(5) . . ?
N22 C24 C25 108.6(4) . . ?
N32 C31 N31 108.5(5) . . ?
N32 C31 S3 125.9(5) . . ?
N31 C31 S3 125.6(4) . . ?
C33 C32 N31 109.4(6) . . ?
C32 C33 N32 108.1(5) . . ?
N32 C34 C37 109.5(4) . . ?
N32 C34 C36 109.3(5) . . ?
C37 C34 C36 108.4(5) . . ?
N32 C34 C35 110.6(4) . . ?
C37 C34 C35 111.1(5) . . ?
C36 C34 C35 107.8(5) . . ?
C42 C41 C46 116.4(6) . . ?
C42 C41 Te 124.1(5) . . ?
C46 C41 Te 119.4(4) . . ?
C41 C42 C43 123.1(6) . . ?
C44 C43 C42 120.4(7) . . ?
C43 C44 C45 118.7(7) . . ?
C46 C45 C44 120.4(7) . . ?
C45 C46 C41 121.0(6) . . ?
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
Cd S2 2.5520(13) . ?
Cd S1 2.5687(14) . ?
Cd S3 2.5727(13) . ?
Cd Te 2.7097(5) . ?
Te C41 2.088(6) . ?
S1 C11 1.725(5) . ?
S2 C21 1.740(5) . ?
S3 C31 1.730(5) . ?
B H1 1.14(4) . ?
B N11 1.540(7) . ?
B N31 1.545(8) . ?
B N21 1.562(7) . ?
N11 C11 1.358(6) . ?
N11 C12 1.371(7) . ?
N12 C11 1.346(6) . ?
N12 C13 1.378(6) . ?
N12 C14 1.505(6) . ?
N21 C21 1.343(6) . ?
N21 C22 1.370(6) . ?
N22 C21 1.362(6) . ?
N22 C23 1.381(6) . ?
N22 C24 1.524(6) . ?
N31 C31 1.351(7) . ?
N31 C32 1.364(6) . ?
N32 C31 1.352(6) . ?
N32 C33 1.379(7) . ?
N32 C34 1.499(7) . ?
C12 C13 1.336(7) . ?
C14 C17 1.510(8) . ?
C14 C15 1.526(8) . ?
C14 C16 1.542(8) . ?
C22 C23 1.307(7) . ?
C24 C26 1.508(7) . ?
C24 C27 1.509(8) . ?
C24 C25 1.532(8) . ?
C32 C33 1.313(8) . ?
C34 C37 1.521(7) . ?
C34 C36 1.519(7) . ?
C34 C35 1.542(8) . ?
C41 C42 1.342(7) . ?
C41 C46 1.393(8) . ?
C42 C43 1.390(9) . ?
C43 C44 1.330(9) . ?
C44 C45 1.387(9) . ?
C45 C46 1.377(9) . ?
