#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:12:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179780 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/76/7007632.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_7007632
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 Se'
_chemical_formula_weight         745.99
_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                 113.7170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4001(6)
_cell_length_b                   32.699(2)
_cell_length_c                   10.6389(7)
_cell_measurement_reflns_used    4984
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      26.442
_cell_measurement_theta_min      2.473
_cell_volume                     3312.4(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      243(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23017
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.974
_exptl_absorpt_correction_T_max  0.8271
_exptl_absorpt_correction_T_min  0.5889
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.00009(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         7646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0203P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                4284
_reflns_number_total             7646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607916d.txt
_cod_data_source_block           cdses10
_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               7007632
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 0.63867(3) 0.373685(8) 0.91979(3) 0.04096(10) Uani 1 1 d . . .
Se Se 0.48709(4) 0.349479(14) 1.04442(4) 0.05756(14) Uani 1 1 d . . .
S1 S 0.53547(9) 0.41023(3) 0.68582(10) 0.0459(3) Uani 1 1 d . . .
S2 S 0.80694(9) 0.32632(3) 0.86815(10) 0.0410(2) Uani 1 1 d . . .
S3 S 0.81123(9) 0.42719(3) 1.07319(10) 0.0447(3) Uani 1 1 d . . .
B B 0.8946(5) 0.42241(14) 0.7895(5) 0.0453(12) Uani 1 1 d . . .
H1 H 0.967(3) 0.4396(8) 0.743(3) 0.032(8) Uiso 1 1 d . . .
N11 N 0.7803(3) 0.45484(9) 0.7785(3) 0.0465(8) Uani 1 1 d . . .
N12 N 0.5952(3) 0.49114(9) 0.7591(3) 0.0479(8) Uani 1 1 d . . .
N21 N 0.8326(3) 0.38499(9) 0.6935(3) 0.0429(8) Uani 1 1 d . . .
N22 N 0.7304(3) 0.32879(9) 0.5875(3) 0.0426(8) Uani 1 1 d . . .
N31 N 0.9824(3) 0.40980(9) 0.9406(3) 0.0426(8) Uani 1 1 d . . .
N32 N 1.0709(3) 0.39027(9) 1.1564(3) 0.0424(8) Uani 1 1 d . . .
C11 C 0.6391(4) 0.45304(11) 0.7422(3) 0.0406(9) Uani 1 1 d . . .
C12 C 0.8223(4) 0.49447(12) 0.8185(4) 0.0580(12) Uani 1 1 d . . .
H12A H 0.9150 0.5042 0.8499 0.070 Uiso 1 1 calc R . .
C13 C 0.7105(5) 0.51668(12) 0.8055(4) 0.0571(12) Uani 1 1 d . . .
H13A H 0.7101 0.5447 0.8245 0.069 Uiso 1 1 calc R . .
C14 C 0.4459(4) 0.50460(12) 0.7272(4) 0.0519(11) Uani 1 1 d . . .
C15 C 0.3849(5) 0.47940(13) 0.8121(4) 0.0774(14) Uani 1 1 d . . .
H15A H 0.4396 0.4843 0.9091 0.116 Uiso 1 1 calc R . .
H15B H 0.3884 0.4506 0.7923 0.116 Uiso 1 1 calc R . .
H15C H 0.2882 0.4875 0.7886 0.116 Uiso 1 1 calc R . .
C16 C 0.4481(5) 0.54979(12) 0.7654(4) 0.0739(14) Uani 1 1 d . . .
H16A H 0.4895 0.5657 0.7143 0.111 Uiso 1 1 calc R . .
H16B H 0.5033 0.5532 0.8630 0.111 Uiso 1 1 calc R . .
H16C H 0.3529 0.5591 0.7430 0.111 Uiso 1 1 calc R . .
C17 C 0.3577(4) 0.49946(12) 0.5739(4) 0.0598(11) Uani 1 1 d . . .
H17A H 0.3971 0.5160 0.5224 0.090 Uiso 1 1 calc R . .
H17B H 0.2621 0.5082 0.5529 0.090 Uiso 1 1 calc R . .
H17C H 0.3579 0.4709 0.5488 0.090 Uiso 1 1 calc R . .
C21 C 0.7882(3) 0.34732(11) 0.7128(4) 0.0391(9) Uani 1 1 d . . .
C22 C 0.8006(4) 0.38904(13) 0.5562(4) 0.0552(11) Uani 1 1 d . . .
H22A H 0.8206 0.4121 0.5146 0.066 Uiso 1 1 calc R . .
C23 C 0.7370(4) 0.35547(14) 0.4906(4) 0.0574(11) Uani 1 1 d . . .
H23A H 0.7029 0.3508 0.3955 0.069 Uiso 1 1 calc R . .
C24 C 0.6585(4) 0.28765(12) 0.5541(4) 0.0490(10) Uani 1 1 d . . .
C25 C 0.7643(4) 0.25414(12) 0.6258(4) 0.0663(13) Uani 1 1 d . . .
H25A H 0.8428 0.2559 0.5988 0.100 Uiso 1 1 calc R . .
H25B H 0.7195 0.2276 0.5998 0.100 Uiso 1 1 calc R . .
H25C H 0.7979 0.2575 0.7244 0.100 Uiso 1 1 calc R . .
C26 C 0.5355(4) 0.28715(13) 0.5985(4) 0.0633(12) Uani 1 1 d . . .
H26A H 0.4715 0.3093 0.5537 0.095 Uiso 1 1 calc R . .
H26B H 0.5708 0.2905 0.6973 0.095 Uiso 1 1 calc R . .
H26C H 0.4862 0.2613 0.5727 0.095 Uiso 1 1 calc R . .
C27 C 0.6006(5) 0.28084(14) 0.3995(4) 0.0856(15) Uani 1 1 d . . .
H27A H 0.5352 0.3026 0.3532 0.128 Uiso 1 1 calc R . .
H27B H 0.5524 0.2547 0.3773 0.128 Uiso 1 1 calc R . .
H27C H 0.6772 0.2809 0.3696 0.128 Uiso 1 1 calc R . .
C31 C 0.9585(3) 0.40826(10) 1.0558(4) 0.0377(9) Uani 1 1 d . . .
C32 C 1.1137(4) 0.39199(12) 0.9705(5) 0.0508(11) Uani 1 1 d . . .
H32A H 1.1572 0.3888 0.9089 0.061 Uiso 1 1 calc R . .
C33 C 1.1660(4) 0.38037(11) 1.1005(5) 0.0504(11) Uani 1 1 d . . .
H33A H 1.2533 0.3675 1.1471 0.061 Uiso 1 1 calc R . .
C34 C 1.0874(4) 0.37938(13) 1.2997(4) 0.0582(12) Uani 1 1 d . . .
C35 C 1.2343(4) 0.36055(14) 1.3756(4) 0.0868(16) Uani 1 1 d . . .
H35A H 1.2402 0.3350 1.3317 0.130 Uiso 1 1 calc R . .
H35B H 1.2501 0.3554 1.4705 0.130 Uiso 1 1 calc R . .
H35C H 1.3049 0.3794 1.3725 0.130 Uiso 1 1 calc R . .
C36 C 1.0773(4) 0.41771(14) 1.3770(4) 0.0742(14) Uani 1 1 d . . .
H36A H 1.0815 0.4101 1.4667 0.111 Uiso 1 1 calc R . .
H36B H 0.9892 0.4316 1.3256 0.111 Uiso 1 1 calc R . .
H36C H 1.1549 0.4359 1.3880 0.111 Uiso 1 1 calc R . .
C37 C 0.9773(4) 0.34750(13) 1.2897(4) 0.0690(13) Uani 1 1 d . . .
H37A H 0.9904 0.3235 1.2426 0.103 Uiso 1 1 calc R . .
H37B H 0.8844 0.3587 1.2389 0.103 Uiso 1 1 calc R . .
H37C H 0.9870 0.3400 1.3813 0.103 Uiso 1 1 calc R . .
C41 C 0.3456(3) 0.31788(12) 0.9077(4) 0.0462(10) Uani 1 1 d . . .
C42 C 0.3251(4) 0.31734(15) 0.7734(5) 0.0764(15) Uani 1 1 d . . .
H42A H 0.3793 0.3348 0.7440 0.092 Uiso 1 1 calc R . .
C43 C 0.2269(5) 0.29188(18) 0.6774(5) 0.104(2) Uani 1 1 d . . .
H43A H 0.2183 0.2915 0.5860 0.125 Uiso 1 1 calc R . .
C44 C 0.1446(5) 0.26784(18) 0.7162(6) 0.0975(18) Uani 1 1 d . . .
H44A H 0.0785 0.2504 0.6522 0.117 Uiso 1 1 calc R . .
C45 C 0.1573(5) 0.26884(15) 0.8477(6) 0.0833(16) Uani 1 1 d . . .
H45A H 0.0965 0.2531 0.8740 0.100 Uiso 1 1 calc R . .
C46 C 0.2589(4) 0.29278(13) 0.9436(5) 0.0630(12) Uani 1 1 d . . .
H46A H 0.2695 0.2920 1.0355 0.076 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'
Se Se -0.0929 2.2259 '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'
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 Se 122.78(3) . . ?
S2 Cd S3 100.69(3) . . ?
Se Cd S3 107.47(3) . . ?
S2 Cd S1 97.39(3) . . ?
Se Cd S1 122.71(3) . . ?
S3 Cd S1 102.20(3) . . ?
C41 Se Cd 102.68(12) . . ?
C11 S1 Cd 94.68(12) . . ?
C21 S2 Cd 98.10(12) . . ?
C31 S3 Cd 96.37(12) . . ?
N31 B N11 111.8(3) . . ?
N31 B N21 112.7(3) . . ?
N11 B N21 112.5(3) . . ?
C11 N11 C12 107.4(3) . . ?
C11 N11 B 133.9(3) . . ?
C12 N11 B 118.5(3) . . ?
C11 N12 C13 108.2(3) . . ?
C11 N12 C14 127.1(3) . . ?
C13 N12 C14 124.7(3) . . ?
C21 N21 C22 107.3(3) . . ?
C21 N21 B 133.5(3) . . ?
C22 N21 B 118.9(3) . . ?
C21 N22 C23 108.4(3) . . ?
C21 N22 C24 127.4(3) . . ?
C23 N22 C24 124.0(3) . . ?
C31 N31 C32 107.4(3) . . ?
C31 N31 B 134.9(3) . . ?
C32 N31 B 117.4(3) . . ?
C31 N32 C33 107.5(3) . . ?
C31 N32 C34 127.6(3) . . ?
C33 N32 C34 124.8(3) . . ?
N11 C11 N12 107.6(3) . . ?
N11 C11 S1 125.9(3) . . ?
N12 C11 S1 126.4(3) . . ?
C13 C12 N11 109.0(4) . . ?
C12 C13 N12 107.7(3) . . ?
C17 C14 N12 109.2(3) . . ?
C17 C14 C15 110.9(4) . . ?
N12 C14 C15 109.9(3) . . ?
C17 C14 C16 109.2(3) . . ?
N12 C14 C16 108.4(3) . . ?
C15 C14 C16 109.1(3) . . ?
N21 C21 N22 107.3(3) . . ?
N21 C21 S2 126.2(3) . . ?
N22 C21 S2 126.5(3) . . ?
C23 C22 N21 109.7(4) . . ?
C22 C23 N22 107.2(4) . . ?
C25 C24 N22 109.5(3) . . ?
C25 C24 C27 109.1(3) . . ?
N22 C24 C27 109.1(3) . . ?
C25 C24 C26 111.3(3) . . ?
N22 C24 C26 109.4(3) . . ?
C27 C24 C26 108.3(3) . . ?
N31 C31 N32 108.5(3) . . ?
N31 C31 S3 125.4(3) . . ?
N32 C31 S3 126.0(3) . . ?
C33 C32 N31 108.1(4) . . ?
C32 C33 N32 108.6(3) . . ?
N32 C34 C37 108.4(3) . . ?
N32 C34 C36 110.3(3) . . ?
C37 C34 C36 112.8(4) . . ?
N32 C34 C35 108.1(3) . . ?
C37 C34 C35 108.8(3) . . ?
C36 C34 C35 108.3(3) . . ?
C42 C41 C46 116.1(4) . . ?
C42 C41 Se 123.9(3) . . ?
C46 C41 Se 120.0(3) . . ?
C41 C42 C43 122.5(4) . . ?
C44 C43 C42 119.6(5) . . ?
C43 C44 C45 119.7(5) . . ?
C44 C45 C46 120.4(5) . . ?
C45 C46 C41 121.6(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
Cd S2 2.5568(9) . ?
Cd Se 2.5595(5) . ?
Cd S3 2.5669(10) . ?
Cd S1 2.5743(10) . ?
Se C41 1.904(4) . ?
S1 C11 1.721(4) . ?
S2 C21 1.726(4) . ?
S3 C31 1.730(3) . ?
B N31 1.552(5) . ?
B N11 1.562(5) . ?
B N21 1.558(5) . ?
N11 C11 1.362(4) . ?
N11 C12 1.379(4) . ?
N12 C11 1.363(4) . ?
N12 C13 1.379(4) . ?
N12 C14 1.516(4) . ?
N21 C21 1.360(4) . ?
N21 C22 1.367(4) . ?
N22 C21 1.365(4) . ?
N22 C23 1.373(5) . ?
N22 C24 1.510(4) . ?
N31 C31 1.346(4) . ?
N31 C32 1.399(4) . ?
N32 C31 1.360(4) . ?
N32 C33 1.382(4) . ?
N32 C34 1.507(5) . ?
C12 C13 1.331(5) . ?
C14 C17 1.525(5) . ?
C14 C15 1.536(5) . ?
C14 C16 1.530(5) . ?
C22 C23 1.326(5) . ?
C24 C25 1.522(5) . ?
C24 C27 1.523(5) . ?
C24 C26 1.532(5) . ?
C32 C33 1.322(5) . ?
C34 C37 1.520(5) . ?
C34 C36 1.526(6) . ?
C34 C35 1.540(5) . ?
C41 C42 1.357(5) . ?
C41 C46 1.382(5) . ?
C42 C43 1.393(6) . ?
C43 C44 1.344(6) . ?
C44 C45 1.352(6) . ?
C45 C46 1.380(6) . ?
