#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:50:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179818 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/14/7011443.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_7011443
loop_
_publ_author_name
'White, Jennifer L.'
'Tanski, Joseph M.'
'Rabinovich, Daniel'
_publ_section_title
;
 Bulky tris(mercaptoimidazolyl)borates: synthesis and molecular
 structures of the Group 12 metal complexes [TmtBu]MBr (M = Zn, Cd, Hg)
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2987
_journal_paper_doi               10.1039/b111558h
_journal_year                    2002
_chemical_formula_sum            'C23 H37 B Br Cd N7 S3'
_chemical_formula_weight         710.90
_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                 110.7690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8222(7)
_cell_length_b                   32.991(2)
_cell_length_c                   10.4059(7)
_cell_measurement_temperature    243(2)
_cell_volume                     3152.9(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 0.906
_diffrn_measured_fraction_theta_max 0.906
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20883
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    2.183
_exptl_absorpt_correction_T_max  0.4205
_exptl_absorpt_correction_T_min  0.2309
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.95
_exptl_crystal_size_mid          0.72
_exptl_crystal_size_min          0.48
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         7056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.188
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                6290
_reflns_number_total             7056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111558h.txt
_cod_data_source_block           dancds10
_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_sg_symbol_H-M      P21/c
_cod_database_code               7011443
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 0.34091(2) 0.126761(6) 0.57494(2) 0.03369(11) Uani 1 1 d . . .
Br Br 0.47502(4) 0.161691(12) 0.43779(4) 0.05384(14) Uani 1 1 d . . .
B B 0.0904(4) 0.07499(10) 0.7199(3) 0.0357(7) Uani 1 1 d . . .
H111 H 0.013(4) 0.0604(11) 0.763(4) 0.039(9) Uiso 1 1 d . . .
S1 S 0.16237(8) 0.17210(2) 0.63351(7) 0.03274(17) Uani 1 1 d . . .
S2 S 0.16921(8) 0.07383(2) 0.42181(7) 0.03628(18) Uani 1 1 d . . .
S3 S 0.46169(8) 0.09027(2) 0.80154(8) 0.03814(19) Uani 1 1 d . . .
N11 N 0.1512(3) 0.11240(8) 0.8140(3) 0.0355(5) Uani 1 1 d . . .
N12 N 0.2496(3) 0.16908(8) 0.9160(2) 0.0362(5) Uani 1 1 d . . .
N21 N -0.0065(3) 0.08826(7) 0.5709(3) 0.0329(5) Uani 1 1 d . . .
N22 N -0.0983(3) 0.11085(8) 0.3592(3) 0.0363(5) Uani 1 1 d . . .
N31 N 0.2119(3) 0.04437(7) 0.7221(3) 0.0356(5) Uani 1 1 d . . .
N32 N 0.4077(3) 0.00951(7) 0.7371(2) 0.0351(5) Uani 1 1 d . . .
C11 C 0.1883(3) 0.15036(9) 0.7919(3) 0.0318(6) Uani 1 1 d . . .
C12 C 0.1900(4) 0.10732(11) 0.9548(3) 0.0460(8) Uani 1 1 d . . .
H12A H 0.1763 0.0837 0.9990 0.055 Uiso 1 1 calc R . .
C13 C 0.2501(4) 0.14173(10) 1.0168(3) 0.0447(7) Uani 1 1 d . . .
H13A H 0.2863 0.1465 1.1120 0.054 Uiso 1 1 calc R . .
C14 C 0.3137(4) 0.21106(9) 0.9443(3) 0.0394(7) Uani 1 1 d . . .
C15 C 0.3714(6) 0.21866(14) 1.0984(4) 0.0639(11) Uani 1 1 d . . .
H15A H 0.4477 0.1993 1.1431 0.096 Uiso 1 1 calc R . .
H15B H 0.2929 0.2157 1.1337 0.096 Uiso 1 1 calc R . .
H15C H 0.4105 0.2459 1.1166 0.096 Uiso 1 1 calc R . .
C16 C 0.1945(4) 0.24230(10) 0.8762(4) 0.0497(8) Uani 1 1 d . . .
H16A H 0.1162 0.2393 0.9117 0.075 Uiso 1 1 calc R . .
H16B H 0.1571 0.2380 0.7775 0.075 Uiso 1 1 calc R . .
H16C H 0.2350 0.2694 0.8962 0.075 Uiso 1 1 calc R . .
C17 C 0.4408(4) 0.21407(11) 0.8920(4) 0.0455(7) Uani 1 1 d . . .
H17A H 0.5136 0.1938 0.9375 0.068 Uiso 1 1 calc R . .
H17B H 0.4839 0.2409 0.9117 0.068 Uiso 1 1 calc R . .
H17C H 0.4055 0.2094 0.7935 0.068 Uiso 1 1 calc R . .
C21 C 0.0186(3) 0.09166(9) 0.4523(3) 0.0316(6) Uani 1 1 d . . .
C22 C -0.1406(3) 0.10558(10) 0.5526(4) 0.0412(7) Uani 1 1 d . . .
H22A H -0.1850 0.1072 0.6189 0.049 Uiso 1 1 calc R . .
C23 C -0.1958(4) 0.11969(10) 0.4237(4) 0.0441(7) Uani 1 1 d . . .
H23A H -0.2852 0.1332 0.3840 0.053 Uiso 1 1 calc R . .
C24 C -0.1140(4) 0.12554(11) 0.2175(4) 0.0480(8) Uani 1 1 d . . .
C25 C 0.0034(5) 0.15775(13) 0.2310(4) 0.0591(10) Uani 1 1 d . . .
H25A H 0.0990 0.1456 0.2716 0.089 Uiso 1 1 calc R . .
H25B H -0.0067 0.1797 0.2891 0.089 Uiso 1 1 calc R . .
H25C H -0.0082 0.1683 0.1407 0.089 Uiso 1 1 calc R . .
C26 C -0.2640(5) 0.14544(18) 0.1527(5) 0.0773(14) Uani 1 1 d . . .
H26A H -0.3394 0.1255 0.1433 0.116 Uiso 1 1 calc R . .
H26B H -0.2743 0.1561 0.0628 0.116 Uiso 1 1 calc R . .
H26C H -0.2733 0.1674 0.2111 0.116 Uiso 1 1 calc R . .
C27 C -0.1045(5) 0.09019(14) 0.1276(4) 0.0610(10) Uani 1 1 d . . .
H27A H -0.0100 0.0773 0.1672 0.092 Uiso 1 1 calc R . .
H27B H -0.1170 0.1000 0.0362 0.092 Uiso 1 1 calc R . .
H27C H -0.1803 0.0707 0.1219 0.092 Uiso 1 1 calc R . .
C31 C 0.3562(3) 0.04697(8) 0.7526(3) 0.0321(6) Uani 1 1 d . . .
C32 C 0.1706(4) 0.00447(9) 0.6858(4) 0.0433(7) Uani 1 1 d . . .
H32A H 0.0755 -0.0059 0.6601 0.052 Uiso 1 1 calc R . .
C33 C 0.2896(4) -0.01671(9) 0.6938(4) 0.0439(7) Uani 1 1 d . . .
H33A H 0.2926 -0.0444 0.6737 0.053 Uiso 1 1 calc R . .
C34 C 0.5630(4) -0.00345(9) 0.7678(3) 0.0375(6) Uani 1 1 d . . .
C35 C 0.6480(4) 0.00274(13) 0.9221(3) 0.0517(9) Uani 1 1 d . . .
H35A H 0.6489 0.0313 0.9443 0.077 Uiso 1 1 calc R . .
H35B H 0.7472 -0.0067 0.9443 0.077 Uiso 1 1 calc R . .
H35C H 0.6016 -0.0125 0.9750 0.077 Uiso 1 1 calc R . .
C36 C 0.6314(5) 0.02055(13) 0.6814(4) 0.0562(9) Uani 1 1 d . . .
H36A H 0.5757 0.0163 0.5847 0.084 Uiso 1 1 calc R . .
H36B H 0.7307 0.0115 0.7015 0.084 Uiso 1 1 calc R . .
H36C H 0.6312 0.0492 0.7029 0.084 Uiso 1 1 calc R . .
C37 C 0.5662(5) -0.04828(11) 0.7353(4) 0.0507(8) Uani 1 1 d . . .
H37A H 0.5131 -0.0527 0.6382 0.076 Uiso 1 1 calc R . .
H37B H 0.5213 -0.0637 0.7889 0.076 Uiso 1 1 calc R . .
H37C H 0.6664 -0.0570 0.7580 0.076 Uiso 1 1 calc R . .
C2S C -0.1954(7) 0.2227(2) 0.6398(9) 0.113(3) Uani 1 1 d . . .
H2SA H -0.2004 0.2518 0.6506 0.169 Uiso 1 1 calc R . .
H2SB H -0.2813 0.2137 0.5650 0.169 Uiso 1 1 calc R . .
H2SC H -0.1090 0.2161 0.6194 0.169 Uiso 1 1 calc R . .
C1S C -0.1888(9) 0.2026(5) 0.7673(12) 0.176(6) Uani 1 1 d . . .
N1S N -0.1857(16) 0.1870(8) 0.8583(13) 0.351(13) Uani 1 1 d . . .
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'
Br Br -0.2901 2.4595 '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
S3 Cd Br 125.01(2) . . ?
S3 Cd S1 101.05(3) . . ?
Br Cd S1 114.10(2) . . ?
S3 Cd S2 104.07(3) . . ?
Br Cd S2 108.62(2) . . ?
S1 Cd S2 101.13(2) . . ?
N11 B N31 112.6(3) . . ?
N11 B N21 111.3(2) . . ?
N31 B N21 112.9(2) . . ?
C11 S1 Cd 95.94(10) . . ?
C21 S2 Cd 94.12(9) . . ?
C31 S3 Cd 94.84(9) . . ?
C11 N11 C12 107.7(3) . . ?
C11 N11 B 134.1(2) . . ?
C12 N11 B 118.0(3) . . ?
C11 N12 C13 107.7(3) . . ?
C11 N12 C14 127.9(2) . . ?
C13 N12 C14 124.3(3) . . ?
C21 N21 C22 108.2(3) . . ?
C21 N21 B 133.3(2) . . ?
C22 N21 B 117.8(3) . . ?
C21 N22 C23 107.9(3) . . ?
C21 N22 C24 127.6(3) . . ?
C23 N22 C24 124.0(3) . . ?
C31 N31 C32 107.9(3) . . ?
C31 N31 B 134.6(2) . . ?
C32 N31 B 117.5(3) . . ?
C31 N32 C33 107.5(3) . . ?
C31 N32 C34 128.4(3) . . ?
C33 N32 C34 124.0(3) . . ?
N11 C11 N12 108.3(2) . . ?
N11 C11 S1 126.2(2) . . ?
N12 C11 S1 125.5(2) . . ?
C13 C12 N11 108.4(3) . . ?
C12 C13 N12 107.9(3) . . ?
N12 C14 C15 109.4(3) . . ?
N12 C14 C16 109.3(3) . . ?
C15 C14 C16 108.4(3) . . ?
N12 C14 C17 109.1(3) . . ?
C15 C14 C17 108.5(3) . . ?
C16 C14 C17 112.2(3) . . ?
N21 C21 N22 107.9(2) . . ?
N21 C21 S2 126.1(2) . . ?
N22 C21 S2 126.0(2) . . ?
C23 C22 N21 108.0(3) . . ?
C22 C23 N22 108.0(3) . . ?
N22 C24 C27 110.4(3) . . ?
N22 C24 C26 108.4(3) . . ?
C27 C24 C26 108.5(4) . . ?
N22 C24 C25 108.7(3) . . ?
C27 C24 C25 112.3(4) . . ?
C26 C24 C25 108.5(4) . . ?
N31 C31 N32 108.6(2) . . ?
N31 C31 S3 126.5(2) . . ?
N32 C31 S3 124.9(2) . . ?
C33 C32 N31 108.3(3) . . ?
C32 C33 N32 107.8(3) . . ?
N32 C34 C37 109.2(3) . . ?
N32 C34 C36 110.7(3) . . ?
C37 C34 C36 109.0(3) . . ?
N32 C34 C35 108.5(2) . . ?
C37 C34 C35 108.4(3) . . ?
C36 C34 C35 111.0(3) . . ?
N1S C1S C2S 178(2) . . ?
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 S3 2.5363(8) . ?
Cd Br 2.5364(4) . ?
Cd S1 2.5380(8) . ?
Cd S2 2.5548(8) . ?
B N11 1.557(4) . ?
B N31 1.557(4) . ?
B N21 1.566(4) . ?
S1 C11 1.732(3) . ?
S2 C21 1.723(3) . ?
S3 C31 1.732(3) . ?
N11 C11 1.347(4) . ?
N11 C12 1.387(4) . ?
N12 C11 1.364(4) . ?
N12 C13 1.382(4) . ?
N12 C14 1.506(4) . ?
N21 C21 1.347(4) . ?
N21 C22 1.385(4) . ?
N22 C21 1.367(4) . ?
N22 C23 1.381(4) . ?
N22 C24 1.508(5) . ?
N31 C31 1.341(4) . ?
N31 C32 1.390(4) . ?
N32 C31 1.366(4) . ?
N32 C33 1.388(4) . ?
N32 C34 1.505(4) . ?
C12 C13 1.336(5) . ?
C14 C15 1.520(4) . ?
C14 C16 1.532(5) . ?
C14 C17 1.533(5) . ?
C22 C23 1.339(5) . ?
C24 C27 1.519(6) . ?
C24 C26 1.534(6) . ?
C24 C25 1.537(5) . ?
C32 C33 1.338(5) . ?
C34 C37 1.520(5) . ?
C34 C36 1.521(5) . ?
C34 C35 1.538(4) . ?
C2S C1S 1.465(14) . ?
C1S N1S 1.068(17) . ?
