#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:50:54 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179818 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/14/7011444.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_7011444
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            'C27 H40 B Br Hg N6 S3'
_chemical_formula_weight         836.14
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 96.7900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.7024(10)
_cell_length_b                   10.8838(6)
_cell_length_c                   35.013(2)
_cell_measurement_temperature    243(2)
_cell_volume                     6698.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.930
_diffrn_measured_fraction_theta_max 0.930
_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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            22430
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    6.002
_exptl_absorpt_correction_T_max  0.7147
_exptl_absorpt_correction_T_min  0.3798
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.00021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                5353
_reflns_number_total             7692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111558h.txt
_cod_data_source_block           zibas10
_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      C2/c
_cod_database_code               7011444
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Hg Hg 0.417941(12) 0.833811(18) 0.137624(6) 0.04120(9) Uani 1 1 d . . .
Br Br 0.53989(4) 0.95752(6) 0.142328(19) 0.0690(2) Uani 1 1 d . . .
B B 0.2362(3) 0.6432(5) 0.11848(16) 0.0319(13) Uani 1 1 d . . .
S1 S 0.29034(8) 0.95021(12) 0.13302(4) 0.0426(3) Uani 1 1 d . . .
S2 S 0.39673(7) 0.66746(12) 0.18590(4) 0.0392(3) Uani 1 1 d . . .
S3 S 0.39959(8) 0.70002(11) 0.07547(4) 0.0361(3) Uani 1 1 d . . .
N11 N 0.2283(2) 0.7538(3) 0.09010(11) 0.0290(9) Uani 1 1 d . . .
N12 N 0.2297(2) 0.9244(3) 0.05635(11) 0.0343(10) Uani 1 1 d . . .
N21 N 0.2426(2) 0.6817(3) 0.16188(11) 0.0344(9) Uani 1 1 d . . .
N22 N 0.2740(3) 0.7410(4) 0.22163(12) 0.0454(11) Uani 1 1 d . . .
N31 N 0.3009(2) 0.5533(3) 0.10983(11) 0.0301(9) Uani 1 1 d . . .
N32 N 0.4068(2) 0.4588(3) 0.10014(11) 0.0345(10) Uani 1 1 d . . .
C1S C 0.5000 0.3971(9) 0.2500 0.068(3) Uani 1 2 d S . .
H1SA H 0.5000 0.4834 0.2500 0.082 Uiso 1 2 calc SR . .
C2S C 0.4647(5) 0.3373(7) 0.2192(2) 0.081(2) Uani 1 1 d . . .
H2SA H 0.4397 0.3816 0.1984 0.098 Uiso 1 1 calc R . .
C3S C 0.4655(5) 0.2121(8) 0.2185(3) 0.088(2) Uani 1 1 d . . .
H3SA H 0.4428 0.1697 0.1967 0.106 Uiso 1 1 calc R . .
C4S C 0.5000 0.1473(9) 0.2500 0.100(5) Uani 1 2 d S . .
H4SA H 0.5000 0.0609 0.2500 0.121 Uiso 1 2 calc SR . .
C5S C -0.0160(3) 0.5845(5) -0.02934(17) 0.0522(15) Uani 1 1 d . . .
H5SA H -0.0270 0.6415 -0.0494 0.063 Uiso 1 1 calc R . .
C6S C 0.0177(4) 0.6226(5) 0.00591(19) 0.0560(16) Uani 1 1 d . . .
H6SA H 0.0299 0.7060 0.0101 0.067 Uiso 1 1 calc R . .
C7S C 0.0339(3) 0.5384(6) 0.03529(17) 0.0559(16) Uani 1 1 d . . .
H7SA H 0.0571 0.5647 0.0594 0.067 Uiso 1 1 calc R . .
C11 C 0.2486(3) 0.8733(4) 0.09185(14) 0.0346(11) Uani 1 1 d . . .
C12 C 0.1968(3) 0.7309(5) 0.05301(14) 0.0350(12) Uani 1 1 d . . .
H12A H 0.1773 0.6547 0.0439 0.042 Uiso 1 1 calc R . .
C13 C 0.1978(3) 0.8336(5) 0.03173(15) 0.0389(12) Uani 1 1 d . . .
H13A H 0.1805 0.8422 0.0054 0.047 Uiso 1 1 calc R . .
C14 C 0.2453(3) 1.0537(4) 0.04345(16) 0.0419(13) Uani 1 1 d . . .
C15 C 0.2034(3) 1.1453(5) 0.06603(19) 0.0558(16) Uani 1 1 d . . .
H15A H 0.2227 1.1403 0.0931 0.084 Uiso 1 1 calc R . .
H15B H 0.1494 1.1266 0.0627 0.084 Uiso 1 1 calc R . .
H15C H 0.2113 1.2277 0.0567 0.084 Uiso 1 1 calc R . .
C16 C 0.3308(3) 1.0748(5) 0.04739(18) 0.0577(16) Uani 1 1 d . . .
H16A H 0.3514 1.0681 0.0742 0.087 Uiso 1 1 calc R . .
H16B H 0.3411 1.1562 0.0380 0.087 Uiso 1 1 calc R . .
H16C H 0.3543 1.0136 0.0325 0.087 Uiso 1 1 calc R . .
C17 C 0.2140(4) 1.0647(5) 0.00095(17) 0.0631(18) Uani 1 1 d . . .
H17A H 0.2402 1.0071 -0.0140 0.095 Uiso 1 1 calc R . .
H17B H 0.2220 1.1477 -0.0079 0.095 Uiso 1 1 calc R . .
H17C H 0.1600 1.0464 -0.0022 0.095 Uiso 1 1 calc R . .
C21 C 0.3019(3) 0.6989(4) 0.18963(14) 0.0351(12) Uani 1 1 d . . .
C22 C 0.1769(3) 0.7107(5) 0.17711(15) 0.0441(13) Uani 1 1 d . . .
H22A H 0.1274 0.7051 0.1641 0.053 Uiso 1 1 calc R . .
C23 C 0.1947(3) 0.7482(6) 0.21356(16) 0.0536(15) Uani 1 1 d . . .
H23A H 0.1605 0.7744 0.2305 0.064 Uiso 1 1 calc R . .
C24 C 0.3179(4) 0.7824(7) 0.25950(17) 0.0616(17) Uani 1 1 d . . .
C25 C 0.3616(5) 0.6751(7) 0.2791(2) 0.089(3) Uani 1 1 d . . .
H25A H 0.3262 0.6108 0.2842 0.134 Uiso 1 1 calc R . .
H25B H 0.3894 0.7026 0.3031 0.134 Uiso 1 1 calc R . .
H25C H 0.3971 0.6434 0.2624 0.134 Uiso 1 1 calc R . .
C26 C 0.2625(5) 0.8334(9) 0.2863(2) 0.111(3) Uani 1 1 d . . .
H26A H 0.2283 0.7686 0.2925 0.167 Uiso 1 1 calc R . .
H26B H 0.2333 0.9002 0.2736 0.167 Uiso 1 1 calc R . .
H26C H 0.2910 0.8634 0.3098 0.167 Uiso 1 1 calc R . .
C27 C 0.3708(5) 0.8888(7) 0.2506(2) 0.088(2) Uani 1 1 d . . .
H27A H 0.3406 0.9556 0.2385 0.132 Uiso 1 1 calc R . .
H27B H 0.4061 0.8600 0.2333 0.132 Uiso 1 1 calc R . .
H27C H 0.3991 0.9177 0.2743 0.132 Uiso 1 1 calc R . .
C31 C 0.3688(3) 0.5686(4) 0.09630(13) 0.0291(11) Uani 1 1 d . . .
C32 C 0.2961(3) 0.4323(4) 0.12129(14) 0.0372(12) Uani 1 1 d . . .
H32A H 0.2545 0.3966 0.1315 0.045 Uiso 1 1 calc R . .
C33 C 0.3599(3) 0.3750(5) 0.11557(15) 0.0426(13) Uani 1 1 d . . .
H33A H 0.3713 0.2920 0.1210 0.051 Uiso 1 1 calc R . .
C34 C 0.4877(3) 0.4342(5) 0.09325(15) 0.0428(13) Uani 1 1 d . . .
C35 C 0.5404(3) 0.5135(6) 0.12073(17) 0.0554(16) Uani 1 1 d . . .
H35A H 0.5300 0.5996 0.1152 0.083 Uiso 1 1 calc R . .
H35B H 0.5929 0.4955 0.1174 0.083 Uiso 1 1 calc R . .
H35C H 0.5319 0.4958 0.1470 0.083 Uiso 1 1 calc R . .
C36 C 0.5058(4) 0.2984(5) 0.10175(19) 0.0601(17) Uani 1 1 d . . .
H36A H 0.4996 0.2806 0.1283 0.090 Uiso 1 1 calc R . .
H36B H 0.5579 0.2815 0.0973 0.090 Uiso 1 1 calc R . .
H36C H 0.4715 0.2472 0.0849 0.090 Uiso 1 1 calc R . .
C37 C 0.4991(3) 0.4559(6) 0.05124(16) 0.0558(16) Uani 1 1 d . . .
H37A H 0.4887 0.5413 0.0447 0.084 Uiso 1 1 calc R . .
H37B H 0.4647 0.4037 0.0349 0.084 Uiso 1 1 calc R . .
H37C H 0.5512 0.4365 0.0475 0.084 Uiso 1 1 calc R . .
H1 H 0.181(3) 0.591(4) 0.1091(12) 0.036(13) Uiso 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'
Hg Hg -2.3894 9.2266 '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
Br Hg S2 121.91(3) . . ?
Br Hg S1 118.46(4) . . ?
S2 Hg S1 101.24(4) . . ?
Br Hg S3 111.86(3) . . ?
S2 Hg S3 98.28(4) . . ?
S1 Hg S3 101.57(4) . . ?
N11 B N31 111.9(4) . . ?
N11 B N21 113.7(4) . . ?
N31 B N21 112.7(4) . . ?
C11 S1 Hg 95.63(17) . . ?
C21 S2 Hg 97.49(17) . . ?
C31 S3 Hg 97.17(15) . . ?
C11 N11 C12 107.1(4) . . ?
C11 N11 B 135.5(4) . . ?
C12 N11 B 117.3(4) . . ?
C11 N12 C13 108.2(4) . . ?
C11 N12 C14 128.1(4) . . ?
C13 N12 C14 123.5(4) . . ?
C21 N21 C22 108.1(4) . . ?
C21 N21 B 133.7(4) . . ?
C22 N21 B 118.1(4) . . ?
C21 N22 C23 107.8(4) . . ?
C21 N22 C24 128.3(5) . . ?
C23 N22 C24 123.7(5) . . ?
C31 N31 C32 107.9(4) . . ?
C31 N31 B 133.8(4) . . ?
C32 N31 B 117.9(4) . . ?
C31 N32 C33 107.6(4) . . ?
C31 N32 C34 127.3(4) . . ?
C33 N32 C34 124.8(4) . . ?
C2S C1S C2S 122.3(10) . 2_655 ?
C1S C2S C3S 119.5(8) . . ?
C2S C3S C4S 119.9(8) . . ?
C3S C4S C3S 118.9(10) . 2_655 ?
C6S C5S C7S 119.7(6) . 5_565 ?
C5S C6S C7S 120.0(5) . . ?
C6S C7S C5S 120.3(5) . 5_565 ?
N11 C11 N12 108.4(4) . . ?
N11 C11 S1 125.6(4) . . ?
N12 C11 S1 126.0(4) . . ?
C13 C12 N11 110.0(4) . . ?
C12 C13 N12 106.2(4) . . ?
N12 C14 C15 109.7(4) . . ?
N12 C14 C16 109.2(4) . . ?
C15 C14 C16 113.3(5) . . ?
N12 C14 C17 107.8(4) . . ?
C15 C14 C17 108.2(5) . . ?
C16 C14 C17 108.5(5) . . ?
N22 C21 N21 108.1(4) . . ?
N22 C21 S2 125.4(4) . . ?
N21 C21 S2 126.4(4) . . ?
C23 C22 N21 108.9(5) . . ?
C22 C23 N22 107.0(5) . . ?
C25 C24 N22 110.2(5) . . ?
C25 C24 C26 109.2(6) . . ?
N22 C24 C26 109.9(5) . . ?
C25 C24 C27 112.3(6) . . ?
N22 C24 C27 107.8(5) . . ?
C26 C24 C27 107.4(6) . . ?
N31 C31 N32 107.7(4) . . ?
N31 C31 S3 126.1(4) . . ?
N32 C31 S3 126.1(4) . . ?
C33 C32 N31 108.8(5) . . ?
C32 C33 N32 108.0(4) . . ?
N32 C34 C37 111.4(4) . . ?
N32 C34 C35 108.7(4) . . ?
C37 C34 C35 112.2(5) . . ?
N32 C34 C36 108.8(4) . . ?
C37 C34 C36 106.7(5) . . ?
C35 C34 C36 108.9(5) . . ?
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
Hg Br 2.5330(6) . ?
Hg S2 2.5349(13) . ?
Hg S1 2.5782(15) . ?
Hg S3 2.6067(13) . ?
B N11 1.557(6) . ?
B N31 1.563(7) . ?
B N21 1.568(7) . ?
S1 C11 1.753(5) . ?
S2 C21 1.733(5) . ?
S3 C31 1.723(5) . ?
N11 C11 1.349(6) . ?
N11 C12 1.374(6) . ?
N12 C11 1.366(6) . ?
N12 C13 1.387(6) . ?
N12 C14 1.513(6) . ?
N21 C21 1.357(6) . ?
N21 C22 1.372(6) . ?
N22 C21 1.357(6) . ?
N22 C23 1.400(7) . ?
N22 C24 1.524(7) . ?
N31 C31 1.353(6) . ?
N31 C32 1.381(6) . ?
N32 C31 1.370(6) . ?
N32 C33 1.386(6) . ?
N32 C34 1.504(6) . ?
C1S C2S 1.348(9) . ?
C1S C2S 1.348(9) 2_655 ?
C2S C3S 1.363(10) . ?
C3S C4S 1.388(10) . ?
C4S C3S 1.388(10) 2_655 ?
C5S C6S 1.371(8) . ?
C5S C7S 1.384(8) 5_565 ?
C6S C7S 1.382(8) . ?
C7S C5S 1.384(8) 5_565 ?
C12 C13 1.345(7) . ?
C14 C15 1.520(7) . ?
C14 C16 1.521(7) . ?
C14 C17 1.530(8) . ?
C22 C23 1.342(7) . ?
C24 C25 1.519(9) . ?
C24 C26 1.539(9) . ?
C24 C27 1.545(10) . ?
C32 C33 1.326(7) . ?
C34 C37 1.527(7) . ?
C34 C35 1.527(7) . ?
C34 C36 1.534(7) . ?
