#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:21:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180134 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/32/7103224.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_7103224
loop_
_publ_author_name
'Yurkerwich, Kevin'
'Buccella, Daniela'
'Melnick, Jonathan G'
'Parkin, Gerard'
_publ_section_title
;
 Monovalent indium in a sulfur-rich coordination environment:
 synthesis, structure and reactivity of
 tris(2-mercapto-1-tert-butylimidazolyl)hydroborato indium, [TmBut]In.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3305
_journal_page_last               3307
_journal_paper_doi               10.1039/b803037e
_journal_year                    2008
_chemical_formula_sum            'C51 H77 B2 Cl In N12 S6'
_chemical_formula_weight         1222.50
_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                 103.393(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.367(3)
_cell_length_b                   11.6180(14)
_cell_length_c                   19.433(2)
_cell_measurement_reflns_used    3580
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.27
_cell_volume                     6230.5(13)
_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      125(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1076
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49218
_diffrn_reflns_theta_full        30.60
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_correction_T_min  0.9363
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
The unite cell contains 6 benzene molecules which have been treated as a
diffuse contribution to the overall scattering without specific atom
positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         9575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0175P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                5763
_reflns_number_total             9575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803037e.txt
_cod_data_source_block           tincs10p
_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               7103224
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
In In 0.0000 0.75858(2) 0.7500 0.02318(8) Uani 1 2 d S . .
Cl Cl 0.0000 0.54654(8) 0.7500 0.0376(3) Uani 1 2 d S . .
B B 0.08389(11) 0.9868(3) 0.70895(16) 0.0275(7) Uani 1 1 d . . .
H1 H 0.0460(8) 0.9831(18) 0.7225(11) 0.019(6) Uiso 1 1 d . . .
S1 S 0.05811(2) 0.86478(6) 0.84699(3) 0.02946(17) Uani 1 1 d . . .
S2 S 0.05583(2) 0.72057(6) 0.66259(3) 0.02863(17) Uani 1 1 d . . .
S3 S 0.18424(3) 1.11582(6) 0.67273(4) 0.03166(17) Uani 1 1 d . . .
N11 N 0.11984(7) 0.90592(19) 0.75965(11) 0.0268(5) Uani 1 1 d . . .
C11 C 0.11093(9) 0.8529(2) 0.81704(13) 0.0262(6) Uani 1 1 d . . .
N12 N 0.14972(7) 0.78515(18) 0.84556(11) 0.0266(5) Uani 1 1 d . . .
C12 C 0.16428(9) 0.8685(2) 0.75102(14) 0.0295(6) Uani 1 1 d . . .
H12A H 0.1791 0.8908 0.7140 0.035 Uiso 1 1 calc R . .
C13 C 0.18309(10) 0.7952(2) 0.80394(14) 0.0307(7) Uani 1 1 d . . .
H13A H 0.2136 0.7574 0.8113 0.037 Uiso 1 1 calc R . .
C14 C 0.15837(10) 0.7193(2) 0.91472(14) 0.0334(7) Uani 1 1 d . . .
C15 C 0.20770(10) 0.6605(3) 0.92579(15) 0.0431(8) Uani 1 1 d . . .
H15A H 0.2330 0.7189 0.9286 0.065 Uiso 1 1 calc R . .
H15B H 0.2078 0.6087 0.8860 0.065 Uiso 1 1 calc R . .
H15C H 0.2140 0.6161 0.9699 0.065 Uiso 1 1 calc R . .
C16 C 0.15929(12) 0.8056(3) 0.97389(14) 0.0447(8) Uani 1 1 d . . .
H16A H 0.1850 0.8621 0.9746 0.067 Uiso 1 1 calc R . .
H16B H 0.1654 0.7651 1.0193 0.067 Uiso 1 1 calc R . .
H16C H 0.1280 0.8452 0.9659 0.067 Uiso 1 1 calc R . .
C17 C 0.11954(11) 0.6268(2) 0.91129(15) 0.0406(8) Uani 1 1 d . . .
H17A H 0.1208 0.5725 0.8732 0.061 Uiso 1 1 calc R . .
H17B H 0.0875 0.6631 0.9020 0.061 Uiso 1 1 calc R . .
H17C H 0.1254 0.5855 0.9565 0.061 Uiso 1 1 calc R . .
N21 N 0.07705(7) 0.94318(18) 0.63140(11) 0.0256(5) Uani 1 1 d . . .
C21 C 0.06099(9) 0.8364(2) 0.60910(13) 0.0259(6) Uani 1 1 d . . .
N22 N 0.05074(7) 0.83564(19) 0.53659(10) 0.0264(5) Uani 1 1 d . . .
C22 C 0.07617(10) 1.0098(2) 0.57232(13) 0.0303(6) Uani 1 1 d . . .
H22A H 0.0853 1.0885 0.5725 0.036 Uiso 1 1 calc R . .
C23 C 0.06014(9) 0.9445(2) 0.51459(14) 0.0304(7) Uani 1 1 d . . .
H23A H 0.0560 0.9690 0.4669 0.036 Uiso 1 1 calc R . .
C24 C 0.03434(10) 0.7344(2) 0.48816(13) 0.0323(6) Uani 1 1 d . . .
C25 C 0.07226(11) 0.6405(3) 0.50323(15) 0.0452(8) Uani 1 1 d . . .
H25A H 0.0715 0.6027 0.5480 0.068 Uiso 1 1 calc R . .
H25B H 0.1044 0.6742 0.5065 0.068 Uiso 1 1 calc R . .
H25C H 0.0655 0.5837 0.4649 0.068 Uiso 1 1 calc R . .
C26 C 0.02849(11) 0.7753(3) 0.41138(13) 0.0411(8) Uani 1 1 d . . .
H26A H 0.0597 0.8038 0.4048 0.062 Uiso 1 1 calc R . .
H26B H 0.0044 0.8373 0.4014 0.062 Uiso 1 1 calc R . .
H26C H 0.0176 0.7109 0.3790 0.062 Uiso 1 1 calc R . .
C27 C -0.01458(11) 0.6923(3) 0.49775(15) 0.0422(8) Uani 1 1 d . . .
H27A H -0.0100 0.6490 0.5421 0.063 Uiso 1 1 calc R . .
H27B H -0.0295 0.6423 0.4580 0.063 Uiso 1 1 calc R . .
H27C H -0.0357 0.7585 0.4993 0.063 Uiso 1 1 calc R . .
C31 C 0.13810(9) 1.1739(2) 0.70308(13) 0.0254(6) Uani 1 1 d . . .
N31 N 0.09912(7) 1.11404(19) 0.71621(10) 0.0267(5) Uani 1 1 d . . .
N32 N 0.13158(8) 1.28733(18) 0.71848(11) 0.0285(5) Uani 1 1 d . . .
C32 C 0.07020(10) 1.1922(3) 0.74140(14) 0.0339(7) Uani 1 1 d . . .
H32A H 0.0412 1.1737 0.7556 0.041 Uiso 1 1 calc R . .
C33 C 0.08927(10) 1.2974(3) 0.74257(14) 0.0366(7) Uani 1 1 d . . .
H33A H 0.0764 1.3663 0.7571 0.044 Uiso 1 1 calc R . .
C34 C 0.16482(11) 1.3862(2) 0.71359(15) 0.0362(7) Uani 1 1 d . . .
C35 C 0.17198(14) 1.3961(3) 0.63830(17) 0.0630(11) Uani 1 1 d . . .
H35A H 0.1406 1.4091 0.6054 0.095 Uiso 1 1 calc R . .
H35B H 0.1863 1.3247 0.6256 0.095 Uiso 1 1 calc R . .
H35C H 0.1936 1.4608 0.6356 0.095 Uiso 1 1 calc R . .
C36 C 0.14197(13) 1.4973(3) 0.7322(2) 0.0666(11) Uani 1 1 d . . .
H36A H 0.1113 1.5109 0.6978 0.100 Uiso 1 1 calc R . .
H36B H 0.1641 1.5618 0.7312 0.100 Uiso 1 1 calc R . .
H36C H 0.1359 1.4906 0.7797 0.100 Uiso 1 1 calc R . .
C37 C 0.21262(10) 1.3674(3) 0.76669(15) 0.0420(8) Uani 1 1 d . . .
H37A H 0.2277 1.2963 0.7550 0.063 Uiso 1 1 calc R . .
H37B H 0.2068 1.3610 0.8143 0.063 Uiso 1 1 calc R . .
H37C H 0.2342 1.4326 0.7650 0.063 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
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
Cl In S1 119.307(18) . . ?
Cl In S1 119.307(18) . 2_556 ?
S1 In S1 121.39(4) . 2_556 ?
Cl In S2 80.273(16) . . ?
S1 In S2 100.31(2) . . ?
S1 In S2 89.23(2) 2_556 . ?
Cl In S2 80.273(16) . 2_556 ?
S1 In S2 89.23(2) . 2_556 ?
S1 In S2 100.31(2) 2_556 2_556 ?
S2 In S2 160.55(3) . 2_556 ?
H1 B N31 105.6(11) . . ?
H1 B N11 109.8(11) . . ?
N31 B N11 113.1(2) . . ?
H1 B N21 107.0(11) . . ?
N31 B N21 111.7(2) . . ?
N11 B N21 109.4(2) . . ?
C11 S1 In 100.17(8) . . ?
C21 S2 In 114.08(9) . . ?
C11 N11 C12 108.0(2) . . ?
C11 N11 B 125.3(2) . . ?
C12 N11 B 126.5(2) . . ?
N11 C11 N12 108.2(2) . . ?
N11 C11 S1 125.7(2) . . ?
N12 C11 S1 126.1(2) . . ?
C11 N12 C13 108.1(2) . . ?
C11 N12 C14 127.0(2) . . ?
C13 N12 C14 124.6(2) . . ?
C13 C12 N11 108.5(2) . . ?
C12 C13 N12 107.2(2) . . ?
N12 C14 C16 108.0(2) . . ?
N12 C14 C15 107.8(2) . . ?
C16 C14 C15 109.5(2) . . ?
N12 C14 C17 110.4(2) . . ?
C16 C14 C17 112.5(2) . . ?
C15 C14 C17 108.6(2) . . ?
C21 N21 C22 107.9(2) . . ?
C21 N21 B 124.3(2) . . ?
C22 N21 B 126.6(2) . . ?
N21 C21 N22 108.0(2) . . ?
N21 C21 S2 126.08(19) . . ?
N22 C21 S2 125.9(2) . . ?
C21 N22 C23 107.6(2) . . ?
C21 N22 C24 127.3(2) . . ?
C23 N22 C24 125.0(2) . . ?
C23 C22 N21 108.4(2) . . ?
C22 C23 N22 108.1(2) . . ?
N22 C24 C25 109.8(2) . . ?
N22 C24 C27 109.4(2) . . ?
C25 C24 C27 111.9(2) . . ?
N22 C24 C26 108.2(2) . . ?
C25 C24 C26 108.9(2) . . ?
C27 C24 C26 108.7(2) . . ?
N32 C31 N31 106.8(2) . . ?
N32 C31 S3 127.7(2) . . ?
N31 C31 S3 125.5(2) . . ?
C31 N31 C32 107.5(2) . . ?
C31 N31 B 133.5(2) . . ?
C32 N31 B 119.0(2) . . ?
C31 N32 C33 108.9(2) . . ?
C31 N32 C34 127.0(2) . . ?
C33 N32 C34 124.1(2) . . ?
C33 C32 N31 109.6(3) . . ?
C32 C33 N32 107.2(2) . . ?
N32 C34 C37 108.8(2) . . ?
N32 C34 C36 108.9(3) . . ?
C37 C34 C36 108.8(2) . . ?
N32 C34 C35 110.0(2) . . ?
C37 C34 C35 111.5(3) . . ?
C36 C34 C35 108.8(3) . . ?
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
In Cl 2.4636(10) . ?
In S1 2.5204(7) . ?
In S1 2.5204(7) 2_556 ?
In S2 2.6143(7) . ?
In S2 2.6143(7) 2_556 ?
B H1 1.16(2) . ?
B N31 1.538(4) . ?
B N11 1.558(4) . ?
B N21 1.559(4) . ?
S1 C11 1.734(3) . ?
S2 C21 1.727(3) . ?
S3 C31 1.695(3) . ?
N11 C11 1.348(3) . ?
N11 C12 1.380(3) . ?
C11 N12 1.362(3) . ?
N12 C13 1.385(3) . ?
N12 C14 1.516(3) . ?
C12 C13 1.347(3) . ?
C14 C16 1.521(4) . ?
C14 C15 1.527(4) . ?
C14 C17 1.530(4) . ?
N21 C21 1.357(3) . ?
N21 C22 1.380(3) . ?
C21 N22 1.371(3) . ?
N22 C23 1.381(3) . ?
N22 C24 1.511(3) . ?
C22 C23 1.343(3) . ?
C24 C25 1.512(4) . ?
C24 C27 1.523(4) . ?
C24 C26 1.538(3) . ?
C31 N32 1.373(3) . ?
C31 N31 1.379(3) . ?
N31 C32 1.387(3) . ?
N32 C33 1.391(3) . ?
N32 C34 1.503(3) . ?
C32 C33 1.335(4) . ?
C34 C37 1.518(4) . ?
C34 C36 1.525(4) . ?
C34 C35 1.527(4) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.250 -0.250 0.500 320.1 63.1
2 0.250 0.250 1.000 320.2 63.1
3 0.750 -0.250 0.000 320.1 63.1
4 0.750 0.250 0.500 320.1 63.1
