#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/57/1515782.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_1515782
loop_
_publ_author_name
'Yurkerwich, Kevin'
'Buccella, Daniela'
'Melnick, Jonathan G.'
'Parkin, Gerard'
_publ_section_title
;
 Tris(2-mercapto-1-tert-butylimidazolyl)hydroborato gallium derivatives:
 synthesis of di- and trigallium compounds in a sulfur-rich coordination
 environment
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              210
_journal_paper_doi               10.1039/c0sc00145g
_journal_volume                  1
_journal_year                    2010
_chemical_formula_sum            'C48 H80 B2 Cl8 Ga4 N12 O2 S6'
_chemical_formula_weight         1633.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.582(9)
_cell_angle_beta                 107.533(9)
_cell_angle_gamma                94.069(9)
_cell_formula_units_Z            1
_cell_length_a                   11.241(7)
_cell_length_b                   11.857(7)
_cell_length_c                   15.252(9)
_cell_measurement_reflns_used    4232
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.41
_cell_volume                     1778.7(19)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0831
_diffrn_reflns_av_sigmaI/netI    0.1339
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16090
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_correction_T_min  0.6321
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0564
_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)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                4095
_reflns_number_total             7261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00145g.txt
_cod_data_source_block           ky65s10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1778.7(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1515782
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ga1 Ga -1.01886(6) 2.03704(6) 1.43384(4) 0.01758(16) Uani 1 1 d .
Ga2 Ga -0.27889(6) 1.66405(6) 0.83844(5) 0.02787(19) Uani 1 1 d .
S1 S -0.83719(13) 2.12326(13) 1.42070(11) 0.0212(3) Uani 1 1 d .
S2 S -1.13600(14) 2.19143(13) 1.45012(10) 0.0212(3) Uani 1 1 d .
S3 S -1.13141(13) 1.89328(13) 1.27539(10) 0.0210(3) Uani 1 1 d .
Cl1 Cl -0.34794(15) 1.65733(16) 0.68818(12) 0.0422(4) Uani 1 1 d .
Cl2 Cl -0.28273(16) 1.84061(15) 0.94543(13) 0.0463(5) Uani 1 1 d .
Cl3 Cl -0.39325(15) 1.51850(14) 0.85067(12) 0.0372(4) Uani 1 1 d .
Cl4 Cl -0.08432(14) 1.63679(15) 0.86879(12) 0.0345(4) Uani 1 1 d .
B B -1.0763(6) 2.1555(6) 1.2334(5) 0.0192(15) Uani 1 1 d .
H1 H -1.093(5) 2.193(4) 1.174(4) 0.023 Uiso 1 1 d .
O O -1.3501(4) 2.1692(4) 0.9638(3) 0.0388(12) Uani 1 1 d .
C1 C -1.3899(6) 2.2630(6) 0.9867(5) 0.0329(16) Uani 1 1 d .
C2 C -1.3155(7) 2.3739(6) 1.0772(5) 0.058(2) Uani 1 1 d .
H2A H -1.2344 2.3564 1.1112 0.087 Uiso 1 1 calc R
H2B H -1.3639 2.3962 1.1224 0.087 Uiso 1 1 calc R
H2C H -1.2990 2.4421 1.0576 0.087 Uiso 1 1 calc R
C3 C -1.5166(6) 2.2754(6) 0.9256(5) 0.0431(18) Uani 1 1 d .
H3A H -1.5577 2.1977 0.8680 0.065 Uiso 1 1 calc R
H3B H -1.5045 2.3410 0.9021 0.065 Uiso 1 1 calc R
H3C H -1.5704 2.2957 0.9667 0.065 Uiso 1 1 calc R
N11 N -0.9756(4) 2.2578(4) 1.3286(3) 0.0193(11) Uani 1 1 d .
C11 C -0.8831(5) 2.2556(5) 1.4080(4) 0.0197(13) Uani 1 1 d .
N12 N -0.8328(4) 2.3707(4) 1.4748(3) 0.0188(11) Uani 1 1 d .
C12 C -0.9795(5) 2.3784(5) 1.3456(4) 0.0209(13) Uani 1 1 d .
H12A H -1.0350 2.4075 1.3014 0.025 Uiso 1 1 calc R
C13 C -0.8920(5) 2.4489(5) 1.4350(4) 0.0226(14) Uani 1 1 d .
H13A H -0.8741 2.5361 1.4653 0.027 Uiso 1 1 calc R
C14 C -0.7331(5) 2.4154(5) 1.5781(4) 0.0209(13) Uani 1 1 d .
C15 C -0.7027(5) 2.5538(5) 1.6238(4) 0.0288(15) Uani 1 1 d .
H15A H -0.7793 2.5847 1.6311 0.043 Uiso 1 1 calc R
H15B H -0.6736 2.5844 1.5804 0.043 Uiso 1 1 calc R
H15C H -0.6356 2.5823 1.6896 0.043 Uiso 1 1 calc R
C16 C -0.6104(5) 2.3707(5) 1.5694(4) 0.0307(15) Uani 1 1 d .
H16A H -0.6270 2.2807 1.5414 0.046 Uiso 1 1 calc R
H16B H -0.5441 2.4022 1.6358 0.046 Uiso 1 1 calc R
H16C H -0.5818 2.4009 1.5255 0.046 Uiso 1 1 calc R
C17 C -0.7845(6) 2.3667(5) 1.6412(4) 0.0327(16) Uani 1 1 d .
H17A H -0.8622 2.3972 1.6454 0.049 Uiso 1 1 calc R
H17B H -0.7208 2.3946 1.7085 0.049 Uiso 1 1 calc R
H17C H -0.8040 2.2767 1.6108 0.049 Uiso 1 1 calc R
C21 C -1.2399(5) 2.1376(5) 1.3265(4) 0.0181(13) Uani 1 1 d .
N21 N -1.2064(4) 2.1354(4) 1.2488(3) 0.0188(11) Uani 1 1 d .
N22 N -1.3672(4) 2.0962(4) 1.2948(3) 0.0205(11) Uani 1 1 d .
C22 C -1.3172(5) 2.0921(5) 1.1658(4) 0.0224(14) Uani 1 1 d .
H22A H -1.3229 2.0806 1.0997 0.027 Uiso 1 1 calc R
C23 C -1.4140(5) 2.0692(5) 1.1940(4) 0.0254(14) Uani 1 1 d .
H23A H -1.5006 2.0393 1.1517 0.030 Uiso 1 1 calc R
C24 C -1.4432(5) 2.0670(5) 1.3525(4) 0.0253(14) Uani 1 1 d .
C25 C -1.3960(6) 1.9651(5) 1.3846(5) 0.0361(17) Uani 1 1 d .
H25A H -1.4024 1.8929 1.3255 0.054 Uiso 1 1 calc R
H25B H -1.4483 1.9428 1.4194 0.054 Uiso 1 1 calc R
H25C H -1.3071 1.9941 1.4296 0.054 Uiso 1 1 calc R
C26 C -1.4346(5) 2.1814(6) 1.4425(4) 0.0329(16) Uani 1 1 d .
H26A H -1.4647 2.2454 1.4198 0.049 Uiso 1 1 calc R
H26B H -1.3460 2.2114 1.4880 0.049 Uiso 1 1 calc R
H26C H -1.4876 2.1610 1.4774 0.049 Uiso 1 1 calc R
C27 C -1.5827(5) 2.0214(6) 1.2853(4) 0.0312(16) Uani 1 1 d .
H27A H -1.5909 1.9481 1.2264 0.047 Uiso 1 1 calc R
H27B H -1.6143 2.0859 1.2640 0.047 Uiso 1 1 calc R
H27C H -1.6327 2.0009 1.3223 0.047 Uiso 1 1 calc R
N31 N -1.0282(4) 2.0340(4) 1.1970(3) 0.0172(11) Uani 1 1 d .
C31 C -1.0378(5) 1.9305(5) 1.2122(4) 0.0179(13) Uani 1 1 d .
N32 N -0.9663(4) 1.8574(4) 1.1712(3) 0.0176(11) Uani 1 1 d .
C32 C -0.9483(5) 2.0266(5) 1.1425(4) 0.0223(14) Uani 1 1 d .
H32A H -0.9245 2.0873 1.1203 0.027 Uiso 1 1 calc R
C33 C -0.9107(5) 1.9192(5) 1.1266(4) 0.0234(14) Uani 1 1 d .
H33A H -0.8554 1.8900 1.0909 0.028 Uiso 1 1 calc R
C34 C -0.9430(5) 1.7353(5) 1.1747(4) 0.0193(13) Uani 1 1 d .
C35 C -0.8531(5) 1.6901(5) 1.1190(4) 0.0282(15) Uani 1 1 d .
H35A H -0.8927 1.6784 1.0489 0.042 Uiso 1 1 calc R
H35B H -0.8353 1.6118 1.1225 0.042 Uiso 1 1 calc R
H35C H -0.7734 1.7510 1.1495 0.042 Uiso 1 1 calc R
C36 C -1.0686(5) 1.6424(5) 1.1239(4) 0.0262(14) Uani 1 1 d .
H36A H -1.1274 1.6713 1.1592 0.039 Uiso 1 1 calc R
H36B H -1.0531 1.5628 1.1257 0.039 Uiso 1 1 calc R
H36C H -1.1059 1.6335 1.0543 0.039 Uiso 1 1 calc R
C37 C -0.8808(6) 1.7510(5) 1.2832(4) 0.0331(16) Uani 1 1 d .
H37A H -0.9380 1.7803 1.3200 0.050 Uiso 1 1 calc R
H37B H -0.8005 1.8110 1.3139 0.050 Uiso 1 1 calc R
H37C H -0.8641 1.6719 1.2854 0.050 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_3
S3 Ga1 S1 104.62(7) .
S3 Ga1 S2 103.10(6) .
S1 Ga1 S2 103.27(7) .
S3 Ga1 Ga1 115.66(7) 2_398
S1 Ga1 Ga1 114.86(6) 2_398
S2 Ga1 Ga1 113.83(6) 2_398
Cl1 Ga2 Cl2 110.98(8) .
Cl1 Ga2 Cl4 107.01(7) .
Cl2 Ga2 Cl4 109.47(7) .
Cl1 Ga2 Cl3 110.27(7) .
Cl2 Ga2 Cl3 109.60(8) .
Cl4 Ga2 Cl3 109.48(7) .
C11 S1 Ga1 99.52(19) .
C21 S2 Ga1 98.57(18) .
C31 S3 Ga1 98.67(18) .
H1 B N31 108(2) .
H1 B N11 105(3) .
N31 B N11 113.0(5) .
H1 B N21 106(3) .
N31 B N21 112.5(5) .
N11 B N21 111.0(4) .
O C1 C2 121.8(6) .
O C1 C3 122.2(6) .
C2 C1 C3 115.9(6) .
C11 N11 C12 107.3(4) .
C11 N11 B 133.4(5) .
C12 N11 B 119.2(5) .
N12 C11 N11 109.1(5) .
N12 C11 S1 125.8(4) .
N11 C11 S1 125.1(4) .
C11 N12 C13 107.8(5) .
C11 N12 C14 129.1(5) .
C13 N12 C14 123.1(4) .
C13 C12 N11 108.6(5) .
C12 C13 N12 107.2(5) .
C15 C14 C17 110.2(5) .
C15 C14 N12 109.8(4) .
C17 C14 N12 108.4(4) .
C15 C14 C16 107.8(5) .
C17 C14 C16 111.7(5) .
N12 C14 C16 109.0(4) .
N21 C21 N22 109.5(5) .
N21 C21 S2 125.0(4) .
N22 C21 S2 125.5(4) .
C21 N21 C22 106.6(4) .
C21 N21 B 134.3(5) .
C22 N21 B 118.6(5) .
C21 N22 C23 107.0(5) .
C21 N22 C24 127.9(5) .
C23 N22 C24 124.6(5) .
C23 C22 N21 108.6(5) .
C22 C23 N22 108.2(5) .
N22 C24 C26 110.9(5) .
N22 C24 C27 109.1(4) .
C26 C24 C27 107.8(5) .
N22 C24 C25 109.2(5) .
C26 C24 C25 111.2(5) .
C27 C24 C25 108.6(5) .
C31 N31 C32 107.3(5) .
C31 N31 B 134.2(5) .
C32 N31 B 118.3(5) .
N31 C31 N32 110.2(5) .
N31 C31 S3 125.1(4) .
N32 C31 S3 124.7(4) .
C31 N32 C33 106.4(4) .
C31 N32 C34 128.6(4) .
C33 N32 C34 125.0(4) .
C33 C32 N31 108.0(5) .
C32 C33 N32 108.2(5) .
N32 C34 C35 108.8(4) .
N32 C34 C36 109.6(4) .
C35 C34 C36 109.0(4) .
N32 C34 C37 109.5(4) .
C35 C34 C37 108.7(5) .
C36 C34 C37 111.2(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 S3 2.3026(18) .
Ga1 S1 2.3131(19) .
Ga1 S2 2.3165(18) .
Ga1 Ga1 2.4099(17) 2_398
Ga2 Cl1 2.157(2) .
Ga2 Cl2 2.168(2) .
Ga2 Cl4 2.168(2) .
Ga2 Cl3 2.1729(19) .
S1 C11 1.742(6) .
S2 C21 1.746(5) .
S3 C31 1.753(6) .
B H1 1.11(5) .
B N31 1.550(8) .
B N11 1.562(8) .
B N21 1.565(7) .
O C1 1.205(7) .
C1 C2 1.485(8) .
C1 C3 1.498(9) .
N11 C11 1.348(6) .
N11 C12 1.367(6) .
C11 N12 1.337(6) .
N12 C13 1.382(7) .
N12 C14 1.511(6) .
C12 C13 1.342(7) .
C14 C15 1.506(7) .
C14 C17 1.508(8) .
C14 C16 1.538(8) .
C21 N21 1.339(6) .
C21 N22 1.356(6) .
N21 C22 1.385(6) .
N22 C23 1.373(7) .
N22 C24 1.501(7) .
C22 C23 1.329(7) .
C24 C26 1.524(8) .
C24 C27 1.524(7) .
C24 C25 1.528(8) .
N31 C31 1.330(6) .
N31 C32 1.383(6) .
C31 N32 1.345(6) .
N32 C33 1.390(7) .
N32 C34 1.505(7) .
C32 C33 1.334(7) .
C34 C35 1.518(7) .
C34 C36 1.525(7) .
C34 C37 1.526(7) .
