#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/57/1515776.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_1515776
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            'C45 H43 B2 F15 Ga N9 S3'
_chemical_formula_weight         1182.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   16.5444(8)
_cell_length_b                   16.5444(8)
_cell_length_c                   11.2559(11)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.30
_cell_volume                     2668.2(3)
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42826
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.9509
_exptl_absorpt_correction_T_min  0.9114
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_platon_squeeze_details
; The unit cell contains 6 acetonitrile molecules which have been treated

as a diffuse contribution to the overall scattering without specific

atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         5435
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0354
_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)+(0.0350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                4185
_reflns_number_total             5435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00145g.txt
_cod_data_source_block           sqp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' 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_sg_symbol_H-M      P-3
_cod_database_code               1515776
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
Ga Ga 0.3333 0.6667 -0.37511(2) 0.01413(7) Uani 1 3 d S
S S 0.40046(2) 0.81309(2) -0.47071(3) 0.01734(8) Uani 1 1 d .
B1 B 0.3333 0.6667 -0.7113(3) 0.0213(6) Uani 1 3 d SD
H1 H 0.3333 0.6667 -0.8069(15) 0.026 Uiso 1 3 d SD
B2 B 0.3333 0.6667 -0.1817(2) 0.0162(5) Uani 1 3 d S
F1 F 0.26581(6) 0.49546(6) -0.02191(8) 0.0249(2) Uani 1 1 d .
F2 F 0.09074(7) 0.36921(7) 0.01800(9) 0.0329(2) Uani 1 1 d .
F3 F -0.05180(6) 0.38438(7) -0.07946(9) 0.0334(2) Uani 1 1 d .
F4 F -0.01156(6) 0.53797(7) -0.21318(8) 0.0315(2) Uani 1 1 d .
F5 F 0.16539(6) 0.66894(6) -0.25247(7) 0.02097(19) Uani 1 1 d .
N11 N 0.29853(9) 0.73414(9) -0.67276(10) 0.0197(3) Uani 1 1 d .
C11 C 0.32030(10) 0.79396(10) -0.58072(13) 0.0182(3) Uani 1 1 d .
N12 N 0.26865(9) 0.83687(9) -0.59072(11) 0.0204(3) Uani 1 1 d .
C12 C 0.23160(11) 0.73946(12) -0.74064(14) 0.0255(3) Uani 1 1 d .
H12A H 0.2033 0.7043 -0.8105 0.031 Uiso 1 1 calc R
C13 C 0.21337(12) 0.80220(12) -0.69165(14) 0.0264(3) Uani 1 1 d .
H13A H 0.1705 0.8199 -0.7205 0.032 Uiso 1 1 calc R
C14 C 0.26905(11) 0.90948(11) -0.50886(14) 0.0229(3) Uani 1 1 d .
C15 C 0.36715(12) 0.99413(11) -0.50385(16) 0.0294(4) Uani 1 1 d .
H15A H 0.3868 1.0198 -0.5840 0.044 Uiso 1 1 calc R
H15B H 0.4105 0.9753 -0.4724 0.044 Uiso 1 1 calc R
H15C H 0.3672 1.0417 -0.4520 0.044 Uiso 1 1 calc R
C16 C 0.23461(12) 0.86647(12) -0.38631(14) 0.0285(4) Uani 1 1 d .
H16A H 0.1716 0.8125 -0.3931 0.043 Uiso 1 1 calc R
H16B H 0.2335 0.9129 -0.3334 0.043 Uiso 1 1 calc R
H16C H 0.2767 0.8464 -0.3537 0.043 Uiso 1 1 calc R
C17 C 0.20251(13) 0.93938(12) -0.55930(17) 0.0345(4) Uani 1 1 d .
H17A H 0.1393 0.8853 -0.5630 0.052 Uiso 1 1 calc R
H17B H 0.2228 0.9648 -0.6393 0.052 Uiso 1 1 calc R
H17C H 0.2026 0.9873 -0.5080 0.052 Uiso 1 1 calc R
C21 C 0.22667(10) 0.58824(10) -0.14561(12) 0.0168(3) Uani 1 1 d .
C22 C 0.20062(10) 0.50999(10) -0.07519(13) 0.0193(3) Uani 1 1 d .
C23 C 0.10935(11) 0.44247(11) -0.05239(13) 0.0227(3) Uani 1 1 d .
C24 C 0.03731(10) 0.45003(11) -0.10055(14) 0.0236(3) Uani 1 1 d .
C25 C 0.05798(10) 0.52685(11) -0.16884(13) 0.0213(3) Uani 1 1 d .
C26 C 0.15017(10) 0.59299(10) -0.18820(12) 0.0178(3) 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'
F F 0.0171 0.0103 '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'
Ga Ga 0.2307 1.6083 '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
B2 Ga S 117.128(10) . 2_665
B2 Ga S 117.127(10) . .
S Ga S 100.844(13) 2_665 .
B2 Ga S 117.128(10) . 3_565
S Ga S 100.843(13) 2_665 3_565
S Ga S 100.844(13) . 3_565
C11 S Ga 102.42(5) . .
H1 B1 N11 106.25(11) . .
H1 B1 N11 106.25(11) . 2_665
N11 B1 N11 112.49(10) . 2_665
H1 B1 N11 106.25(11) . 3_565
N11 B1 N11 112.49(10) . 3_565
N11 B1 N11 112.49(10) 2_665 3_565
C21 B2 C21 114.05(8) 3_565 .
C21 B2 C21 114.05(8) 3_565 2_665
C21 B2 C21 114.05(8) . 2_665
C21 B2 Ga 104.38(10) 3_565 .
C21 B2 Ga 104.38(10) . .
C21 B2 Ga 104.38(10) 2_665 .
C11 N11 C12 107.79(13) . .
C11 N11 B1 133.03(13) . .
C12 N11 B1 119.18(14) . .
N11 C11 N12 108.15(12) . .
N11 C11 S 125.74(11) . .
N12 C11 S 126.11(11) . .
C11 N12 C13 107.90(13) . .
C11 N12 C14 127.56(12) . .
C13 N12 C14 124.53(13) . .
C13 C12 N11 108.67(14) . .
C12 C13 N12 107.48(14) . .
N12 C14 C17 108.30(13) . .
N12 C14 C15 109.41(12) . .
C17 C14 C15 108.99(13) . .
N12 C14 C16 109.17(12) . .
C17 C14 C16 109.03(14) . .
C15 C14 C16 111.88(14) . .
C22 C21 C26 112.44(13) . .
C22 C21 B2 126.14(13) . .
C26 C21 B2 121.39(12) . .
F1 C22 C23 114.78(13) . .
F1 C22 C21 120.90(13) . .
C23 C22 C21 124.32(14) . .
F2 C23 C24 119.74(14) . .
F2 C23 C22 120.15(14) . .
C24 C23 C22 120.11(14) . .
F3 C24 C23 120.58(14) . .
F3 C24 C25 120.74(14) . .
C23 C24 C25 118.68(14) . .
F4 C25 C24 119.90(14) . .
F4 C25 C26 120.92(14) . .
C24 C25 C26 119.16(14) . .
F5 C26 C25 115.95(13) . .
F5 C26 C21 118.81(13) . .
C25 C26 C21 125.23(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga B2 2.177(3) .
Ga S 2.3599(4) 2_665
Ga S 2.3599(4) .
Ga S 2.3599(4) 3_565
S C11 1.7241(15) .
B1 H1 1.076(17) .
B1 N11 1.5522(15) .
B1 N11 1.5521(15) 2_665
B1 N11 1.5521(15) 3_565
B2 C21 1.6348(16) 3_565
B2 C21 1.6348(16) .
B2 C21 1.6348(16) 2_665
F1 C22 1.3564(17) .
F2 C23 1.3484(17) .
F3 C24 1.3446(17) .
F4 C25 1.3483(17) .
F5 C26 1.3599(16) .
N11 C11 1.3512(18) .
N11 C12 1.3840(19) .
C11 N12 1.3615(19) .
N12 C13 1.3898(19) .
N12 C14 1.5113(19) .
C12 C13 1.336(2) .
C14 C17 1.524(2) .
C14 C15 1.525(2) .
C14 C16 1.526(2) .
C21 C22 1.390(2) .
C21 C26 1.392(2) .
C22 C23 1.381(2) .
C23 C24 1.371(2) .
C24 C25 1.374(2) .
C25 C26 1.379(2) .
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 0.000 0.000 -0.002 655.5 131.6
