#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/57/1515770.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_1515770
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            'C21 H34 B Cl3 Ga2 N6 S3'
_chemical_formula_weight         723.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            6
_cell_length_a                   15.7834(8)
_cell_length_b                   15.7834(8)
_cell_length_c                   21.1015(11)
_cell_measurement_reflns_used    7275
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      31.98
_cell_measurement_theta_min      2.44
_cell_volume                     4552.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0849
_diffrn_reflns_av_sigmaI/netI    0.0851
_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       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22482
_diffrn_reflns_theta_full        32.71
_diffrn_reflns_theta_max         32.71
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.269
_exptl_absorpt_correction_T_max  0.8950
_exptl_absorpt_correction_T_min  0.8049
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3530
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.139
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0191P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                2011
_reflns_number_total             3530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00145g.txt
_cod_data_source_block           148s20
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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      R-3
_cod_database_code               1515770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_group
Ga1 Ga 0.6667 0.3333 0.03191(3) 0.01849(17) Uani 0.4949(6) 3 d SP 1
Ga2 Ga 0.6667 0.3333 -0.08229(3) 0.02102(18) Uani 0.4949(6) 3 d SP 1
S1 S 0.6287(3) 0.4439(4) 0.0809(3) 0.0226(6) Uani 0.4949(6) 1 d P 1
Cl1 Cl 0.77012(7) 0.47847(7) -0.12297(4) 0.0337(2) Uani 0.4949(6) 1 d P 1
B1 B 0.6667 0.3333 0.2097(3) 0.0177(14) Uani 0.4949(6) 3 d SPD 1
H1 H 0.6667 0.3333 0.2624(10) 0.021 Uiso 0.4949(6) 3 d SPD 1
C11 C 0.5497(3) 0.3717(2) 0.13768(15) 0.0202(7) Uani 0.4949(6) 1 d P 1
N11 N 0.5735(2) 0.3371(2) 0.18893(12) 0.0210(6) Uani 0.4949(6) 1 d P 1
N12 N 0.4531(2) 0.3437(2) 0.14145(15) 0.0227(7) Uani 0.4949(6) 1 d P 1
C12 C 0.4908(3) 0.2890(3) 0.22609(16) 0.0255(8) Uani 0.4949(6) 1 d P 1
H12A H 0.4868 0.2585 0.2657 0.031 Uiso 0.4949(6) 1 calc PR 1
C13 C 0.4170(3) 0.2924(3) 0.19708(16) 0.0266(8) Uani 0.4949(6) 1 d P 1
H13A H 0.3517 0.2646 0.2121 0.032 Uiso 0.4949(6) 1 calc PR 1
C14 C 0.3923(17) 0.3552(15) 0.0924(9) 0.023(2) Uani 0.4949(6) 1 d P 1
C15 C 0.4342(11) 0.4678(9) 0.0821(8) 0.041(5) Uani 0.4949(6) 1 d P 1
H15A H 0.5007 0.4973 0.0650 0.062 Uiso 0.4949(6) 1 calc PR 1
H15B H 0.4357 0.4987 0.1227 0.062 Uiso 0.4949(6) 1 calc PR 1
H15C H 0.3924 0.4777 0.0522 0.062 Uiso 0.4949(6) 1 calc PR 1
C16 C 0.2860(3) 0.3114(3) 0.1167(2) 0.0355(10) Uani 0.4949(6) 1 d P 1
H16A H 0.2458 0.3182 0.0839 0.053 Uiso 0.4949(6) 1 calc PR 1
H16B H 0.2855 0.3463 0.1550 0.053 Uiso 0.4949(6) 1 calc PR 1
H16C H 0.2594 0.2420 0.1266 0.053 Uiso 0.4949(6) 1 calc PR 1
C17 C 0.3913(3) 0.3021(4) 0.0319(2) 0.0392(11) Uani 0.4949(6) 1 d P 1
H17A H 0.4581 0.3305 0.0155 0.059 Uiso 0.4949(6) 1 calc PR 1
H17B H 0.3498 0.3091 0.0002 0.059 Uiso 0.4949(6) 1 calc PR 1
H17C H 0.3654 0.2326 0.0411 0.059 Uiso 0.4949(6) 1 calc PR 1
Ga3 Ga 0.6667 0.3333 0.14234(3) 0.02385(18) Uani 0.5051(6) 3 d SP 2
Ga4 Ga 0.6667 0.3333 0.25632(3) 0.02702(19) Uani 0.5051(6) 3 d SP 2
S2 S 0.6299(4) 0.4438(5) 0.0943(3) 0.0355(11) Uani 0.5051(6) 1 d P 2
Cl2 Cl 0.52565(8) 0.30942(8) 0.29631(4) 0.0413(3) Uani 0.5051(6) 1 d P 2
B2 B 0.6667 0.3333 -0.0338(3) 0.0203(14) Uani 0.5051(6) 3 d SPD 2
H2 H 0.6667 0.3333 -0.0860(10) 0.024 Uiso 0.5051(6) 3 d SPD 2
C21 C 0.5469(3) 0.3673(3) 0.03775(16) 0.0253(8) Uani 0.5051(6) 1 d P 2
N21 N 0.5706(2) 0.3310(2) -0.01335(13) 0.0250(6) Uani 0.5051(6) 1 d P 2
N22 N 0.4495(2) 0.3368(2) 0.03402(16) 0.0287(8) Uani 0.5051(6) 1 d P 2
C22 C 0.4879(3) 0.2788(3) -0.04897(18) 0.0317(9) Uani 0.5051(6) 1 d P 2
H22A H 0.4837 0.2459 -0.0875 0.038 Uiso 0.5051(6) 1 calc PR 2
C23 C 0.4133(3) 0.2820(3) -0.02033(19) 0.0358(9) Uani 0.5051(6) 1 d P 2
H23A H 0.3476 0.2518 -0.0350 0.043 Uiso 0.5051(6) 1 calc PR 2
C24 C 0.3880(19) 0.3587(18) 0.0793(9) 0.036(4) Uani 0.5051(6) 1 d P 2
C25 C 0.4286(12) 0.4662(12) 0.0824(9) 0.052(5) Uani 0.5051(6) 1 d P 2
H25A H 0.3903 0.4809 0.1125 0.077 Uiso 0.5051(6) 1 calc PR 2
H25B H 0.4253 0.4907 0.0404 0.077 Uiso 0.5051(6) 1 calc PR 2
H25C H 0.4969 0.4980 0.0965 0.077 Uiso 0.5051(6) 1 calc PR 2
C26 C 0.2850(3) 0.3122(4) 0.0559(3) 0.0661(15) Uani 0.5051(6) 1 d P 2
H26A H 0.2571 0.2411 0.0539 0.099 Uiso 0.5051(6) 1 calc PR 2
H26B H 0.2843 0.3373 0.0136 0.099 Uiso 0.5051(6) 1 calc PR 2
H26C H 0.2462 0.3277 0.0849 0.099 Uiso 0.5051(6) 1 calc PR 2
C27 C 0.3916(5) 0.3145(5) 0.1449(3) 0.0690(19) Uani 0.5051(6) 1 d P 2
H27A H 0.3604 0.2432 0.1413 0.104 Uiso 0.5051(6) 1 calc PR 2
H27B H 0.3568 0.3311 0.1766 0.104 Uiso 0.5051(6) 1 calc PR 2
H27C H 0.4599 0.3415 0.1580 0.104 Uiso 0.5051(6) 1 calc PR 2
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'
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
S1 Ga1 S1 102.09(17) 3_665 2_655
S1 Ga1 S1 102.08(17) 3_665 .
S1 Ga1 S1 102.08(17) 2_655 .
S1 Ga1 Ga2 116.12(14) 3_665 .
S1 Ga1 Ga2 116.12(14) 2_655 .
S1 Ga1 Ga2 116.12(14) . .
Cl1 Ga2 Cl1 105.95(3) 3_665 .
Cl1 Ga2 Cl1 105.95(3) 3_665 2_655
Cl1 Ga2 Cl1 105.96(3) . 2_655
Cl1 Ga2 Ga1 112.79(3) 3_665 .
Cl1 Ga2 Ga1 112.79(3) . .
Cl1 Ga2 Ga1 112.79(3) 2_655 .
C11 S1 Ga1 100.8(3) . .
H1 B1 N11 106.3(2) . 2_655
H1 B1 N11 106.3(2) . 3_665
N11 B1 N11 112.5(2) 2_655 3_665
H1 B1 N11 106.3(2) . .
N11 B1 N11 112.5(2) 2_655 .
N11 B1 N11 112.5(2) 3_665 .
N11 C11 N12 108.4(3) . .
N11 C11 S1 125.4(3) . .
N12 C11 S1 126.1(3) . .
C11 N11 C12 107.5(3) . .
C11 N11 B1 134.3(3) . .
C12 N11 B1 118.0(3) . .
C11 N12 C13 108.0(3) . .
C11 N12 C14 127.4(9) . .
C13 N12 C14 124.3(9) . .
C13 C12 N11 108.7(3) . .
C12 C13 N12 107.5(3) . .
N12 C14 C17 110.2(16) . .
N12 C14 C16 109.7(12) . .
C17 C14 C16 108.8(12) . .
N12 C14 C15 107.6(13) . .
C17 C14 C15 112.9(13) . .
C16 C14 C15 107.5(17) . .
S2 Ga3 S2 102.46(18) 3_665 2_655
S2 Ga3 S2 102.46(18) 3_665 .
S2 Ga3 S2 102.46(18) 2_655 .
S2 Ga3 Ga4 115.80(15) 3_665 .
S2 Ga3 Ga4 115.80(15) 2_655 .
S2 Ga3 Ga4 115.80(15) . .
Cl2 Ga4 Cl2 106.56(3) 2_655 3_665
Cl2 Ga4 Cl2 106.56(3) 2_655 .
Cl2 Ga4 Cl2 106.56(3) 3_665 .
Cl2 Ga4 Ga3 112.25(3) 2_655 .
Cl2 Ga4 Ga3 112.25(3) 3_665 .
Cl2 Ga4 Ga3 112.25(3) . .
C21 S2 Ga3 99.3(3) . .
H2 B2 N21 106.0(3) . 2_655
H2 B2 N21 106.0(3) . 3_665
N21 B2 N21 112.7(2) 2_655 3_665
H2 B2 N21 106.0(3) . .
N21 B2 N21 112.7(2) 2_655 .
N21 B2 N21 112.7(2) 3_665 .
N21 C21 N22 107.8(3) . .
N21 C21 S2 124.6(3) . .
N22 C21 S2 127.6(4) . .
C21 N21 C22 107.9(3) . .
C21 N21 B2 132.8(3) . .
C22 N21 B2 119.1(3) . .
C21 N22 C23 108.0(3) . .
C21 N22 C24 128.2(9) . .
C23 N22 C24 123.7(9) . .
C23 C22 N21 108.7(3) . .
C22 C23 N22 107.5(3) . .
C25 C24 C26 108.5(17) . .
C25 C24 N22 109.1(17) . .
C26 C24 N22 110.0(14) . .
C25 C24 C27 112.3(16) . .
C26 C24 C27 110.3(15) . .
N22 C24 C27 106.6(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 S1 2.348(7) 3_665
Ga1 S1 2.348(7) 2_655
Ga1 S1 2.348(7) .
Ga1 Ga2 2.4098(9) .
Ga2 Cl1 2.2159(10) 3_665
Ga2 Cl1 2.2159(10) .
Ga2 Cl1 2.2159(10) 2_655
S1 C11 1.693(6) .
B1 H1 1.11(2) .
B1 N11 1.563(3) 2_655
B1 N11 1.563(3) 3_665
B1 N11 1.563(3) .
C11 N11 1.347(4) .
C11 N12 1.360(4) .
N11 C12 1.381(4) .
N12 C13 1.377(5) .
N12 C14 1.48(2) .
C12 C13 1.340(5) .
C14 C17 1.52(2) .
C14 C16 1.55(2) .
C14 C15 1.57(2) .
Ga3 S2 2.327(7) 3_665
Ga3 S2 2.327(7) 2_655
Ga3 S2 2.327(7) .
Ga3 Ga4 2.4051(10) .
Ga4 Cl2 2.2291(10) 2_655
Ga4 Cl2 2.2291(10) 3_665
Ga4 Cl2 2.2291(10) .
S2 C21 1.738(7) .
B2 H2 1.10(2) .
B2 N21 1.558(3) 2_655
B2 N21 1.558(3) 3_665
B2 N21 1.558(3) .
C21 N21 1.359(4) .
C21 N22 1.364(5) .
N21 C22 1.369(4) .
N22 C23 1.377(5) .
N22 C24 1.52(3) .
C22 C23 1.346(5) .
C24 C25 1.49(3) .
C24 C26 1.49(2) .
C24 C27 1.564(18) .
