Tris(2-mercapto-1-tert-butylimidazolyl)hydroborato gallium derivatives: synthesis of di- and trigallium compounds in a sulfur-rich coordination environment
Yurkerwich, Kevin; Buccella, Daniela; Melnick, Jonathan G.; Parkin, Gerard; Chemical Science 1 (2010) 210–; doi:10.1039/c0sc00145g

data_1515780
_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            'C33 H46 B Cl5 Ga2 N6 S3'
_chemical_formula_weight         950.44
_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                99.187(2)
_cell_angle_beta                 102.166(2)
_cell_angle_gamma                113.5400(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9637(12)
_cell_length_b                   13.0055(13)
_cell_length_c                   16.595(3)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.29
_cell_volume                     2226.7(5)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36434
_diffrn_reflns_theta_full        30.61
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_T_max  0.9207
_exptl_absorpt_correction_T_min  0.8499
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         13633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                9436
_reflns_number_total             13633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00145g.txt
_cod_data_source_block           nova
_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_sg_symbol_H-M      P-1
_cod_database_code               1515780