Synthesis and characterisation of thioether functionalised gallium and indium alkoxides.
Barth, Sven; Biegger, Felix; Puchberger, Michael; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16439–16445; doi:10.1039/c5dt02777b

data_7036221
_publ_section_title
;
 Synthesis and characterisation of thioether functionalised gallium and
 indium alkoxides.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16439
_journal_page_last               16445
_journal_paper_doi               10.1039/c5dt02777b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C33 H72 Ga N3 O3 S3'
_chemical_formula_sum            'C33 H72 Ga N3 O3 S3'
_chemical_formula_weight         724.84
_chemical_name_systematic
; 
 Gallium tris[1-tert.-butylthio-3-(diethylamino)propan-2-olate] 
;
_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
_audit_update_record
;
2014-05-21 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                108.527(4)
_cell_angle_beta                 97.665(4)
_cell_angle_gamma                108.690(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9239(16)
_cell_length_b                   12.8002(18)
_cell_length_c                   17.470(4)
_cell_measurement_reflns_used    5287
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.57
_cell_volume                     2117.5(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus (bruker, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11387
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.9217
_exptl_absorpt_correction_T_min  0.7327
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
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_refine_diff_density_max         0.645
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_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0484
_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/[\s^2^(Fo^2^)+(0.0954P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                5897
_reflns_number_total             7385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02777b2.cif
_cod_data_source_block           z
_cod_depositor_comments
'Adding full bibliography for 7036220--7036221.cif.'
_cod_original_cell_volume        2117.5(6)
_cod_database_code               7036221