A redox series of gallium(iii) complexes: ligand-based two-electron oxidation affords a gallium-thiolate complex.
Kowolik, Kristin; Shanmugam, Maheswaran; Myers, Thomas W.; Cates, Chelsea D.; Berben, Louise A.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 7969–7976; doi:10.1039/c2dt30112a

data_7019258
_publ_section_title
;
 A redox series of gallium(iii) complexes: ligand-based two-electron
 oxidation affords a gallium-thiolate complex.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7969
_journal_page_last               7976
_journal_paper_doi               10.1039/c2dt30112a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C63.06 H97.41 Ga N4 Na O6.9'
_chemical_formula_weight         1114.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 102.565(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7553(17)
_cell_length_b                   15.5781(15)
_cell_length_c                   23.043(2)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.34
_cell_measurement_theta_min      2.54
_cell_volume                     6220.9(10)
_computing_cell_refinement       'bruker saint'
_computing_data_collection       'Bruker Duo'
_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      90(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42448
_diffrn_reflns_theta_full        69.97
_diffrn_reflns_theta_max         69.97
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_correction_T_min  0.9696
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2404
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         11498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0878P)^2^+6.3316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                9947
_reflns_number_total             11498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30112a.txt
_cod_data_source_block           twm60
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      p21/c
_cod_original_formula_sum        'C63.06 H97.41 Ga N4 Na O6.90'
_cod_database_code               7019258