Diorgano-Gallium and -Indium Complexes Derived from Benzoazole Ligands: Synthesis, Characterization, Photoluminescence, and Computational Studies
Pal, Manoj K.; Kushwah, Nisha; Manna, Debashree; Wadawale, Amey; Sudarsan, V.; Ghanty, Tapan K.; Jain, Vimal K.; Organometallics 32 (2013) 104–; doi:10.1021/om300855x

data_4079815
_publ_section_title
;
 Diorgano-Gallium and -Indium Complexes Derived from Benzoazole Ligands:
 Synthesis, Characterization, Photoluminescence, and Computational Studies
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              104
_journal_paper_doi               10.1021/om300855x
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C30 H28 In2 N2 O2 S2'
_chemical_formula_weight         742.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                70.73(3)
_cell_angle_beta                 87.144(18)
_cell_angle_gamma                74.28(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7032(16)
_cell_length_b                   10.000(4)
_cell_length_c                   10.532(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13.2
_cell_measurement_theta_min      10.2
_cell_volume                     736.5(4)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  'WinGX 1.7.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0110
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3953
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0.30
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.737
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.5434
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0294P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                2721
_reflns_number_total             3263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300855x_si_002.cif
_cod_data_source_block           '[Me2In(m-hbt)]2'
_cod_database_code               4079815