Synthesis, Characterization, Photoluminescence, and Computational Studies of Monoorgano-Gallium and -Indium Complexes Containing Dianionic Tridentate ONE (E = O or S) Schiff Bases
Kushwah, Nisha; Pal, Manoj K.; Wadawale, Amey; Sudarsan, V.; Manna, Debashree; Ghanty, Tapan K.; Jain, Vimal K.; Organometallics 31 (2012) 3836–; doi:10.1021/om201030d

data_4078193
_publ_section_title
;
 Synthesis, Characterization, Photoluminescence, and Computational Studies
 of Monoorgano-Gallium and -Indium Complexes Containing Dianionic
 Tridentate ONE (E = O or S) Schiff Bases
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              3836
_journal_paper_doi               10.1021/om201030d
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C32 H32 Cl4 Ga2 N2 O6'
_chemical_formula_weight         821.84
_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                95.25(4)
_cell_angle_beta                 96.89(2)
_cell_angle_gamma                111.19(3)
_cell_formula_units_Z            1
_cell_length_a                   7.711(2)
_cell_length_b                   10.000(8)
_cell_length_c                   11.826(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      8.0
_cell_volume                     835.1(8)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Ortep 3 for Windows'
_computing_publication_material  'WinGX 1.70.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4825
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        5.90
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_T_max  0.7555
_exptl_absorpt_correction_T_min  0.4377
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.5435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                2964
_reflns_number_total             3943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201030d_si_001.cif
_cod_data_source_block           '[MeGa(-O(2-C6H3OMe-3)-CH-N(2-C6H4)-O-)]'
_cod_original_cell_volume        835.1(7)
_cod_database_code               4078193