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_4078192
_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            'C29 H24 Cl2 Ga2 N2 O4'
_chemical_formula_weight         674.84
_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                92.02(4)
_cell_angle_beta                 103.59(4)
_cell_angle_gamma                117.61(4)
_cell_formula_units_Z            2
_cell_length_a                   9.892(7)
_cell_length_b                   10.000(6)
_cell_length_c                   16.950(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      7.7
_cell_volume                     1423.8(16)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Ortep 3.0 for windows'
_computing_publication_material  'WinGX 1.70.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 92'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7792
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        -4.25
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.117
_exptl_absorpt_correction_T_max  0.6768
_exptl_absorpt_correction_T_min  0.4847
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.846
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.123
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0673P)^2^+5.7026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1958
_reflns_number_gt                3752
_reflns_number_total             6527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201030d_si_001.cif
_cod_data_source_block           '[MeGa(-O(2-C6H4)-CH-N(2-C6H4)-O-)]'
_cod_database_code               4078192