#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:50:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178670 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/81/4078192.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4078192
loop_
_publ_author_name
'Kushwah, Nisha'
'Pal, Manoj K.'
'Wadawale, Amey'
'Sudarsan, V.'
'Manna, Debashree'
'Ghanty, Tapan K.'
'Jain, Vimal K.'
_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       ω-2θ
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0673P)²+5.7026P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ga1 Ga 0.58760(9) 0.65081(8) 0.06960(4) 0.0457(2) Uani 1 1 d .
Ga2 Ga 0.60403(8) 0.55492(8) 0.43538(4) 0.0434(2) Uani 1 1 d .
O2 O 0.6020(6) 0.5556(5) -0.0329(3) 0.0533(12) Uani 1 1 d .
O4 O 0.5896(5) 0.4626(6) 0.5388(3) 0.0525(11) Uani 1 1 d .
O3 O 0.6535(6) 0.7491(6) 0.4060(4) 0.0605(13) Uani 1 1 d .
O1 O 0.4610(6) 0.7293(5) 0.0977(4) 0.0683(15) Uani 1 1 d .
N2 N 0.8390(6) 0.6389(6) 0.4979(3) 0.0479(13) Uani 1 1 d .
N1 N 0.6890(6) 0.8368(6) 0.0129(3) 0.0462(12) Uani 1 1 d .
C22 C 0.8633(7) 0.5595(7) 0.5627(4) 0.0452(14) Uani 1 1 d .
C2 C 0.6263(8) 0.9938(8) 0.0923(4) 0.0518(16) Uani 1 1 d .
C11 C 0.9024(9) 0.8724(9) -0.1461(5) 0.0625(19) Uani 1 1 d .
H11 H 0.9729 0.9454 -0.1700 0.075 Uiso 1 1 calc R
C21 C 0.9533(8) 0.7499(9) 0.4788(5) 0.0573(18) Uani 1 1 d .
H21 H 1.0567 0.7708 0.5045 0.069 Uiso 1 1 calc R
C23 C 0.7255(8) 0.4692(8) 0.5847(4) 0.0442(14) Uani 1 1 d .
C13 C 0.7497(7) 0.8088(7) -0.0493(4) 0.0439(14) Uani 1 1 d .
C12 C 0.8530(8) 0.9176(8) -0.0867(5) 0.0573(18) Uani 1 1 d .
H12 H 0.8882 1.0211 -0.0710 0.069 Uiso 1 1 calc R
C16 C 0.9317(8) 0.8439(8) 0.4202(5) 0.0541(17) Uani 1 1 d .
C7 C 0.6995(8) 0.9666(8) 0.0343(5) 0.0538(17) Uani 1 1 d .
H7 H 0.7584 1.0486 0.0106 0.065 Uiso 1 1 calc R
C27 C 1.0049(8) 0.5660(9) 0.6059(5) 0.063(2) Uani 1 1 d .
H27 H 1.0976 0.6253 0.5914 0.076 Uiso 1 1 calc R
C15 C 0.7856(8) 0.8429(8) 0.3893(4) 0.0493(15) Uani 1 1 d .
C1 C 0.5105(9) 0.8770(8) 0.1196(5) 0.0552(18) Uani 1 1 d .
C8 C 0.6982(7) 0.6542(7) -0.0738(4) 0.0432(14) Uani 1 1 d .
C9 C 0.7455(9) 0.6091(8) -0.1359(5) 0.0546(17) Uani 1 1 d .
H9 H 0.7083 0.5059 -0.1537 0.066 Uiso 1 1 calc R
C24 C 0.7303(9) 0.3911(9) 0.6502(5) 0.0581(18) Uani 1 1 d .
H24 H 0.6389 0.3336 0.6661 0.070 Uiso 1 1 calc R
C10 C 0.8483(9) 0.7193(9) -0.1708(5) 0.0603(19) Uani 1 1 d .
H10 H 0.8819 0.6900 -0.2119 0.072 Uiso 1 1 calc R
C25 C 0.8736(10) 0.4000(10) 0.6919(5) 0.071(2) Uani 1 1 d .
H25 H 0.8774 0.3467 0.7355 0.085 Uiso 1 1 calc R
C20 C 0.7843(10) 0.9516(9) 0.3388(5) 0.0621(19) Uani 1 1 d .
H20 H 0.6897 0.9538 0.3178 0.075 Uiso 1 1 calc R
C6 C 0.4350(10) 0.9151(10) 0.1706(5) 0.066(2) Uani 1 1 d .
H6 H 0.3549 0.8382 0.1879 0.079 Uiso 1 1 calc R
C19 C 0.9177(11) 1.0538(9) 0.3197(5) 0.070(2) Uani 1 1 d .
H19 H 0.9132 1.1236 0.2858 0.084 Uiso 1 1 calc R
C18 C 1.0591(11) 1.0529(10) 0.3508(6) 0.076(2) Uani 1 1 d .
H18 H 1.1502 1.1224 0.3380 0.091 Uiso 1 1 calc R
C17 C 1.0657(10) 0.9501(11) 0.4006(6) 0.075(2) Uani 1 1 d .
H17 H 1.1620 0.9514 0.4218 0.090 Uiso 1 1 calc R
C5 C 0.4801(11) 1.0661(10) 0.1947(5) 0.073(2) Uani 1 1 d .
H5 H 0.4311 1.0900 0.2292 0.087 Uiso 1 1 calc R
C3 C 0.6650(11) 1.1456(9) 0.1174(6) 0.074(2) Uani 1 1 d .
H3 H 0.7400 1.2240 0.0981 0.089 Uiso 1 1 calc R
C26 C 1.0096(10) 0.4860(11) 0.6699(6) 0.073(2) Uani 1 1 d .
H26 H 1.1047 0.4902 0.6980 0.088 Uiso 1 1 calc R
C4 C 0.5950(12) 1.1814(10) 0.1694(6) 0.081(3) Uani 1 1 d .
H4 H 0.6254 1.2829 0.1871 0.097 Uiso 1 1 calc R
C28 C 0.5392(10) 0.3997(10) 0.3421(5) 0.068(2) Uani 1 1 d .
H28A H 0.6311 0.3966 0.3346 0.102 Uiso 1 1 calc R
H28B H 0.4884 0.4237 0.2934 0.102 Uiso 1 1 calc R
H28C H 0.4662 0.3017 0.3519 0.102 Uiso 1 1 calc R
C14 C 0.7406(11) 0.6505(10) 0.1642(5) 0.072(2) Uani 1 1 d .
H14A H 0.8012 0.7507 0.1972 0.108 Uiso 1 1 calc R
H14B H 0.8110 0.6233 0.1462 0.108 Uiso 1 1 calc R
H14C H 0.6859 0.5775 0.1963 0.108 Uiso 1 1 calc R
Cl1 Cl 0.0312(6) 0.6231(7) 0.0601(3) 0.185(2) Uani 1 1 d .
Cl2 Cl 0.5522(7) 0.0798(7) 0.4364(4) 0.184(2) Uani 1 1 d .
C1S C -0.060(2) 0.468(3) 0.0163(16) 0.093(7) Uani 0.50 1 d P
C2S C 0.510(3) 0.069(3) 0.518(2) 0.117(9) Uani 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ga1 C14 113.0(3) . .
O1 Ga1 O2 90.1(2) . 2_665
C14 Ga1 O2 110.5(3) . 2_665
O1 Ga1 O2 137.7(3) . .
C14 Ga1 O2 109.2(3) . .
O2 Ga1 O2 72.6(2) 2_665 .
O1 Ga1 N1 89.1(2) . .
C14 Ga1 N1 111.7(3) . .
O2 Ga1 N1 134.3(2) 2_665 .
O2 Ga1 N1 77.7(2) . .
O3 Ga2 C28 112.9(3) . .
O3 Ga2 O4 90.6(2) . 2_666
C28 Ga2 O4 109.0(3) . 2_666
O3 Ga2 O4 136.4(2) . .
C28 Ga2 O4 110.5(3) . .
O4 Ga2 O4 72.6(2) 2_666 .
O3 Ga2 N2 89.2(2) . .
C28 Ga2 N2 110.9(3) . .
O4 Ga2 N2 136.6(2) 2_666 .
O4 Ga2 N2 78.0(2) . .
C8 O2 Ga1 132.4(4) . 2_665
C8 O2 Ga1 116.1(4) . .
Ga1 O2 Ga1 107.4(2) 2_665 .
C23 O4 Ga2 133.5(4) . 2_666
C23 O4 Ga2 115.7(4) . .
Ga2 O4 Ga2 107.40(19) 2_666 .
C15 O3 Ga2 125.4(4) . .
C1 O1 Ga1 124.5(5) . .
C21 N2 C22 123.3(6) . .
C21 N2 Ga2 123.3(5) . .
C22 N2 Ga2 113.4(4) . .
C7 N1 C13 123.7(6) . .
C7 N1 Ga1 122.8(5) . .
C13 N1 Ga1 113.4(4) . .
C27 C22 C23 118.9(6) . .
C27 C22 N2 127.9(6) . .
C23 C22 N2 113.2(5) . .
C1 C2 C3 118.6(7) . .
C1 C2 C7 123.4(6) . .
C3 C2 C7 117.8(8) . .
C12 C11 C10 120.3(7) . .
N2 C21 C16 124.2(6) . .
O4 C23 C24 122.9(6) . .
O4 C23 C22 116.5(6) . .
C24 C23 C22 120.5(6) . .
C8 C13 C12 119.0(6) . .
C8 C13 N1 114.0(6) . .
C12 C13 N1 127.0(6) . .
C11 C12 C13 120.1(7) . .
C17 C16 C15 119.6(7) . .
C17 C16 C21 117.2(7) . .
C15 C16 C21 122.8(7) . .
N1 C7 C2 124.5(7) . .
C26 C27 C22 120.8(7) . .
O3 C15 C20 118.9(7) . .
O3 C15 C16 123.9(7) . .
C20 C15 C16 117.2(7) . .
O1 C1 C2 123.7(7) . .
O1 C1 C6 117.3(7) . .
C2 C1 C6 119.0(7) . .
O2 C8 C9 123.9(6) . .
O2 C8 C13 115.6(6) . .
C9 C8 C13 120.4(6) . .
C10 C9 C8 119.0(7) . .
C23 C24 C25 119.0(7) . .
C9 C10 C11 121.1(7) . .
C26 C25 C24 121.1(8) . .
C19 C20 C15 122.0(8) . .
C5 C6 C1 119.9(9) . .
C20 C19 C18 119.7(8) . .
C17 C18 C19 120.1(8) . .
C18 C17 C16 121.4(8) . .
C4 C5 C6 121.6(8) . .
C4 C3 C2 121.8(9) . .
C25 C26 C27 119.7(7) . .
C5 C4 C3 119.1(8) . .
C1S Cl1 C1S 48.9(12) . 2_565
C2S Cl2 C2S 52.2(13) . 2_656
Cl1 C1S C1S 76.1(19) . 2_565
Cl1 C1S Cl1 131.1(12) . 2_565
C1S C1S Cl1 54.9(19) 2_565 2_565
C2S C2S Cl2 67(2) 2_656 .
C2S C2S Cl2 61(2) 2_656 2_656
Cl2 C2S Cl2 127.8(13) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 O1 1.891(5) .
Ga1 C14 1.930(9) .
Ga1 O2 1.984(5) 2_665
Ga1 O2 2.018(4) .
Ga1 N1 2.059(6) .
Ga2 O3 1.887(5) .
Ga2 C28 1.937(8) .
Ga2 O4 1.995(4) 2_666
Ga2 O4 2.013(5) .
Ga2 N2 2.050(5) .
O2 C8 1.360(8) .
O2 Ga1 1.984(5) 2_665
O4 C23 1.357(7) .
O4 Ga2 1.995(4) 2_666
O3 C15 1.312(8) .
O1 C1 1.329(8) .
N2 C21 1.284(9) .
N2 C22 1.418(9) .
N1 C7 1.286(8) .
N1 C13 1.408(8) .
C22 C27 1.391(9) .
C22 C23 1.390(9) .
C2 C1 1.392(11) .
C2 C3 1.405(9) .
C2 C7 1.436(10) .
C11 C12 1.364(11) .
C11 C10 1.378(11) .
C21 C16 1.439(11) .
C23 C24 1.385(9) .
C13 C8 1.396(9) .
C13 C12 1.397(9) .
C16 C17 1.385(11) .
C16 C15 1.412(9) .
C27 C26 1.375(12) .
C15 C20 1.410(10) .
C1 C6 1.412(10) .
C8 C9 1.387(9) .
C9 C10 1.374(10) .
C24 C25 1.387(10) .
C25 C26 1.369(12) .
C20 C19 1.366(12) .
C6 C5 1.375(11) .
C19 C18 1.378(13) .
C18 C17 1.368(12) .
C5 C4 1.362(13) .
C3 C4 1.371(13) .
Cl1 C1S 1.44(2) .
Cl1 C1S 1.71(3) 2_565
Cl2 C2S 1.53(3) .
Cl2 C2S 1.62(3) 2_656
C1S C1S 1.33(4) 2_565
C1S Cl1 1.71(3) 2_565
C2S C2S 1.39(4) 2_656
C2S Cl2 1.62(3) 2_656
