Synthesis, crystal structures, photoluminescence, electrochemistry and DFT study of aluminium(III) and gallium(III) complexes containing a novel tetradentate Schiff base ligand
Truscott, James Charles; Conradie, Jeanet; Swart, Hendrik C.; Duvenhage, Mart-Marie; Visser, Hendrik Gideon; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619008805

data_2021711
_publ_section_title
;
 Synthesis, crystal structures, photoluminescence, electrochemistry and
 DFT study of aluminium(III) and gallium(III) complexes containing a novel
 tetradentate Schiff base ligand
;
_journal_coeditor_code           QF3029
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619008805
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ga (C22 H18 N2 O4) (H2 O1)2] NO3, C2 H6 O'
_chemical_formula_moiety         'C22 H22 Ga N2 O6, N O3, C2 H6 O'
_chemical_formula_sum            'C24 H28 Ga N3 O10'
_chemical_formula_weight         588.21
_chemical_name_systematic
;Diaqua(6,6'-{(1<i>E</i>,1'<i>E</i>)-[1,2-phenylenebis(azanylylidene)]bis(methanylylidene)}bis(2-methoxyphenolato)-\k^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^)gallium(III) nitrate
ethanol monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                86.818(5)
_cell_angle_beta                 78.871(5)
_cell_angle_gamma                66.124(5)
_cell_formula_units_Z            4
_cell_length_a                   12.399(5)
_cell_length_b                   13.580(5)
_cell_length_c                   16.419(5)
_cell_measurement_reflns_used    11972
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.982
_cell_measurement_theta_min      0.956
_cell_volume                     2479.7(16)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2010)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47407
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.640
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.575
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.226
_refine_diff_density_max         1.836
_refine_diff_density_min         -2.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         11886
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+5.8146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                10426
_reflns_number_total             11972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3029sup1.cif
_cod_data_source_block           16rjt1_0m
_cod_database_code               2021711
_shelx_hkl_checksum              3699
_shelx_res_checksum              15938
_shelxl_version_number           2.013
_cod_database_fobs_code 2021711