Synthesis, Crystal Structure, and Luminescent Properties of a Binuclear Gallium Complex with Mixed Ligands
Juan Qiao; Li D. Wang; Lian Duan; Yang Li; De Q. Zhang; Yong Qiu; Inorganic Chemistry 43 (2004) 5096–5102; doi:10.1021/ic049603s

data_4311438
_publ_contact_author
;
Yong Qiu
;
_publ_contact_author_address
;
Dr Yong Qiu
organic optoelectronic Laboratory
Chemistry Department
Tsinghua University
Beijing
100084
P.R.China
;
_publ_contact_author_email       'qiuy@mail.tsinghua.edu.cn '
_publ_contact_author_fax         '0086 010 62795137 '
_publ_contact_author_phone       '0086 010 62788802 '
_publ_section_title
;
 Synthesis, Crystal Structure, and Luminescent Properties of a Binuclear
 Gallium Complex with Mixed Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5096
_journal_page_last               5102
_journal_paper_doi               10.1021/ic049603s
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
;
(Ga (C9 H6 N O) (O C6 H5 CH N C6 H5 O))2
;
_chemical_formula_sum            'C44 H30 Ga2 N4 O6'
_chemical_formula_weight         850.16
_chemical_name_systematic
;
dimer of (salicylidene o-hydoxyanillino)(8-hydroxy-
quinolino)gallium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                103.461(15)
_cell_angle_beta                 100.070(7)
_cell_angle_gamma                96.107(18)
_cell_formula_units_Z            2
_cell_length_a                   11.357(3)
_cell_length_b                   12.945(3)
_cell_length_c                   12.947(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.2
_cell_measurement_theta_min      3.3
_cell_volume                     1801.0(8)
_computing_cell_refinement       'XSCANS (Bruker, 1997)'
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'XSCANS (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldick, 1995)'
_computing_publication_material  'SHELXTL (Sheldick, 1995)'
_computing_structure_refinement  'SHELXTL (Sheldick, 1995)'
_computing_structure_solution    'SHELXTL (Sheldick, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.1282
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6655
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        +-4.1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  0.41724
_exptl_absorpt_correction_T_min  0.35017
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, et al., 1968'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0007(2)
_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   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0010P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                3188
_reflns_number_total             6281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049603ssi20040608_090236.cif
_cod_data_source_block           qiaoj-1
_cod_original_cell_volume        1801.1(7)
_cod_database_code               4311438