Chemical, radiochemical and biological studies of new gallium(iii) complexes with hexadentate chelators.
Silva, Francisco; Campello, Maria Paula C.; Gano, Lurdes; Fernandes, Célia; Santos, Isabel C.; Santos, Isabel; Ascenso, José R; João Ferreira, M; Paulo, António; Dalton transactions (Cambridge, England : 2003) 44 (2015) 3342–3355; doi:10.1039/c4dt02274b

data_7033519
_publ_section_title
;
 Chemical, radiochemical and biological studies of new gallium(iii)
 complexes with hexadentate chelators.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3342
_journal_page_last               3355
_journal_paper_doi               10.1039/c4dt02274b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C26 H33 Ga N5 O3, Cl O4, C H4 O'
_chemical_formula_sum            'C27 H37 Cl Ga N5 O8'
_chemical_formula_weight         664.79
_chemical_name_systematic
;
 ?
;
_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                78.3470(10)
_cell_angle_beta                 80.9430(10)
_cell_angle_gamma                86.333(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3515(2)
_cell_length_b                   9.8243(3)
_cell_length_c                   18.2097(5)
_cell_measurement_reflns_used    4909
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.47
_cell_volume                     1444.23(7)
_computing_cell_refinement       'Bruker SMART, (Bruker, 2005)'
_computing_data_collection       'Bruker SMART, (Bruker, 2005)'
_computing_data_reduction        'Bruker SAINT, (Bruker, 2005)'
_computing_molecular_graphics    ORTEP3(Farrugia,1997)
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15192
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.9676
_exptl_absorpt_correction_T_min  0.8095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0641P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                3630
_reflns_number_total             5017
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt02274b2.cif
_cod_data_source_block           gal1
_cod_depositor_comments
'Adding full bibliography for 7033519--7033522.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033519