Synthesis, characterization and <i>in vitro</i> cytotoxicity of gallium(III)-dithiocarbamate complexes.
Salvarese, Nicola; Morellato, Nicolò; Gobbi, Carolina; Gandin, Valentina; De Franco, Michele; Marzano, Cristina; Dolmella, Alessandro; Bolzati, Cristina; Dalton transactions (Cambridge, England : 2003) 53 (2024) 4526–4543; doi:10.1039/d3dt03552b

data_7715083
_publ_section_title
;
 Synthesis, characterization and <i>in vitro</i> cytotoxicity of
 gallium(III)-dithiocarbamate complexes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4526
_journal_page_last               4543
_journal_paper_doi               10.1039/d3dt03552b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C27 H54 Ga N3 O6 S6'
_chemical_formula_sum            'C27 H54 Ga N3 O6 S6'
_chemical_formula_weight         778.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-11-11
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_audit_update_record
;
2023-10-23 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                102.8698(18)
_cell_angle_beta                 100.4319(19)
_cell_angle_gamma                94.3380(14)
_cell_formula_units_Z            2
_cell_length_a                   10.03891(18)
_cell_length_b                   13.4326(2)
_cell_length_c                   15.1709(4)
_cell_measurement_reflns_used    10712
_cell_measurement_temperature    172.8(5)
_cell_measurement_theta_max      29.3100
_cell_measurement_theta_min      2.6950
_cell_volume                     1947.02(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      172.8(5)
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.8860
_diffrn_measurement_details
;
  1 omega  -10.00   65.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509   77.0000 -120.0000 150

  2 omega   -6.00   92.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509   38.0000   30.0000 196

  3 omega   35.00   61.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509  179.0000 -120.0000 52

  4 omega    9.00   62.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509  -99.0000  120.0000 106

  5 omega  -40.00   54.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509    0.0000 -180.0000 188

  6 omega  -20.00    6.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1072  -99.0000    0.0000 52

  7 omega  -17.00   62.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509  -99.0000  -30.0000 158

  8 omega   -6.00   66.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509   38.0000 -150.0000 144

  9 omega  -50.00    1.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509  -77.0000   90.0000 102

 10 omega  -52.00  -26.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509  -19.0000   90.0000 52

 11 omega   31.00   61.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509  -19.0000   90.0000 60

 12 omega  -25.00   43.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509  -38.0000  -30.0000 136

 13 omega  -19.00   22.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1072  -99.0000   30.0000 82

 14 omega  -83.00  -28.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1072  133.0000  142.0000 110
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0085533000
_diffrn_orient_matrix_UB_12      -0.0543951000
_diffrn_orient_matrix_UB_13      -0.0154434000
_diffrn_orient_matrix_UB_21      0.0116722000
_diffrn_orient_matrix_UB_22      -0.0042211000
_diffrn_orient_matrix_UB_23      0.0464817000
_diffrn_orient_matrix_UB_31      -0.0709126000
_diffrn_orient_matrix_UB_32      -0.0008699000
_diffrn_orient_matrix_UB_33      -0.0006651000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32664
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         29.83
_diffrn_reflns_theta_min         2.26
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0.0(1)
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         9898
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+1.4780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                8195
_reflns_number_total             9898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt03552b2.cif
_cod_data_source_block           exp_615
_cod_depositor_comments
'Adding full bibliography for 7715079--7715083.cif.'
_cod_database_code               7715083