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_7715082
_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         'C18 H30 Ga N3 S6'
_chemical_formula_sum            'C18 H30 Ga N3 S6'
_chemical_formula_weight         550.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-11-07
_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                90.00
_cell_angle_beta                 100.562(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2161(6)
_cell_length_b                   11.9598(4)
_cell_length_c                   15.9645(9)
_cell_measurement_reflns_used    4496
_cell_measurement_temperature    129.8(3)
_cell_measurement_theta_max      31.9850
_cell_measurement_theta_min      2.3130
_cell_volume                     2480.6(2)
_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      129.8(3)
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9305
_diffrn_measurement_details
;
  1 omega  -43.00   47.00   0.2500    5.8700
omega____ theta____ kappa____ phi______ frames
    -       26.1072  -57.0000  -90.0000 360

  2 omega   34.00   87.00   0.2500    5.8700
omega____ theta____ kappa____ phi______ frames
    -       26.1072  179.0000  -60.0000 212

  3 omega  -41.00   52.00   0.2500    5.8700
omega____ theta____ kappa____ phi______ frames
    -       26.1072  -38.0000    0.0000 372

  4 omega   -4.00   96.00   0.2500    5.8700
omega____ theta____ kappa____ phi______ frames
    -       26.1072   77.0000   30.0000 400

  5 omega    6.00   95.00   0.2500    5.8700
omega____ theta____ kappa____ phi______ frames
    -       26.1072   57.0000 -180.0000 356

  6 omega -102.00  -77.00   0.2500    5.8700
omega____ theta____ kappa____ phi______ frames
    -      -26.2634 -179.0000   30.0000 100

  7 omega  -95.00   -5.00   0.2500    5.8700
omega____ theta____ kappa____ phi______ frames
    -      -26.2634  -57.0000  -90.0000 360
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0252895000
_diffrn_orient_matrix_UB_12      0.0317663000
_diffrn_orient_matrix_UB_13      -0.0351599000
_diffrn_orient_matrix_UB_21      0.0484161000
_diffrn_orient_matrix_UB_22      0.0155808000
_diffrn_orient_matrix_UB_23      -0.0095973000
_diffrn_orient_matrix_UB_31      -0.0010607000
_diffrn_orient_matrix_UB_32      -0.0476401000
_diffrn_orient_matrix_UB_33      -0.0266317000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31922
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         32.29
_diffrn_reflns_theta_min         2.14
_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    1.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66025
_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    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         8186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0415P)^2^+0.4333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                5526
_reflns_number_total             8186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt03552b2.cif
_cod_data_source_block           exp_573
_cod_depositor_comments
'Adding full bibliography for 7715079--7715083.cif.'
_cod_database_code               7715082