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_7715081
_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         'C21 H42 Ga N3 S6'
_chemical_formula_sum            'C21 H42 Ga N3 S6'
_chemical_formula_weight         598.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-11-07
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Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
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_audit_update_record
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2023-10-23 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.130(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3567(7)
_cell_length_b                   17.1715(14)
_cell_length_c                   17.2231(14)
_cell_measurement_reflns_used    2839
_cell_measurement_temperature    142.9(2)
_cell_measurement_theta_max      29.3960
_cell_measurement_theta_min      3.2730
_cell_volume                     3062.9(4)
_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
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
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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      142.9(2)
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.9462
_diffrn_measured_fraction_theta_max 0.8122
_diffrn_measurement_details
;
  1 omega  -10.00   90.00   0.2500    9.0300
omega____ theta____ kappa____ phi______ frames
    -       21.1112   19.0000   60.0000 400

  2 omega  -98.00  -73.00   0.2500    9.0300
omega____ theta____ kappa____ phi______ frames
    -      -21.2674  179.0000 -120.0000 100

  3 omega  -51.00   35.00   0.2500    9.0300
omega____ theta____ kappa____ phi______ frames
    -       21.1112  -38.0000   30.0000 344

  4 omega   -9.00   91.00   0.2500    9.0300
omega____ theta____ kappa____ phi______ frames
    -       21.1112   77.0000  150.0000 400
;
_diffrn_measurement_device_type  'Gemini EOS'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0190681000
_diffrn_orient_matrix_UB_12      0.0396201000
_diffrn_orient_matrix_UB_13      -0.0004958000
_diffrn_orient_matrix_UB_21      0.0137346000
_diffrn_orient_matrix_UB_22      0.0018042000
_diffrn_orient_matrix_UB_23      -0.0403217000
_diffrn_orient_matrix_UB_31      -0.0643477000
_diffrn_orient_matrix_UB_32      -0.0113487000
_diffrn_orient_matrix_UB_33      -0.0085592000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_unetI/netI     0.1363
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19381
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.40
_diffrn_reflns_theta_min         2.30
_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    1.321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57020
_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    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.259
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         7532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.0764
_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^)+(0.0770P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.2061
_reflns_number_gt                4201
_reflns_number_total             7532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt03552b2.cif
_cod_data_source_block           exp_562
_cod_depositor_comments
'Adding full bibliography for 7715079--7715083.cif.'
_cod_original_cell_volume        3063.0(4)
_cod_database_code               7715081