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_7715080
_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         'C9 H18 Ga N3 S6'
_chemical_formula_sum            'C9 H18 Ga N3 S6'
_chemical_formula_weight         430.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-12-18
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Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
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_audit_update_record
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2023-12-20 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.711(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.0141(4)
_cell_length_b                   14.1126(3)
_cell_length_c                   30.8701(8)
_cell_measurement_reflns_used    10470
_cell_measurement_temperature    175(4)
_cell_measurement_theta_max      29.4890
_cell_measurement_theta_min      2.5020
_cell_volume                     7135.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_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)
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_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)
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_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      175(4)
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_details
;
  1 omega   19.00   87.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509   57.0000  120.0000 136

  2 omega   41.00   78.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509  179.0000   60.0000 74

  3 omega   -1.00   92.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509   38.0000 -120.0000 186

  4 omega  -24.00   18.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1072  -99.0000 -120.0000 84

  5 omega  -49.00   41.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9509  -57.0000  120.0000 180

  6 omega  -68.00  -20.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1072  110.0000 -101.0000 96

  7 omega  -89.00    1.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1072  -57.0000    0.0000 180
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0233845000
_diffrn_orient_matrix_UB_12      -0.0422131000
_diffrn_orient_matrix_UB_13      -0.0047810000
_diffrn_orient_matrix_UB_21      0.0349495000
_diffrn_orient_matrix_UB_22      -0.0250344000
_diffrn_orient_matrix_UB_23      -0.0020504000
_diffrn_orient_matrix_UB_31      0.0102942000
_diffrn_orient_matrix_UB_32      -0.0108650000
_diffrn_orient_matrix_UB_33      0.0233003000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            34326
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        27.010
_diffrn_reflns_theta_max         29.788
_diffrn_reflns_theta_min         2.141
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3520
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-hexane / dichloromethane'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         9079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6911
_reflns_number_total             9079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03552b2.cif
_cod_data_source_block           e_611
_cod_depositor_comments
'Adding full bibliography for 7715079--7715083.cif.'
_cod_database_code               7715080
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              5493
_olex2_submission_special_instructions 'No special instructions were received'