A highly efficient and selective antitumor agent based on a glucoconjugated carbene platinum(ii) complex.
Annunziata, Alfonso; Cucciolito, Maria Elena; Esposito, Roberto; Imbimbo, Paola; Petruk, Ganna; Ferraro, Giarita; Pinto, Valerio; Tuzi, Angela; Monti, Daria Maria; Merlino, Antonello; Ruffo, Francesco; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7794–7800; doi:10.1039/c9dt01614g

data_7049886
_publ_section_title
;
 A highly efficient and selective antitumor agent based on a
 glucoconjugated carbene platinum(ii) complex.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7794
_journal_page_last               7800
_journal_paper_doi               10.1039/c9dt01614g
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C35 H43 N4 O9 Pt, C F3 O3 S'
_chemical_formula_sum            'C36 H43 F3 N4 O12 Pt S'
_chemical_formula_weight         1007.89
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-21 deposited with the CCDC.    2019-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.170(2)
_cell_length_b                   17.362(5)
_cell_length_c                   17.639(6)
_cell_measurement_reflns_used    140
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.530
_cell_measurement_theta_min      3.017
_cell_volume                     4033.3(19)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 2002)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR97 (Altomare et al. 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0391
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23099
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.656
_diffrn_reflns_theta_min         2.590
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.610
_exptl_absorpt_correction_T_max  0.8456
_exptl_absorpt_correction_T_min  0.4939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS(Bruker 2002)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.046(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0222P)^2^+6.2475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.709
_reflns_Friedel_fraction_full    0.912
_reflns_Friedel_fraction_max     0.838
_reflns_number_gt                7423
_reflns_number_total             8502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01614g2.cif
_cod_data_source_block           1PtGlu
_cod_depositor_comments          'Adding full bibliography for 7049886.cif.'
_cod_database_code               7049886
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.266
_shelx_estimated_absorpt_t_max   0.761
_shelx_res_checksum              2827