α-Diimine homologues of cisplatin: synthesis, speciation in DMSO/water and cytotoxicity
Biancalana, Lorenzo; Batchelor, Lucinda K.; Dyson, Paul J.; Zacchini, Stefano; Schoch, Silvia; Pampaloni, Guido; Marchetti, Fabio; New Journal of Chemistry 42 (2018) 17453–; doi:10.1039/C8NJ04195D

data_7057760
_publ_section_title
;
 \a-Diimine homologues of cisplatin: synthesis, speciation in DMSO/water
 and cytotoxicity
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17453
_journal_paper_doi               10.1039/C8NJ04195D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C18 H20 Cl2 N2 O3 Pt'
_chemical_formula_weight         578.35
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-25 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.5760(4)
_cell_length_b                   14.2795(6)
_cell_length_c                   24.2119(10)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.357
_cell_measurement_theta_min      2.5395
_cell_volume                     3656.5(3)
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41664
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.682
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.988
_exptl_absorpt_correction_T_max  0.5624
_exptl_absorpt_correction_T_min  0.3887
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1370 (selected reflections only, before parameter refinement)
 R(int) =  0.0641 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_description       plate
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.943
_refine_diff_density_min         -3.032
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3234
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0653
_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^)+(0.0147P)^2^+104.7840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2685
_reflns_number_total             3234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04195d2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7057760--7057761.cif.'
_cod_database_code               7057760
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.380
_shelx_estimated_absorpt_t_max   0.474
_shelx_res_checksum              181
_shelx_hkl_checksum              59888