Bispidine Analogues of Cisplatin, Carboplatin, and Oxaliplatin. Synthesis, Structures, and Cytotoxicity.
Cui, Huiling; Goddard, Richard; Pörschke, Klaus-Richard; Hamacher, Alexandra; Kassack, Matthias U.; Inorganic chemistry 53 (2014) 3371–; doi:10.1021/ic402737f

data_4337863
_publ_section_title
;
 Bispidine Analogues of Cisplatin, Carboplatin, and Oxaliplatin.
 Synthesis, Structures, and Cytotoxicity.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3371
_journal_paper_doi               10.1021/ic402737f
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        water
_chemical_formula_moiety         'C7 H14 Cl2 N2 Pt, 3(H2 O)'
_chemical_formula_sum            'C7 H20 Cl2 N2 O3 Pt'
_chemical_formula_weight         446.24
_chemical_name_systematic
;
 N,N'-3,7-diazabicyclo[3.3.1]nonane-dichloro-platinum(ii) trihydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                CUI-CA-144-01
_audit_creation_date             2012-06-13
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5643(8)
_cell_length_b                   12.4656(12)
_cell_length_c                   8.8240(6)
_cell_measurement_reflns_used    33444
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.9996
_cell_measurement_theta_min      2.8194
_cell_volume                     1272.03(17)
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'
_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0106
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30340
_diffrn_reflns_theta_full        33.15
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         4.37
_exptl_absorpt_coefficient_mu    11.442
_exptl_absorpt_correction_T_max  0.50642
_exptl_absorpt_correction_T_min  0.04427
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.330
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.649
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.307
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         2512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.307
_refine_ls_R_factor_all          0.0123
_refine_ls_R_factor_gt           0.0116
_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^)+(0.0088P)^2^+1.0376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0281
_refine_ls_wR_factor_ref         0.0284
_reflns_number_gt                2460
_reflns_number_total             2512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402737f_si_002.cif
_cod_data_source_block           1c
_cod_depositor_comments
'Adding full bibliography for 4337861--4337865.cif.'
_cod_original_sg_symbol_Hall     '-p 2ac 2n'
_cod_original_sg_symbol_H-M      'p n m a'
_cod_database_code               4337863