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_4337861
_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        N-methyl-formamide
_chemical_formula_moiety         'C7 H14 Cl2 N2 Pt'
_chemical_formula_sum            'C7 H14 Cl2 N2 Pt'
_chemical_formula_weight         392.19
_chemical_name_systematic
;
 N,N'-3,7-diazabicyclo[3.3.1]nonane-dichloro-platinum(ii)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                CUI-CA-162-01
_audit_creation_date             2012-02-07
_cell_angle_alpha                90.00
_cell_angle_beta                 91.753(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7990(12)
_cell_length_b                   7.0659(8)
_cell_length_c                   12.1075(5)
_cell_measurement_reflns_used    47249
_cell_measurement_temperature    100
_cell_measurement_theta_max      38.9992
_cell_measurement_theta_min      2.8724
_cell_volume                     1008.94(16)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43573
_diffrn_reflns_theta_full        39.20
_diffrn_reflns_theta_max         39.20
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    14.385
_exptl_absorpt_correction_T_max  0.33553
_exptl_absorpt_correction_T_min  0.08874
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.582
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.201
_refine_diff_density_min         -2.246
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         5926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0092P)^2^+1.7995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0335
_refine_ls_wR_factor_ref         0.0343
_reflns_number_gt                5395
_reflns_number_total             5926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402737f_si_002.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 4337861--4337865.cif.'
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4337861