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_4337862
_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        dimethylformamide
_chemical_formula_moiety         'C7 H14 Cl2 N2 Pt, C3 H7 N O'
_chemical_formula_sum            'C10 H21 Cl2 N3 O Pt'
_chemical_formula_weight         465.29
_chemical_name_systematic
;
 N,N'-3,7-diazabicyclo[3.3.1]nonane-dichloro-platinum(ii) dimethylformamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                CUI-CA-103-01
_audit_creation_date             2012-02-08
_cell_angle_alpha                91.573(2)
_cell_angle_beta                 94.723(2)
_cell_angle_gamma                92.842(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4029(7)
_cell_length_b                   6.7311(8)
_cell_length_c                   16.8847(19)
_cell_measurement_reflns_used    26539
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.55
_cell_measurement_theta_min      3.51
_cell_volume                     723.98(14)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material
;
 OLEX2: a complete structure solution, refinement and analysis program.
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX-II'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26539
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         36.55
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.049
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.731
_refine_diff_density_min         -4.394
_refine_diff_density_rms         0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         6699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0168P)^2^+7.1293P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                6318
_reflns_number_total             6699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402737f_si_002.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 4337861--4337865.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337862