Platinum-oxazoline complexes as anti-cancer agents: syntheses, characterisation and initial biological studies
Yadav, Paras N.; Beveridge, Ramsay E.; Blay, Jonathan; Boyd, Alaina R.; Chojnacka, Maja W.; Decken, Andreas; Deshpande, Ankur A.; Gardiner, Michael G.; Hambley, Trevor W.; Hughes, Michael J.; Jolly, Leslie; Lavangie, Jacquelyn A.; MacInnis, Timothy D.; McFarland, Sherri A.; New, Elizabeth J.; Gossage, Robert A.; MedChemComm 2 (2011) 274–; doi:10.1039/c0md00211a

data_7112722
_publ_section_title
;
 Platinum-oxazoline complexes as anti-cancer agents: syntheses,
 characterisation and initial biological studies
;
_journal_issue                   4
_journal_name_full               MedChemComm
_journal_page_first              274
_journal_paper_doi               10.1039/c0md00211a
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C11 H14 Cl2 N2 O Pt'
_chemical_formula_sum            'C11 H14 Cl2 N2 O Pt'
_chemical_formula_weight         456.23
_chemical_name_systematic
;
?
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.99(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.525(2)
_cell_length_b                   11.816(3)
_cell_length_c                   17.129(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      14.10
_cell_measurement_theta_min      9.65
_cell_volume                     1300.6(6)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
'X-SEED (Barbour, 2001) and ORTEPIII (Farrugia, 1997)'
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_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  0.1140
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2446
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.10
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        14
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.183
_exptl_absorpt_correction_T_max  0.4281
_exptl_absorpt_correction_T_min  0.3126
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.076
_refine_diff_density_min         -3.273
_refine_diff_density_rms         0.347
_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     160
_refine_ls_number_reflns         2234
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0454
_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^)+(0.1031P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                1916
_reflns_number_total             2234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0md00211a.txt
_cod_data_source_block           c:\docume~1\mgg\mydocu~1\cad4da~1\090rg3\anal
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7112722
_exptl_absorpt_correction_t_ave  0.3732
_diffrn_standards_decay_corr_max 1.512
_diffrn_standards_decay_corr_min 1.000