Contrasting Chemistry of cis- and trans-Platinum(II) Diamine Anticancer Compounds: Hydrolysis Studies of Picoline Complexes
Geraldine McGowan; Simon Parsons; Peter J. Sadler; Inorganic Chemistry 44 (2005) 7459–7467; doi:10.1021/ic050763t

data_4309751
_publ_section_title
;
Contrasting Chemistry of cis- and trans-Platinum(II) Diamine Anticancer
Compounds: Hydrolysis Studies of Picoline Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7459
_journal_page_last               7467
_journal_paper_doi               10.1021/ic050763t
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '[Pt(3-Me-Pyr)(NH3)Cl2]'
_chemical_formula_sum            'C6 H10 Cl2 N2 Pt'
_chemical_formula_weight         376.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.506(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.5867(2)
_cell_length_b                   22.8583(7)
_cell_length_c                   9.8514(3)
_cell_measurement_reflns_used    7138
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2
_cell_volume                     1929.99(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       omega
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13928
_diffrn_reflns_theta_full        28.62
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    15.034
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.401
_exptl_absorpt_correction_type   'Multiscan + Spherical'
_exptl_absorpt_process_details
;
Sadabs + absorb (WinGX)
Spherical correction details:
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
_exptl_absorpt_correction_T_min  0.0520
_exptl_absorpt_correction_T_max  0.0773
_exptl_absorpt_correction_T_ave  0.0649
_exptl_absorpt_coefficient_mu    15.034
_exptl_crystal_size_rad          0.1500
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.313
_refine_diff_density_min         -2.220
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    'riding/rotating group'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+11.6275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                4034
_reflns_number_total             4576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050763tsi20050513_060137.cif
_cod_data_source_block           gmpjs2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom/difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4309751