Mono- and dinuclear platinum(II) compounds with 5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidine. Structure, cytotoxic activity and reaction with 5′-GMP
Łakomska, Iwona; Kooijman, Huub; Spek, Anthony L.; Shen, Wei-Zheng; Reedijk, Jan; Dalton Transactions  (2009) 10736–10741; doi:10.1039/b912404g

data_7003002
_publ_section_title
;
 Mono- and dinuclear platinum(II) compounds with
 5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidine. Structure, cytotoxic
 activity and reaction with 5&#x2032;-GMP
;
_journal_issue                   48
_journal_name_full               'Dalton Transactions'
_journal_page_first              10736
_journal_page_last               10741
_journal_paper_doi               10.1039/b912404g
_journal_year                    2009
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C14 H16 Cl2 N8 Pt'
_chemical_formula_sum            'C14 H16 Cl2 N8 Pt'
_chemical_formula_weight         562.33
_chemical_name_systematic        ?
_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
_cell_angle_alpha                78.721(10)
_cell_angle_beta                 75.241(10)
_cell_angle_gamma                72.229(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2733(12)
_cell_length_b                   9.3493(12)
_cell_length_c                   12.7502(12)
_cell_measurement_reflns_used    681
_cell_measurement_temperature    150
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      2.0
_cell_volume                     900.7(2)
_computing_cell_refinement       DENZO'
_computing_data_collection
'Locally modified CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11275
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    8.101
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   PLATON/DELABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.029
_refine_diff_density_min         -1.963
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0319P)^2^+1.0765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                3840
_reflns_number_total             4100
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b912404g.txt
_cod_data_source_block           s2166a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               7003002