Synthesis, Characterization, and Structure of [{PtMe3(9-MeA)}3] (9-MeAH = 9-Methyladenine): A Cyclic Trimeric Platinum(IV) Complex with a Nucleobase
Xuhui Zhu; Eduard Rusanov; Ralph Kluge; Harry Schmidt; Dirk Steinborn; Inorganic Chemistry 41 (2002) 2667–2671; doi:10.1021/ic0110530

data_4317976
_publ_section_title
;
 Synthesis, Characterization, and Structure of [{PtMe3(9-MeA)}3] (9-MeAH =
 9-Methyladenine): A Cyclic Trimeric Platinum(IV) Complex with a
 Nucleobase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2667
_journal_page_last               2671
_journal_paper_doi               10.1021/ic0110530
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C30 H51 N15 O Pt3'
_chemical_formula_weight         1223.13
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.583(2)
_cell_length_b                   18.980(4)
_cell_length_c                   21.417(4)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.14
_cell_volume                     3871.5(14)
_computing_cell_refinement       'STOE-IPDS Software'
_computing_data_collection       'STOE-IPDS Software'
_computing_data_reduction        'STOE-IPDS Software'
_computing_molecular_graphics    Siemens-SHELXTL
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       STOE-IPDS
_diffrn_measurement_method       '\f oscillation'
_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  0.1470
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28694
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 'every image '
_diffrn_standards_interval_time  'every image '
_diffrn_standards_number         '200  for each image'
_exptl_absorpt_coefficient_mu    10.859
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_description       prism
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.769
_refine_diff_density_min         -3.074
_refine_diff_density_rms         0.312
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.991
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_obs          0.0716
_refine_ls_shift/esd_max         -0.024
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+117.9184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1783
_refine_ls_wR_factor_obs         0.1546
_reflns_number_observed          5427
_reflns_number_total             7220
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0110530_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+117.9184P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+117.9184P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4317976