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_4317977
_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            'C33 H64 N15 O3.5 Pt3'
_chemical_formula_weight         1312.26
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.79(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.955(4)
_cell_length_b                   20.820(4)
_cell_length_c                   19.973(3)
_cell_measurement_reflns_used    8200
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      15.95
_cell_measurement_theta_min      2.15
_cell_volume                     9037(3)
_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  0.1105
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32869
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.15
_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    9.315
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_description       prizm
_exptl_crystal_F_000             5032
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .21
_refine_diff_density_max         1.840
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.981
_refine_ls_goodness_of_fit_obs   1.049
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7796
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.052
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_obs          0.0430
_refine_ls_shift/esd_max         0.049
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1226
_refine_ls_wR_factor_obs         0.1047
_reflns_number_observed          6339
_reflns_number_total             8232
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0110530_2.cif
_cod_data_source_block           2
_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^)+(0.0649P)^2^+0.0000P] 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^)+(0.0649P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        9036.8(27)
_cod_original_formula_sum        'C33 H64 N15 O3.50 Pt3'
_cod_database_code               4317977