Diplatinum(III) Complexes with Four Bridging 1-Methylcytosinato Nucleobases Derived from a Mononuclear trans-(NH3)2PtII Complex and CuII
Jens Müller; Eva Freisinger; Pablo J. Sanz Miguel; Bernhard Lippert; Inorganic Chemistry 42 (2003) 5117–5125; doi:10.1021/ic0343152

data_4314084
_publ_contact_author_address
; Fachbereich Chemie
  Universit\"at Dortmund
  Otto-Hahn-Str. 6
  D-44221 Dortmund
  Germany
;
_publ_contact_author_email       bernhard.lippert@uni-dortmund.de
_publ_contact_author_fax         'Int. code + (231) 755-3797'
_publ_contact_author_name        'Prof. Bernhard Lippert'
_publ_contact_author_phone       '231 755-3840'
_publ_section_title
;
 Diplatinum(III) Complexes with Four Bridging 1-Methylcytosinato
 Nucleobases Derived from a Mononuclear trans-(NH3)2PtII Complex and CuII
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5117
_journal_page_last               5125
_journal_paper_doi               10.1021/ic0343152
_journal_volume                  42
_journal_year                    2003
_chemical_formula_structural     '[(NH3)Pt(1-MeC)4Pt(H2O)](ClO4)2 * 1.875H2O'
_chemical_formula_sum            'C20 H32.75 Cl2 N13 O14.88 Pt2'
_chemical_formula_weight         1154.42
_chemical_name_systematic        ?
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.756(3)
_cell_length_b                   22.756(3)
_cell_length_c                   13.686(3)
_cell_measurement_reflns_used    18824
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.33
_cell_volume                     7087(2)
_computing_cell_refinement       'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius BV, Netherlands)'
_computing_data_reduction        'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_molecular_graphics    'Siemens SHELXTL-PLUS(VMS)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measurement_device       Enraf-Nonius-KappaCCD
_diffrn_measurement_method
;
360 frames via \w-rotation (\D\w\=1\%) and two times 60s per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_sigmaI/netI    0.0925
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18824
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    8.121
_exptl_absorpt_correction_T_max  0.4424
_exptl_absorpt_correction_T_min  0.2017
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            brown-yellow
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             4422
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.857
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    'refU, except ammine protons U=1.3xU(bonded)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4970
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.197
_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_obs          0.0366
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1103
_refine_ls_wR_factor_obs         0.0699
_reflns_number_observed          2753
_reflns_number_total             4985
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0343152_s_3.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0364P)^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^)+(0.0364P)^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        7087.1(20)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               4314084