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_4314082
_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     trans-[(NH3)2Pt(N4-1-MeC-N3)2Cu(H2O)2](ClO4)2
_chemical_formula_sum            'C5 H11 Cl Cu0.5 N4 O6 Pt0.5'
_chemical_formula_weight         387.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_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                   9.327(2)
_cell_length_b                   22.674(5)
_cell_length_c                   10.317(2)
_cell_measurement_reflns_used    8131
_cell_measurement_temperature    133(1)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      1.80
_cell_volume                     2181.8(8)
_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 45s 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  0.044
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8131
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    7.702
_exptl_absorpt_correction_T_max  0.6551
_exptl_absorpt_correction_T_min  0.0686
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.362
_exptl_crystal_density_meas      ?
_exptl_crystal_description       stick
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.104
_refine_diff_density_min         -1.798
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.00012(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.490
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_obs          0.0299
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1041
_refine_ls_wR_factor_obs         0.0700
_reflns_number_observed          1949
_reflns_number_total             2444
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0343152_s_1.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0409P)^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^)+(0.0409P)^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_formula_sum        'C5 H11 Cl Cu0.50 N4 O6 Pt0.50'
_cod_database_code               4314082