Metalated Nucleobase Quartets: Dimerization of a Metal-Modified Guanine, Cytosine Pair of trans-(NH3)2PtII and Formation of CH...N Hydrogen Bonds
Roland K. O. Sigel; Eva Freisinger; Susanne Metzger; Bernhard Lippert; Journal of the American Chemical Society 120 (1998) 12000–12007; doi:10.1021/ja981637+

data_4116891
_publ_contact_author_address
; Fachbereich Chemie
  Universitaet Dortmund
  Otto-Hahn-Str. 8
  D-44221 Dortmund
  Germany
;
_publ_contact_author_email       lippert@pop.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
;
 Metalated Nucleobase Quartets: Dimerization of a Metal-Modified Guanine,
 Cytosine Pair of trans-(NH3)2PtII and Formation of CH...N Hydrogen Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12000
_journal_page_last               12007
_journal_paper_doi               10.1021/ja981637+
_journal_volume                  120
_journal_year                    1998
_chemical_formula_structural     'tr-[a2Pt(1-MeC)(9-EtG)](Pikrat) * H2O'
_chemical_formula_sum            'C18 H25 N13 O10 Pt'
_chemical_formula_weight         778.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL93, SHELXL97'
_cell_angle_alpha                74.23(3)
_cell_angle_beta                 76.75(3)
_cell_angle_gamma                67.19(3)
_cell_formula_units_Z            2
_cell_length_a                   8.884(2)
_cell_length_b                   10.670(2)
_cell_length_c                   15.620(3)
_cell_measurement_reflns_used    34933
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.45
_cell_volume                     1300.6(6)
_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_measurement_device       Enraf-Nonius-KappaCCD
_diffrn_measurement_method       'profile fitted'
_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  0.043
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34933
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    5.475
_exptl_absorpt_correction_T_max  0.5477
_exptl_absorpt_correction_T_min  0.3415
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_description       cubes
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.651
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.932
_refine_ls_goodness_of_fit_obs   1.016
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         4278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_restrained_S_obs      1.016
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_obs          0.0301
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0625
_refine_ls_wR_factor_obs         0.0595
_reflns_number_observed          3399
_reflns_number_total             4280
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9816372B_1.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0275P)^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^)+(0.0275P)^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        1300.6(5)
_cod_database_code               4116891