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_4116892
_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)]CF3SO3
_chemical_formula_sum            'C13 H21 F3 N10 O5 Pt S'
_chemical_formula_weight         681.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL93, SHELXL97'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.562(2)
_cell_length_b                   7.2910(10)
_cell_length_c                   15.259(3)
_cell_measurement_reflns_used    31561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      4.19
_cell_volume                     1124.8(4)
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31561
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         4.19
_exptl_absorpt_coefficient_mu    6.402
_exptl_absorpt_correction_T_max  0.7402
_exptl_absorpt_correction_T_min  0.1420
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_description       stick
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.42(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.953
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4042
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.985
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_obs          0.0421
_refine_ls_shift/esd_max         15.000
_refine_ls_shift/esd_mean        1.333
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1060
_refine_ls_wR_factor_obs         0.0930
_reflns_number_observed          2571
_reflns_number_total             4045
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9816372B_2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0528P)^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^)+(0.0528P)^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        1124.8(3)
_cod_database_code               4116892