Metal-Modified Base Pairs Involving Different Donor Sites of Purine Nucleobases: trans-[a2Pt(7,9-DimeG-N1)(9-EtGH-N7)]2+ and trans-[a2Pt(7,9-DimeG-N1)(9-EtG-N7)]+ (a = NH3 or CH3NH2; 9-EtGH = 9-Ethylguanine; 7,9-DimeG = 7,9-Dimethylguanine). Possible Relevance to Metalated DNA Triplex Structures
Roland K. O. Sigel; Michal Sabat; Eva Freisinger; Amanda Mower; Bernhard Lippert; Inorganic Chemistry 38 (1999) 1481–1490; doi:10.1021/ic981005o

data_4321866
_publ_contact_author_address
; Fachbereich Chemie
  Universit\"at 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
;
 Metal-Modified Base Pairs Involving Different Donor Sites of Purine
 Nucleobases: trans-[a2Pt(7,9-DimeG-N1)(9-EtGH-N7)]2+ and
 trans-[a2Pt(7,9-DimeG-N1)(9-EtG-N7)]+ (a = NH3 or CH3NH2; 9-EtGH =
 9-Ethylguanine; 7,9-DimeG = 7,9-Dimethylguanine). Possible Relevance to
 Metalated DNA Triplex Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1481
_journal_page_last               1490
_journal_paper_doi               10.1021/ic981005o
_journal_volume                  38
_journal_year                    1999
_chemical_formula_structural     tr-[(NH3)2Pt(7,9-DMG)(9-EtGH)](ClO4)2*1H2O
_chemical_formula_sum            'C14 H26 Cl2 N12 O11 Pt'
_chemical_formula_weight         804.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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            4
_cell_length_a                   13.833(3)
_cell_length_b                   14.357(3)
_cell_length_c                   13.293(3)
_cell_measurement_reflns_used    71222
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      4.64
_cell_volume                     2640.0(10)
_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  0.061
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            71222
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         4.64
_exptl_absorpt_coefficient_mu    5.595
_exptl_absorpt_correction_T_max  0.4874
_exptl_absorpt_correction_T_min  0.1663
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.072(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.955
_refine_ls_goodness_of_fit_obs   1.042
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         2514
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.963
_refine_ls_restrained_S_obs      1.041
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_obs          0.0270
_refine_ls_shift/esd_max         0.754
_refine_ls_shift/esd_mean        0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0645
_refine_ls_wR_factor_obs         0.0606
_reflns_number_observed          1964
_reflns_number_total             2515
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981005o_1.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0416P)^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^)+(0.0416P)^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_database_code               4321866