Mixed Adenine, Guanine Nucleobase Quartets: Metal-Modified Forms of an Open U and a Closed Rectangle
Marc Sven Lüth; Eva Freisinger; Frank Glahé; Bernhard Lippert; Inorganic Chemistry 37 (1998) 5044–5045; doi:10.1021/ic9808495

data_4323087
_publ_contact_author_address
; Fachbereich Chemie
  Universitaet Dortmund
  Otto-Hahn-Str. 8
  D-44221 Dortmund
  Germany
;
_publ_contact_author_email       lippert@popserver.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
;
 Mixed Adenine, Guanine Nucleobase Quartets: Metal-Modified Forms of an
 Open U and a Closed Rectangle
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5044
_journal_page_last               5045
_journal_paper_doi               10.1021/ic9808495
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C52 H125 N64 O52.5 Pt6'
_chemical_formula_weight         3657.70
_chemical_name_common
; trans-trans-trans-{(CH3NH2)2Pt(N1-9-MeA-N7)2[(NH3)2Pt
  (9-MeGH-N7)]2(NO3)6*6.25 H2O
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.89(3)
_cell_angle_beta                 74.96(3)
_cell_angle_gamma                75.39(3)
_cell_formula_units_Z            2
_cell_length_a                   15.161(3)
_cell_length_b                   16.085(3)
_cell_length_c                   24.972(5)
_cell_measurement_reflns_used    54628
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.05
_cell_volume                     5691(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-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.802
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measurement_device_type  '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  0.1916
_diffrn_reflns_av_sigmaI/netI    0.3739
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            54628
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    7.466
_exptl_absorpt_correction_T_max  0.0501
_exptl_absorpt_correction_T_min  0.0194
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubes
_exptl_crystal_F_000             3546
_exptl_crystal_size_max          2.50
_exptl_crystal_size_mid          2.00
_exptl_crystal_size_min          1.00
_refine_diff_density_max         2.089
_refine_diff_density_min         -2.569
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.779
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         27883
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.779
_refine_ls_R_factor_all          0.2223
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.154
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                8946
_reflns_number_total             27883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9808495_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0124P)^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^)+(0.0124P)^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        5690.9(19)
_cod_original_formula_sum        'C52 H125 N64 O52.50 Pt6'
_cod_database_code               4323087