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_4323088
_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_structural
; 
  tr,tr,tr-{ma2PtHg(H2O)2[(N1,N6-9-MeA-N7)a2Pt(N7-9-MeG-N1,N2)]2Hg2(NO3)}
  (NO3)5 * 13H2O
;
_chemical_formula_sum            'C26 H74 Hg3 N32 O35 Pt3'
_chemical_formula_weight         2582.21
_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           SHELXL
_cell_angle_alpha                63.99(3)
_cell_angle_beta                 78.59(3)
_cell_angle_gamma                64.93(3)
_cell_formula_units_Z            2
_cell_length_a                   15.295(3)
_cell_length_b                   15.674(3)
_cell_length_c                   16.835(3)
_cell_measurement_reflns_used    81277
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.94
_cell_volume                     3285.1(16)
_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      183(1)
_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    0.0837
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            81277
_diffrn_reflns_theta_max         24.18
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    13.461
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            stick
_exptl_crystal_density_diffrn    2.611
_exptl_crystal_description       colourless
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.063
_refine_diff_density_max         2.485
_refine_diff_density_min         -4.947
_refine_diff_density_rms         0.282
_refine_ls_extinction_coef       0.00019(5)
_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   0.986
_refine_ls_goodness_of_fit_obs   1.129
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9784
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.129
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_obs          0.0503
_refine_ls_shift/esd_max         0.020
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1504
_refine_ls_wR_factor_obs         0.1282
_reflns_number_observed          6495
_reflns_number_total             9802
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9808495_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0847P)^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^)+(0.0847P)^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        3285.1(11)
_cod_database_code               4323088