Dimerization of metallated nucleobase pairs via hydrogen-bond formation: open metallated base quartets of mixed adenine-N^3^, guanine-N^7^ complexes of trans-(H3N)2Pt^II^ with two different guanine‒guanine pairing schemes
Meiser, Cordula; Freisinger, Eva; Lippert, Bernhard; Journal of the Chemical Society, Dalton Transactions  (1998) 2059–; doi:10.1039/a801507d

data_7027997
_publ_section_title
;
 Dimerization of metallated nucleobase pairs via hydrogen-bond formation:
 open metallated base quartets of mixed adenine-N^3^, guanine-N^7^ complexes 
 of trans-(H3N)2Pt^II^ with two different guanine--guanine pairing schemes
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_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2059
_journal_paper_doi               10.1039/a801507d
_journal_year                    1998
_chemical_formula_structural     trans-[(NH3)2Pt(TMA)(9-EtGH)](ClO4)2
_chemical_formula_sum            'C15 H26 Cl2 N12 O9 Pt'
_chemical_formula_weight         784.47
_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                114.89(3)
_cell_angle_beta                 96.06(3)
_cell_angle_gamma                100.51(3)
_cell_formula_units_Z            2
_cell_length_a                   8.966(2)
_cell_length_b                   12.343(2)
_cell_length_c                   13.684(3)
_cell_measurement_reflns_used    32337
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      4.76
_cell_volume                     1322.1(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  0.038
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32337
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         4.76
_exptl_absorpt_coefficient_mu    5.578
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_description       facetted
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.188
_refine_diff_density_max         1.548
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.976
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4064
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.072
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_obs          0.0418
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1112
_refine_ls_wR_factor_obs         0.0933
_reflns_number_observed          2944
_reflns_number_total             4070
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            D801507sup1.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^)+(0.0631P)^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^)+(0.0631P)^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        1322.1(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027997