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)2PtII 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_7027998
_publ_section_title
;
 Dimerization of metallated nucleobase pairs via hydrogen-bond formation:
 open metallated base quartets of mixed adenine-N&#x200A;&#x200A;3,
 guanine-N&#x200A;&#x200A;7 complexes of trans-(H3N)2PtII with two
 different guanine--guanine pairing schemes
;
_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_sum            'C15 H27.1 Cl N12.5 O7.3 Pt'
_chemical_formula_weight         729.93
_chemical_name_systematic
; 
  trans-[a2Pt(TMA)(9-EtGH0.5)](ClO4)(NO3)0.5(H2O)0.8'
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.131(2)
_cell_length_b                   17.354(3)
_cell_length_c                   17.113(3)
_cell_measurement_reflns_used    70210
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      4.80
_cell_volume                     2685.1(9)
_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  0.059
_diffrn_reflns_av_sigmaI/netI    0.0985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            70210
_diffrn_reflns_theta_max         25.72
_diffrn_reflns_theta_min         4.80
_exptl_absorpt_coefficient_mu    5.385
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       'round, facetted'
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.920
_refine_ls_goodness_of_fit_obs   1.074
_refine_ls_hydrogen_treatment    'refU except H1 refall'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.991
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_obs          0.0407
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1094
_refine_ls_wR_factor_obs         0.0821
_reflns_number_observed          2360
_reflns_number_total             4603
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            D801507sup1.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^)+(0.0514P)^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^)+(0.0514P)^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_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C15 H27.10 Cl N12.50 O7.30 Pt'
_cod_database_code               7027998