An NMR study and crystal structure of [{cis-Pt(NH3)2(9EtG-κN7)}2(μ-pz)][NO3]3 (9EtG = 9-ethylguanine) as a model compound for the 1,2-intrastrand GG crosslink †
Komeda, Seiji; Ohishi, Hirofumi; Yamane, Hirotoshi; Harikawa, Michinori; Sakaguchi, Ken-ichi; Chikuma, Masahiko; Journal of the Chemical Society, Dalton Transactions  (1999) 2959–; doi:10.1039/a903081f

data_7027474
_publ_section_title
;
 An NMR study and crystal structure of
 [{cis-Pt(NH3)2(9EtG-\kN7)}2(\m-pz)][NO3]3
 (9EtG&#x2005;=&#x2005;9-ethylguanine) as a model compound for the
 1,2-intrastrand GG crosslink&#x200A;&#x2020;
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2959
_journal_paper_doi               10.1039/a903081f
_journal_year                    1999
_chemical_formula_structural     '[{cis-Pt(NH3)2(9EtG)}2(mu-pz)](NO3)3 4H2O '
_chemical_formula_sum            'C17 H33 N19 O15 Pt2'
_chemical_formula_weight         1133.80
_space_group_IT_number           2
_symmetry_cell_setting           P-1
_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
_cell_angle_alpha                105.45(3)
_cell_angle_beta                 105.00(2)
_cell_angle_gamma                74.02(3)
_cell_formula_units_Z            2
_cell_length_a                   14.404(4)
_cell_length_b                   15.060(5)
_cell_length_c                   8.629(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1699.4(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7787
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    8.318
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_F_000             1088
_refine_diff_density_max         5.474
_refine_diff_density_min         -3.045
_refine_diff_density_rms         0.456
_refine_ls_extinction_coef       0.0219(29)
_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   1.742
_refine_ls_goodness_of_fit_obs   1.808
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6569
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      2.957
_refine_ls_restrained_S_obs      1.798
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_obs          0.0949
_refine_ls_shift/esd_max         3.373
_refine_ls_shift/esd_mean        0.180
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/['s^2^(Fo^2^)+(0.1753P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.5629
_refine_ls_wR_factor_obs         0.3078
_reflns_number_observed          6014
_reflns_number_total             7338
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903081fsup1.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^)+(0.1753P)^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^)+(0.1753P)^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        1699.4(9)
_cod_database_code               7027474