Hydrogen bonding patterns of N(7) platinated guanine: Watson‒Crick and different self-pairing motifs in a tris(9-methylguanine) complex of PtII
Freisinger, Eva; Meier, Susanne; Lippert, Bernhard; Journal of the Chemical Society, Dalton Transactions  (2000) 3274–; doi:10.1039/b004993j

data_7009983
_publ_section_title
;
 Hydrogen bonding patterns of N(7) platinated guanine: Watson--Crick
 and different self-pairing motifs in a tris(9-methylguanine) complex
 of PtII
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3274
_journal_paper_doi               10.1039/b004993j
_journal_year                    2000
_chemical_formula_structural
'{h,t,h-[Pt(NH3)(9-MeGH0.5-N7)(9-MeGH-N7)2](1-MeC)2}(ClO4)1.5 * 2 H2O'
_chemical_formula_sum            'C28 H41.5 Cl1.5 N22 O13 Pt'
_chemical_formula_weight         1142.60
_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                68.99(3)
_cell_angle_beta                 87.16(3)
_cell_angle_gamma                73.72(3)
_cell_formula_units_Z            2
_cell_length_a                   10.236(2)
_cell_length_b                   15.115(3)
_cell_length_c                   15.132(3)
_cell_measurement_reflns_used    4156
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.78
_cell_measurement_theta_min      3.14
_cell_volume                     2094.5(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_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measurement_device       Enraf-Nonius-KappaCCD
_diffrn_measurement_method
;
360 frames via \w-rotation (\D\w\=1\%) and two times 60s per frame
;
_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  0.781
_diffrn_reflns_av_sigmaI/netI    0.1902
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4156
_diffrn_reflns_theta_max         20.78
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    3.535
_exptl_absorpt_correction_T_max  0.6565
_exptl_absorpt_correction_T_min  0.4719
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       plate
_exptl_crystal_F_000             1142
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0003(2)
_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   0.865
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_hydrogen_treatment
'refU, except protons at methyl group C1CA noref'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4152
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      0.963
_refine_ls_restrained_S_obs      1.172
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_obs          0.0546
_refine_ls_shift/esd_max         0.102
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1065
_refine_ls_wR_factor_obs         0.0925
_reflns_number_observed          2336
_reflns_number_total             4156
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004993j.txt
_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^)+(0.0367P)^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^)+(0.0367P)^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        2094.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C28 H41.50 Cl1.50 N22 O13 Pt'
_cod_database_code               7009983