Exocyclic oxygen atoms of platinated nucleobases as binding sites for alkali metal ions
Freisinger, Eva; Schneider, Alexandra; Drumm, Markus; Hegmans, Alexander; Meier, Susanne; Lippert, Bernhard; Journal of the Chemical Society, Dalton Transactions  (2000) 3281–; doi:10.1039/b004906i

data_7009973
_publ_section_title
;
 Exocyclic oxygen atoms of platinated nucleobases as binding sites for
 alkali metal ions
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3281
_journal_paper_doi               10.1039/b004906i
_journal_year                    2000
_chemical_formula_structural     'trans-[Pt(NH3)2(1-MeC-N3)2K(PF6)3] * H2O'
_chemical_formula_sum            'C5 H11 F9 K0.5 N4 O1.5 P1.5 Pt0.5'
_chemical_formula_weight         485.73
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.229(2)
_cell_length_b                   22.036(4)
_cell_length_c                   15.358(3)
_cell_measurement_reflns_used    4342
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      1.85
_cell_volume                     2784.8(10)
_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      163(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  0.040
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4342
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    5.514
_exptl_absorpt_correction_T_max  0.6086
_exptl_absorpt_correction_T_min  0.4369
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    2.317
_exptl_crystal_description       lentil-shaped
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.814
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.00058(10)
_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   1.009
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_hydrogen_treatment    'refU, except the water proton refall'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.521
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_obs          0.0292
_refine_ls_shift/esd_max         0.265
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1002
_refine_ls_wR_factor_obs         0.0642
_reflns_number_observed          2156
_reflns_number_total             2523
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004906i.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^)+(0.0327P)^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^)+(0.0327P)^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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom, difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C5 H11 F9 K0.50 N4 O1.50 P1.50 Pt0.50'
_cod_database_code               7009973