Noncovalent Interactions of Platinum(II) Square Planar Complexes Containing Ligands Out-of-Plane with DNA
Matteo Cusumano; Maria Letizia Di Pietro; Antonino Giannetto; Francesco Nicolò; Enrico Rotondo; Inorganic Chemistry 37 (1998) 563–568; doi:10.1021/ic9705406

data_4322630
_publ_section_title
;
 Noncovalent Interactions of Platinum(II) Square Planar Complexes
 Containing Ligands Out-of-Plane with DNA
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              563
_journal_page_last               568
_journal_paper_doi               10.1021/ic9705406
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        'chemical synthesis'
_chemical_formula_moiety         'C36 H34 N4 Pt1 2+, 2 (P1 F6) 1- '
_chemical_formula_sum            'C36 H34 F12 N4 P2 Pt'
_chemical_formula_weight         1007.710
_chemical_name_systematic
;
(4,4'-diphenyl-2,2'-bipyridyl)-bis(3,5-dimethylpyridine)-platinum  
diesafluorophosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                104.46(2)
_cell_angle_beta                 95.36(2)
_cell_angle_gamma                93.33(2)
_cell_formula_units_Z            2
_cell_length_a                   10.724(2)
_cell_length_b                   12.850(3)
_cell_length_c                   14.878(3)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_reflns_used    21
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.37
_cell_measurement_theta_min      6.60
_cell_measurement_wavelength     0.710730
_cell_volume                     1969.6(7)
_computing_cell_refinement       'Siemens P3/V'
_computing_data_collection       'Siemens P3/V,(VMS vers 4.21, 1989)'
_computing_data_reduction        'Siemens SHELXTL-PLUS,(VMS vers 4.2 , 1991)'
_computing_molecular_graphics    'Siemens XPW'
_computing_publication_material  'Siemens SHELXTL-PLUS and PARST'
_computing_structure_refinement  'Siemens SHELXTL-PLUS'
_computing_structure_solution    'Siemens SHELXTL-PLUS'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Siemens R3m/v diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus xray_tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7398
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        3.57
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.732
_exptl_absorpt_correction_T_max  0.9520
_exptl_absorpt_correction_T_min  0.7201
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.22
_refine_diff_density_min         -0.89
_refine_ls_extinction_expression
;
equ(22) p292 "Crystallographic Computing" (1970)  
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.76
_refine_ls_hydrogen_treatment    'Riding model, fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     496
_refine_ls_number_reflns         2945
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_obs          0.0493
_refine_ls_shift/esd_max         0.140
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+ 0.0037 F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0873
_refine_ls_wR_factor_obs         0.0613
_reflns_number_observed          2945
_reflns_number_total             6991
_reflns_observed_criterion       'F > 5\s(F)'
_cod_data_source_file            ic9705406.cif
_cod_data_source_block           cusma6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+ 0.0037 F^2^)' 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^(F)+ 0.0037
F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C36 H34 F12 N4 P2 Pt1'
_cod_database_code               4322630