Thiolate Bridging and Metal Exchange in Adducts of a Zinc Finger Model and PtII Complexes: Biomimetic Studies of Protein/Pt/DNA Interactions
Elky Almaraz; Queite A. de Paula; Qin Liu; Joseph H. Reibenspies; Marcetta Y. Darensbourg; Nicholas P. Farrell; Journal of the American Chemical Society 130 (2008) 6272–6280; doi:10.1021/ja711254q

data_4107764
_publ_section_title
;
 Thiolate Bridging and Metal Exchange in Adducts of a Zinc Finger Model
 and PtII Complexes: Biomimetic Studies of Protein/Pt/DNA Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6272
_journal_page_last               6280
_journal_paper_doi               10.1021/ja711254q
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C9 H18 N2 Pt S2'
_chemical_formula_weight         413.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.965(4)
_cell_length_b                   15.076(7)
_cell_length_c                   7.497(3)
_cell_measurement_reflns_used    1004
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.04
_cell_volume                     1126.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.833
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4616
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    12.792
_exptl_absorpt_correction_T_max  0.3611
_exptl_absorpt_correction_T_min  0.1140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.438
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.161
_refine_diff_density_min         -1.783
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         854
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+4.2734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                710
_reflns_number_total             854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja711254q-file004.cif
_cod_data_source_block           ptc
_cod_original_cell_volume        1126.3(9)
_cod_database_code               4107764