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_4107765
_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            'C18 H36 N4 S4 Zn2'
_chemical_formula_weight         567.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 94.148(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1341(9)
_cell_length_b                   10.4101(11)
_cell_length_c                   13.6281(14)
_cell_measurement_reflns_used    842
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      58.12
_cell_measurement_theta_min      5.35
_cell_volume                     1151.0(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'MWPC area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7849
_diffrn_reflns_theta_full        59.15
_diffrn_reflns_theta_max         59.15
_diffrn_reflns_theta_min         5.35
_exptl_absorpt_coefficient_mu    6.046
_exptl_absorpt_correction_T_max  0.9704
_exptl_absorpt_correction_T_min  0.5831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0450P)^2^+1.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                1123
_reflns_number_total             1526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja711254q-file005.cif
_cod_data_source_block           zndim
_cod_database_code               4107765