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_4107766
_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 Cl2 N4 Pt S4 Zn2'
_chemical_formula_weight         833.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c 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            8
_cell_length_a                   13.0193(15)
_cell_length_b                   14.7971(17)
_cell_length_c                   26.831(3)
_cell_measurement_reflns_used    4695
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      62.13
_cell_measurement_theta_min      3.29
_cell_volume                     5168.9(10)
_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 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.1204
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34974
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    17.129
_exptl_absorpt_correction_T_max  0.7257
_exptl_absorpt_correction_T_min  0.2330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3607
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [0.00000+1.00000exp(1.20(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0150P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                2612
_reflns_number_total             3607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja711254q-file006.cif
_cod_data_source_block           znpt
_cod_original_cell_volume        5169.0(10)
_cod_database_code               4107766