Metal-Intercalator-Mediated Self-Association and One-Dimensional Aggregation in the Structure of the Excised Major DNA Adduct of a Platinum-Acridine Agent
Hemanta Baruah; Cynthia S. Day; Marcus W. Wright; Ulrich Bierbach; Journal of the American Chemical Society 126 (2004) 4492–4493; doi:10.1021/ja038592j

data_4112409
_publ_contact_author_address
;Department of Chemistry
Wake Forest University
P.O. Box 7486 Reynolda Station
WInston-Salem, NC 27109
;
_publ_contact_author_email       bierbau@wfu.edu
_publ_contact_author_fax         (336)758-4656
_publ_contact_author_name        'Ulrich Bierbach'
_publ_contact_author_phone       (336)758-3507
_publ_section_title
;
 Metal-Intercalator-Mediated Self-Association and One-Dimensional
 Aggregation in the Structure of the Excised Major DNA Adduct of a
 Platinum-Acridine Agent
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4492
_journal_page_last               4493
_journal_paper_doi               10.1021/ja038592j
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C30 H61 Cl2 N11 O14 Pt S'
_chemical_formula_weight         1097.95
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.1560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.782(2)
_cell_length_b                   14.5982(12)
_cell_length_c                   20.4603(16)
_cell_measurement_reflns_used    7062
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.82
_cell_volume                     8895.4(12)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43410
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         3.82
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.39
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      0
_exptl_crystal_description       'Rectangular parallelepiped'
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.094
_refine_diff_density_max         2.309
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1123
_refine_ls_number_reflns         24724
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.189
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                20426
_reflns_number_total             24724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja038592jsi20040218_105257.cif
_cod_data_source_block           c:\userdata\xray\a01a\a01afsn
_cod_database_code               4112409