Crystal and Molecular Structure of a Potential DNA Groove-Spanning Chelate: [MV][Pt2(hdta)Cl2].4H2O (MV2+= 1,1'-Dimethyl-4,4'-bipyridinium, hdta4-= 1,6-Hexanediamine-N,N,N',N'-tetraacetate)
Richard A. Kortes; Steven J. Geib; Fu-Tyan Lin; Rex E. Shepherd; Inorganic Chemistry 38 (1999) 5045–5052; doi:10.1021/ic990123o

data_4322345
_publ_section_title
;
 Crystal and Molecular Structure of a Potential DNA Groove-Spanning
 Chelate: [MV][Pt2(hdta)Cl2].4H2O (MV2+= 1,1'-Dimethyl-4,4'-bipyridinium,
 hdta4-= 1,6-Hexanediamine-N,N,N',N'-tetraacetate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5045
_journal_page_last               5052
_journal_paper_doi               10.1021/ic990123o
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C29 H20 Cl2 N2 O12 Pt2'
_chemical_formula_weight         1049.55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 109.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.757(5)
_cell_length_b                   13.566(3)
_cell_length_c                   12.120(2)
_cell_measurement_temperature    200(2)
_cell_volume                     3536.4(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3195
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    8.114
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1976
_refine_diff_density_max         1.103
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0440
_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 w=1/[\s^2^(Fo^2^)+(0.0925P)^2^+18.8885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                2424
_reflns_number_total             3115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990123o.cif
_cod_data_source_block           sheperd
_cod_original_cell_volume        3536.4(12)
_cod_database_code               4322345