Interaction ofrac-[Ru(5,6-dmp)3]2+with DNA: Enantiospecific DNA Binding and Ligand-Promoted Exciton Coupling
Uma Maheswari, Palanisamy; Rajendiran, Venugopal; Stoeckli-Evans, Helen; Palaniandavar, Mallayan; Inorganic Chemistry 45 (2006) 37–50; doi:10.1021/ic050940q

data_4331546
_publ_section_title
;
 Interaction ofrac-[Ru(5,6-dmp)3]2+with DNA: Enantiospecific DNA
 Binding and Ligand-Promoted Exciton Coupling
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              37
_journal_page_last               50
_journal_paper_doi               10.1021/ic050940q
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C42 H36 N6 Ru, 2Cl, 13(H2 O)'
_chemical_formula_sum            'C42 H62 Cl2 N6 O13 Ru'
_chemical_formula_weight         1030.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.159(6)
_cell_angle_beta                 105.697(6)
_cell_angle_gamma                100.053(6)
_cell_formula_units_Z            2
_cell_length_a                   11.7020(10)
_cell_length_b                   12.2803(9)
_cell_length_c                   18.7338(14)
_cell_measurement_reflns_used    42292
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      1.86
_cell_volume                     2442.3(4)
_computing_cell_refinement       'X-Area V1.23'
_computing_data_collection       'X-Area V1.23 (STOE, 2004)'
_computing_data_reduction        'X-RED32 V1.05 (STOE, 2004)'
_computing_molecular_graphics    'PLATON  (Spek, 2003)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'omega and phi rotation'
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29183
_diffrn_reflns_theta_full        29.33
_diffrn_reflns_theta_max         29.33
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.210
_refine_diff_density_min         -1.802
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         13041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+8.2593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.1869
_reflns_number_gt                10933
_reflns_number_total             13041
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic050940qsup1.cif
_cod_data_source_block           rac-[Ru(5,6-dmp)3]2+
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2442.3(3)
_cod_database_code               4331546