Interaction of [Ru(dmp)2(dppz)]2+ and [Ru(dmb)2(dppz)]2+ with DNA: Effects of the Ancillary Ligands on the DNA-Binding Behaviors
Jin-Gang Liu; Qian-Ling Zhang; Xian-Fa Shi; Liang-Nian Ji; Inorganic Chemistry 40 (2001) 5045–5050; doi:10.1021/ic001124f

data_4320226
_publ_section_title
;
 Interaction of [Ru(dmp)2(dppz)]2+ and [Ru(dmb)2(dppz)]2+ with DNA:
 Effects of the Ancillary Ligands on the DNA-Binding Behaviors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5045
_journal_page_last               5050
_journal_paper_doi               10.1021/ic001124f
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        synthesized
_chemical_formula_moiety         C46H34RuN82+,2(PF61-)
_chemical_formula_sum            'C46 H34 F12 N8 P2 Ru'
_chemical_formula_weight         1089.82
_chemical_name_common            '[Ru(dmp)2DPPZ](PF6)2'
_chemical_name_systematic
; 
  di-2,9-dimethyl-1,10-phenanthroline,dipyridophenazine, 
ruthenium(II) hexafluorophosphate 
;
_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
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_cell_angle_beta                 125.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_b                   24.686(5)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      5
_cell_volume                     10070(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  1.102
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   SEMI-EMPIRICAL
_exptl_crystal_colour            GOLDEN
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             4384
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.402
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_refine_ls_extinction_coef       0.00000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_goodness_of_fit_obs   1.197
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     45
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_refine_ls_restrained_S_obs      1.2303
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_obs          0.0672
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1880
_refine_ls_wR_factor_obs         0.1831
_reflns_number_observed          7304
_reflns_number_total             7938
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001124f.cif
_cod_data_source_block           '"JIN-GANG_LIU"'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        10069.9(35)
_cod_database_code               4320226