Synthesis and Structure of the Ruthenium(II) Complexes [(η-C5Me5)Ru(NO)(bipy)]2+ and [(η-C5Me5)Ru(NO)(dppz)]2+. DNA Cleavage by an Organometallic dppz Complex (bipy = 2,2'-Bipyridine; dppz = Dipyrido[3,2-a:2',3'-c]phenazine)
Thomas K. Schoch; John L. Hubbard; Christopher R. Zoch; Geun-Bae Yi; Morten Sørlie; Inorganic Chemistry 35 (1996) 4383–4390; doi:10.1021/ic950743z

data_4323856
_publ_section_title
;
 Synthesis and Structure of the Ruthenium(II) Complexes
 [(\h-C5Me5)Ru(NO)(bipy)]2+ and [(\h-C5Me5)Ru(NO)(dppz)]2+. DNA Cleavage
 by an Organometallic dppz Complex (bipy = 2,2'-Bipyridine; dppz =
 Dipyrido[3,2-a:2',3'-c]phenazine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4383
_journal_page_last               4390
_journal_paper_doi               10.1021/ic950743z
_journal_volume                  35
_journal_year                    1996
_chemical_compound_source        'synthesis by Hubbard et al.'
_chemical_formula_moiety         '[(C5Me5)Ru(NO)(dppz)][OTf]2'
_chemical_formula_sum            'C30 H25 F6 N5 O7 Ru S2'
_chemical_formula_weight         846.79
_chemical_melting_point          533
_chemical_name_common            '[(C5Me5)Ru(NO)(dppz)][OTf]2'
_chemical_name_systematic        '[(C5Me5)Ru(NO)(dppz)][OTf]2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.911(2)
_cell_length_b                   30.516(5)
_cell_length_c                   24.622(4)
_cell_measurement_reflns_used    8650
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      1.5
_cell_volume                     6613(2)
_computing_cell_refinement       'P3 Siemens '
_computing_data_collection       'P3 Siemens '
_computing_data_reduction        'P3 Siemens'
_computing_molecular_graphics    'SHELXTL XPW '
_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       omega
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9312
_diffrn_reflns_theta_max         22.56
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      1.70
_exptl_crystal_density_method    'flotation in CCl4/CH2I2 '
_exptl_crystal_description       plate
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       n/a
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.124
_refine_ls_hydrogen_treatment    no
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         8649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.124
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_obs          0.0789
_refine_ls_shift/esd_max         0.131
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+36.2412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2227
_refine_ls_wR_factor_obs         0.1787
_reflns_number_observed          5089
_reflns_number_total             8650
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic950743z_2.cif
_cod_data_source_block           yi27a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+36.2412P] 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^)+(0.0923P)^2^+36.2412P] 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        6612.6(21)
_cod_database_code               4323856