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_4323855
_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)(bipy)][OTf]2'
_chemical_formula_sum            'C22 H23 F6 N3 O7 Ru S2'
_chemical_formula_weight         720.62
_chemical_melting_point          498
_chemical_name_common            '[(C5Me5)Ru(NO)(bipy)][OTf]2'
_chemical_name_systematic        '[(C5Me5)Ru(NO)(bipy)][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                 94.01(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.553(4)
_cell_length_b                   16.517(5)
_cell_length_c                   14.719(4)
_cell_measurement_reflns_used    3654
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      1.5
_cell_volume                     2801.8(15)
_computing_cell_refinement       'P3 Siemens '
_computing_data_collection       'P3 Siemens '
_computing_data_reduction        'P3 Siemens'
_computing_molecular_graphics    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       omega-2theta
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.1669
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3860
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      1.70
_exptl_crystal_density_method    'flotation in CCl4/CH2I2 '
_exptl_crystal_description       plate
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.141
_refine_ls_hydrogen_treatment    no
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.141
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_obs          0.0698
_refine_ls_shift/esd_max         -0.019
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+5.4397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1452
_refine_ls_wR_factor_obs         0.1094
_reflns_number_observed          1907
_reflns_number_total             3654
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic950743z_1.cif
_cod_data_source_block           crz13a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+5.4397P] 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^)+(0.0374P)^2^+5.4397P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323855