Coordination of 9-Ethylguanine to the Mixed-Ligand Compound α-[Ru(azpy)(bpy)Cl~2~] (azpy = 2-phenylazopyridine and bpy = 2,2'-Bipyridine). An Unprecedented Ligand Positional Shift, Correlated to the Cytotoxicity of This Type of [RuL~2~Cl~2~] (with L = azpy or bpy) Complex
Anna C. G. Hotze; Erwin P. L. van der Geer; Sabrine E. Caspers; Huub Kooijman; Anthony L. Spek; Jaap G. Haasnoot; Jan Reedijk; Inorganic Chemistry 43 (2004) 4935–4943; doi:10.1021/ic035390f

data_4311387
_publ_contact_author_address
;   Bijvoet Center for Biomolecular Research
    Department of Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email       h.kooijman@chem.uu.nl
_publ_contact_author_fax         '+31 30 2533940'
_publ_contact_author_name        '   Dr. H. Kooijman'
_publ_contact_author_phone       '+31 30 2532533'
_publ_section_title
;
 Coordination of 9-Ethylguanine to the Mixed-Ligand Compound
 \a-[Ru(azpy)(bpy)Cl~2~] (azpy = 2-phenylazopyridine and bpy =
 2,2'-Bipyridine). An Unprecedented Ligand Positional Shift, Correlated to
 the Cytotoxicity of This Type of [RuL~2~Cl~2~] (with L = azpy or bpy)
 Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4935
_journal_page_last               4943
_journal_paper_doi               10.1021/ic035390f
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C21 H17 Cl2 N5 Ru, 0.5(H2 O)'
_chemical_formula_sum            'C21 H18 Cl2 N5 O0.5 Ru'
_chemical_formula_weight         520.37
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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_date             'Apr 15 17:21:06 2003'
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 116.099(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.056(4)
_cell_length_b                   7.9181(10)
_cell_length_c                   16.039(2)
_cell_measurement_reflns_used    432
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     4112.2(9)
_computing_cell_refinement       'Denzo (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  'PLATON (Spek, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD area detector'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24777
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F~o~^2^)+(0.0283P)^2^+0.85P] where P=(F~o~^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                3711
_reflns_number_total             4699
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic035390fsi20040421_101426.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C21 H18 Cl2 N5 O0.50 Ru'
_cod_database_code               4311387