Selective Cytotoxic Ru(II) Arene Cp* Complex Salts [R-PhRuCp*]+X- for X = BF4-, PF6-, and BPh4-
Bradley T. Loughrey; Peter C. Healy; Peter G. Parsons; Michael L. Williams; Inorganic Chemistry 47 (2008) 8589–8591; doi:10.1021/ic801159f

data_4306321
_publ_contact_author_address
;
Eskitis Institute for Cell and Molecular Therapies
Griffith University
Nathan, BRISBANE 4111, Australia
;
_publ_contact_author_email       P.Healy@griffith.edu.au
_publ_contact_author_fax         '617 3875 6572'
_publ_contact_author_name        'Prof. Peter Healy'
_publ_contact_author_phone       '617 3875 7442'
_publ_section_title
;
Selective Cytotoxic Ru(II) Arene Cp* Complex Salts [R-PhRuCp*]+X- for X =
BF4-, PF6-, and BPh4-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8589
_journal_page_last               8591
_journal_paper_doi               10.1021/ic801159f
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H27 O Ru, C24 H20 B'
_chemical_formula_sum            'C44 H47 B O Ru'
_chemical_formula_weight         703.70
_chemical_name_systematic
;
[(\n^5^-pentamethylcyclopentadienyl)(\n^6^-butyrophenone)]
ruthenium(II) tetraphenylborate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.0039(4)
_cell_length_b                   16.5361(3)
_cell_length_c                   22.5153(4)
_cell_measurement_reflns_used    14937
_cell_measurement_temperature    223
_cell_measurement_theta_max      32.4629
_cell_measurement_theta_min      2.8243
_cell_volume                     7075.4(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 16.0774
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Oxford-Diffraction GEMINI S Ultra'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20329
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED (Oxford Diffraction, 2007)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+4.3524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                4712
_reflns_number_total             6067
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic801159f_si_002.cif
_cod_data_source_block           2c_987mw17_BL-91
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4306321