The Contrasting Chemistry and Cancer Cell Cytotoxicity of Bipyridine and Bipyridinediol Ruthenium(II) Arene Complexes
Tijana Bugarcic; Abraha Habtemariam; Jana Stepankova; Pavla Heringova; Jana Kasparkova; Robert J. Deeth; Russell D. L. Johnstone; Alessandro Prescimone; Andrew Parkin; Simon Parsons; Viktor Brabec; Peter J. Sadler; Inorganic Chemistry 47 (2008) 11470–11486; doi:10.1021/ic801361m

data_4306540
_publ_contact_author_email       R.D.L.Johnstone@sms.ed.ac.uk
_publ_contact_author_name        R.D.L.Johnstone
_publ_section_title
;
The Contrasting Chemistry and Cancer Cell Cytotoxicity of Bipyridine and
Bipyridinediol Ruthenium(II) Arene Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11470
_journal_page_last               11486
_journal_paper_doi               10.1021/ic801361m
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'T. Bugaric reaction TB44'
_chemical_formula_moiety         '[RuCl(C14H12)(bipy)][PF6].H2O'
_chemical_formula_sum            'C24 H24 Cl F6 N2 O P Ru'
_chemical_formula_weight         637.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             06-10-27
_audit_creation_method           CRYSTALS_ver_12.83
_cell_angle_alpha                94.960(2)
_cell_angle_beta                 101.341(2)
_cell_angle_gamma                91.580(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4422(3)
_cell_length_b                   11.8685(5)
_cell_length_c                   13.7805(6)
_cell_measurement_reflns_used    8502
_cell_measurement_temperature    150
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     1187.73(9)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32239
_diffrn_reflns_theta_full        28.023
_diffrn_reflns_theta_max         30.460
_diffrn_reflns_theta_min         1.724
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_recrystallization_method
;
Slow evaporation from MeOH
;
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9159
_refine_ls_hydrogen_treatment    'noref/ refxyz(H2O)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6900
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001867
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 47.3 75.5 46.0 19.7 4.46 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0868
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0868
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                5849
_reflns_number_total             6901
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.4945(6)
_oxford_structure_analysis_title 'PS6044 in P-1'
_cod_data_source_file            ic801361m_si_001_1.cif
_cod_data_source_block           ps6044
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom/difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C24 H24 Cl1 F6 N2 O1 P1 Ru1'
_cod_database_code               4306540