Ruthenium(II)/(III) complexes of 4-hydroxy-pyridine-2,6-dicarboxylic acid with PPh(3)/AsPh(3) as co-ligand: Impact of oxidation state and co-ligands on anticancer activity in vitro.
Kamatchi, Thangavel Sathiya; Chitrapriya, Nataraj; Lee, Hyosun; Fronczek, Chris F.; Fronczek, Frank R.; Natarajan, Karuppannan; Dalton transactions (Cambridge, England : 2003) 41 (2012) 2066–2077; doi:10.1039/c1dt11273b

data_7017629
_publ_section_title
;
 Ruthenium(II)/(III) complexes of 4-hydroxy-pyridine-2,6-dicarboxylic acid
 with PPh(3)/AsPh(3) as co-ligand: Impact of oxidation state and
 co-ligands on anticancer activity in vitro.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2066
_journal_page_last               2077
_journal_paper_doi               10.1039/c1dt11273b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C44 H33 N O6 P2 Ru, 2(C2 H6 O), 0.64(C H Cl3)'
_chemical_formula_sum            'C48.64 H45.64 Cl1.92 N O8 P2 Ru'
_chemical_formula_weight         1003.26
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.650(5)
_cell_angle_beta                 81.378(5)
_cell_angle_gamma                71.638(6)
_cell_formula_units_Z            2
_cell_length_a                   12.0057(14)
_cell_length_b                   14.0262(15)
_cell_length_c                   15.237(2)
_cell_measurement_reflns_used    17695
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      34.3
_cell_measurement_theta_min      2.5
_cell_volume                     2405.4(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device       'Nonius KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w and \f scans'
_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  0.042
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69185
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         34.2
_diffrn_reflns_theta_min         2.7
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
The appearance of difference maps suggested disordered chloroform,
which was used in crystallization, along with ethanol. The 74 electrons
removed by SQUEEZE corresponds to 1.28 molecules of CHCl~3~ per cell, or
0.64 per complex. This solvent is included in the formula, FW, density,
etc., but is not in the model.
;
_refine_diff_density_max         0.92
_refine_diff_density_min         -1.14
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.0013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         18649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.107
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                13944
_reflns_number_total             18649
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt11273b.txt
_cod_data_source_block           2PA
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7017629