fac-{Ru(CO)3}2±Core Complexes and Design of Metal-Based Drugs. Synthesis, Structure, and Reactivity of Ru-Thiazole Derivative with Serum Proteins and Absorption-Release Studies with Acryloyl and Silica Hydrogels as Carriers in Physiological Media
Renzo Cini; Sandra Defazio; Gabriella Tamasi; Mario Casolaro; Luigi Messori; Angela Casini; Margherita Morpurgo; Michael Hursthouse; Inorganic Chemistry 46 (2007) 79–92; doi:10.1021/ic060755s

data_4306847
_publ_section_title
;
fac-{Ru(CO)3}2+-Core Complexes and Design of Metal-Based Drugs. Synthesis,
Structure, and Reactivity of Ru-Thiazole Derivative with Serum Proteins
and Absorption-Release Studies with Acryloyl and Silica Hydrogels as
Carriers in Physiological Media
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              79
_journal_page_last               92
_journal_paper_doi               10.1021/ic060755s
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         cis,trans,cis-[Ru(CO)2Cl2(THZ)2]
_chemical_formula_sum            'C8 H6 Cl2 N2 O2 Ru S2'
_chemical_formula_weight         398.24
_chemical_name_systematic
;
 trans,cis,cis-dicloro-bis(carbonyl)bis(thiazole)ruthenium(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1876(14)
_cell_length_b                   14.348(3)
_cell_length_c                   12.760(3)
_cell_measurement_reflns_used    1427
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1313.8(5)
_computing_cell_refinement
'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft,1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft,1998)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1998)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera \k-goniostat'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6397
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         4.28
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_type   Sadabs
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1498
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+2.9396*P+(0.0181P)^2^+0.0400sin\q/\l]
 where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                1462
_reflns_number_total             1498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060755ssi20060504_110146_3.cif
_cod_data_source_block           ru1ap05
_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_cell_volume        1313.9(5)
_cod_database_code               4306847