Synthesis, Structural Characterization, Solution Chemistry, and Preliminary Biological Studies of the Ruthenium(III) Complexes [TzH][trans-RuCl4(Tz)2] and [TzH][trans-RuCl4(DMSO)(Tz)].(DMSO), the Thiazole Analogues of Antitumor ICR and NAMI-A
Pasquale Mura; Mercedes Camalli; Luigi Messori; Francesca Piccioli; Piero Zanello; Maddalena Corsini; Inorganic Chemistry 43 (2004) 3863–3870; doi:10.1021/ic0354116

data_4311201
_publ_contact_author_address
; Istituto di Cristallografia - Sezione di Monterotondo - CNR
Po Box 10
I-00016 Monterotondo Stazione
Roma
Italy
;
_publ_contact_author_email       Pasquale.Mura@ic.cnr.it
_publ_contact_author_fax         39(06)90672630
_publ_contact_author_name        'Pasquale Mura'
_publ_contact_author_phone       39(06)90672615
_publ_section_title
;
 Synthesis, Structural Characterization, Solution Chemistry, and
 Preliminary Biological Studies of the Ruthenium(III) Complexes
 [TzH][trans-RuCl4(Tz)2] and [TzH][trans-RuCl4(DMSO)(Tz)].(DMSO), the
 Thiazole Analogues of Antitumor ICR and NAMI-A
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3863
_journal_page_last               3870
_journal_paper_doi               10.1021/ic0354116
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source
;
;
_chemical_formula_moiety         'C9 H10 Cl4 N3 Ru S3'
_chemical_formula_sum            'C9 H10 Cl4 N3 Ru S3'
_chemical_formula_weight         499.27
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.32(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.594(7)
_cell_length_b                   21.348(7)
_cell_length_c                   10.133(2)
_cell_measurement_radiation      CuKa
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      47.99
_cell_measurement_theta_min      35.64
_cell_measurement_wavelength     1.54178
_cell_volume                     1632.7(16)
_computing_cell_refinement
'MSC/AFC (Molecular Structure Coorporation, 1988)'
_computing_data_collection
'MSC/AFC (Molecular Structure Coorporation, 1988)'
_computing_data_reduction
'TEXSAN (Molecular Structure Coorporation, 1985)'
_computing_molecular_graphics    'CAOS  (Camalli & Spagna, 1994)'
_computing_publication_material  'CAOS  (Camalli & Spagna, 1994)'
_computing_structure_refinement  'CAOS  (Camalli & Spagna, 1994)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku AFC-5 four circle'
_diffrn_measurement_method       '\q/2\q scan'
_diffrn_radiation_detector       'NaI scintillator'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_unetI/netI     0.100
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2980
_diffrn_reflns_theta_full        62.06
_diffrn_reflns_theta_max         62.06
_diffrn_reflns_theta_min         4.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    17.465
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9800
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'red - brown'
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.964
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.951
_refine_ls_goodness_of_fit_gt    0.951
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1727
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '     w=1/(2.9002+0.1291*F+0.0017*F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.076
_refine_ls_wR_factor_gt          0.076
_refine_ls_wR_factor_ref         0.076
_reflns_d_resolution_high        0.873
_reflns_d_resolution_low         7.325
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_gt                1727
_reflns_number_total             2575
_reflns_threshold_expression     ' F >3.0 s(F) '
_cod_data_source_file            ic0354116si20040218_081928_1.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_matrix_type' value 'Full' changed to 'full' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_thermal_displace_type' value 'uani' changed to
'Uani' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1633(2)
_cod_database_code               4311201