Structure-Function Relationships within Keppler-Type Antitumor Ruthenium(III) Complexes: the Case of 2-Aminothiazolium[trans-tetrachlorobis(2-aminothiazole)ruthenate(III)]
Pasquale Mura; Francesca Piccioli; Chiara Gabbiani; Mercedes Camalli; Luigi Messori; Inorganic Chemistry 44 (2005) 4897–4899; doi:10.1021/ic050194p

data_4309195
_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
;
Structure-Function Relationships within Keppler-Type Antitumor
Ruthenium(III) Complexes: the Case of
2-Aminothiazolium[trans-tetrachlorobis(2-aminothiazole)ruthenate(III)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4897
_journal_page_last               4899
_journal_paper_doi               10.1021/ic050194p
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source
;
;
_chemical_formula_moiety         'C9 H13 Cl4 N6 Ru S3'
_chemical_formula_sum            'C9 H13 Cl4 N6 Ru S3'
_chemical_formula_weight         544.32
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.40(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.928(1)
_cell_length_b                   8.350(1)
_cell_length_c                   18.453(2)
_cell_measurement_radiation      CuK\a
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      39.46
_cell_measurement_theta_min      31.04
_cell_measurement_wavelength     1.54178
_cell_volume                     1799.4(4)
_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    'SIR2002(Burla et al.,2003)'
_computing_publication_material  'SIR2002(Burla et al.,2003)'
_computing_structure_refinement  'SIR2002(Burla et al.,2003)'
_computing_structure_solution    'SIR2002(Burla et al.,2003)'
_diffrn_ambient_temperature      293
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.044
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6330
_diffrn_reflns_theta_full        62.11
_diffrn_reflns_theta_max         62.11
_diffrn_reflns_theta_min         5.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.964
_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            deep-violet
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_description       prism
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.28
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_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '     w=1/(6.9453+0.2487*F+0.0006*F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.069
_refine_ls_wR_factor_gt          0.069
_reflns_d_resolution_high        0.872
_reflns_d_resolution_low         8.335
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -21
_reflns_number_gt                1279
_reflns_number_total             1416
_reflns_threshold_expression     ' F >3.0 \s(F) '
_cod_data_source_file            ic050194psi20050419_070259.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.

'_refine_ls_structure_factor_coef' value ' F' changed to 'F'
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 (16
times).

'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309195