Synthesis and solution studies of ruthenium(II) complexes with thiazole and antileukaemic drug thiopurines. Crystal structure of trans-dichlorotris(1,3-thiazole)(triphenylphosphine)ruthenium(II) ‡
Pifferi, Claudia; Cini, Renzo; Journal of the Chemical Society, Dalton Transactions  (1998) 2679–; doi:10.1039/a802175i

data_7028169
_publ_section_title
;
 Synthesis and solution studies of ruthenium(II) complexes with thiazole
 and antileukaemic drug thiopurines. Crystal structure of
 trans-dichlorotris(1,3-thiazole)(triphenylphosphine)ruthenium(II)&#x200A;&#x2021;
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_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2679
_journal_paper_doi               10.1039/a802175i
_journal_year                    1998
_chemical_compound_source        'by us'
_chemical_formula_sum            'C27 H24 Cl2 N3 P Ru S3'
_chemical_formula_weight         689.61
_chemical_melting_point          ?
_chemical_name_common            RuTHZET1
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           'Least-squares, 28 randomly selected refls'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                88.55(2)
_cell_angle_beta                 76.89(2)
_cell_angle_gamma                80.32(2)
_cell_formula_units_Z            2
_cell_length_a                   9.355(3)
_cell_length_b                   11.152(3)
_cell_length_c                   14.225(4)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      5
_cell_volume                     1424.7(7)
_computing_cell_refinement       XSCAN/Siemens
_computing_data_collection       XSCAN/Siemens
_computing_data_reduction        XSCAN/Siemens
_computing_molecular_graphics    'XPMA, ZORTEP (L.Zsolnai, 1994)'
_computing_publication_material  CIFTAB-SHELX93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       omega
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4266
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   psi
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'prism, from ethylacetate'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         '0.987 at 0.989 Angstrom from Ru'
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment    'riding on the heavy atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3971
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.102
_refine_ls_restrained_S_obs      1.078
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_obs          0.0556
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1081P)^2^+0.3160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1640
_refine_ls_wR_factor_obs         0.1403
_reflns_number_observed          3114
_reflns_number_total             3988
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            i802175sup1.cif
_cod_data_source_block           ruthzet1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'unknown' was changed to '?' - the
value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1081P)^2^+0.3160P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1081P)^2^+0.3160P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P(-1), no. 2'
_cod_database_code               7028169