Novel ruthenium(III) dimers Na2[{trans-RuCl4(Me2SO-S )}2(μ-L)] and [{mer,cis-RuCl3(Me2SO-S )(Me2SO-O)}2(μ-L)] (L = bridging heterocyclic N-donor ligand) closely related to the antimetastatic complex Na[trans-RuCl4(Me2SO-S )(Him)] †
Iengo, Elisabetta; Mestroni, Giovanni; Geremia, Silvano; Calligaris, Mario; Alessio, Enzo; Journal of the Chemical Society, Dalton Transactions  (1999) 3361–; doi:10.1039/a904264d

data_7027579
_publ_section_title
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 Novel ruthenium(III) dimers Na2[{trans-RuCl4(Me2SO-S&#x200A;)}2(\m-L)]
 and [{mer,cis-RuCl3(Me2SO-S&#x200A;)(Me2SO-O)}2(\m-L)]
 (L&#x2005;=&#x2005;bridging heterocyclic N-donor ligand) closely related
 to the antimetastatic complex
 Na[trans-RuCl4(Me2SO-S&#x200A;)(Him)]&#x200A;&#x2020;
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3361
_journal_paper_doi               10.1039/a904264d
_journal_year                    1999
_chemical_formula_moiety         'C12 H28 Cl6 N2 O4 Ru2 S4, 2(CHCl3)'
_chemical_formula_sum            'C14 H30 Cl12 N2 O4 Ru2 S4'
_chemical_formula_weight         1046.18
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.770(3)
_cell_length_b                   14.526(3)
_cell_length_c                   11.764(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1812.1(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71100
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5495
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.975
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         5267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.171
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+1.6237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                4043
_reflns_number_total             5267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            904264dsup1.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+1.6237P] 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^)+(0.0383P)^2^+1.6237P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7027579