The chemistry of ruthenium complexes of 1,2-dicyanoethylene dithiolate (mnt2‒). Synthesis and characterization of [RuIV/III(mnt)3]2‒/3‒ and the derivatives trans-[RuIII(mnt)2(PPh3)2]‒, trans-[RuIII(mnt)2(py)2]‒ and trans-[RuIV(mnt)2(Br)2]2‒
Maiti, Rabindranath; Shang, Maoyu; Lappin, A. Graham; Journal of the Chemical Society, Dalton Transactions  (2002) 244–; doi:10.1039/b100603g

data_7010586
_publ_section_title
;
 The chemistry of ruthenium complexes of 1,2-dicyanoethylene dithiolate
 (mnt2--). Synthesis and characterization of [RuIV/III(mnt)3]2--/3--
 and the derivatives trans-[RuIII(mnt)2(PPh3)2]--,
 trans-[RuIII(mnt)2(py)2]-- and trans-[RuIV(mnt)2(Br)2]2--
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              244
_journal_paper_doi               10.1039/b100603g
_journal_year                    2002
_chemical_formula_sum            'C26 H30 N7 Ru S4'
_chemical_formula_weight         669.88
_chemical_name_systematic
; 
(Et4N){Ru[S2C2(CN)2]2(py)2}
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 116.82(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.268(5)
_cell_length_b                   14.078(3)
_cell_length_c                   15.039(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     3073.7(14)
_computing_cell_refinement       'CAD4-ARGUS (Enraf-Nonius, 1994)'
_computing_data_collection       'CAD4-ARGUS (Enraf-Nonius, 1994)'
_computing_data_reduction
;
chi90s (Boyle, 1996), xcad4 (Harms, 1996), SHELXTL-v5 (Siemens, 1994)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1996)'
_computing_publication_material  'SHELXTL-v5 (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2814
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.9949
_exptl_absorpt_correction_T_min  0.9307
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_hydrogen_treatment    'idealized riding models'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2709
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_obs          0.0348
_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^)+(0.0542P)^2^+5.9272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1029
_refine_ls_wR_factor_obs         0.0980
_reflns_number_observed          2384
_reflns_number_total             2709
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b100603g.txt
_cod_data_source_block           La0904
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+5.9272P] 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^)+(0.0542P)^2^+5.9272P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3073.7(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7010586