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_7010584
_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_moiety         '2(C8 H20 N 1+), (C8 Br2 N4 Ru S4 2-)'
_chemical_formula_sum            'C24 H40 Br2 N6 Ru S4'
_chemical_formula_weight         801.75
_chemical_name_systematic
; 
(Et4N)2Ru[S2C2(CN)2]2Br2 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.457(7)
_cell_angle_beta                 88.446(7)
_cell_angle_gamma                81.798(7)
_cell_formula_units_Z            1
_cell_length_a                   7.2017(6)
_cell_length_b                   9.4615(8)
_cell_length_c                   12.5828(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     821.38(13)
_computing_cell_refinement       'CAD4-ARGUS (Enraf-Nonius, 1994)'
_computing_data_collection       'CAD4-ARGUS (Enraf-Nonius, 1994)'
_computing_data_reduction
;
Chi90s (Boyle, 1997), Xcad4 (Harms, 1996), SHELXTL-v5 (Siemens, 1994)
;
_computing_molecular_graphics    'ORTEP-III for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL-v5 (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2891
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_T_max  0.6240
_exptl_absorpt_correction_T_min  0.4260
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
Absorption correction was based on psi-scan data of 6 reflecations 
(North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351).
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.3862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                2510
_reflns_number_total             2891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100603g.txt
_cod_data_source_block           la1806
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_database_code               7010584