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_7010585
_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            'C52 H50 N5 P2 Ru S4'
_chemical_formula_weight         1036.22
_chemical_name_systematic
; 
(Et4N)[Ru(dithiolate)2(PPh3)2]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.873(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.188(2)
_cell_length_b                   12.8718(11)
_cell_length_c                   22.896(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     4957.2(10)
_computing_cell_refinement       'CAD4 (Enraf-Nonius, 1985)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1985)'
_computing_data_reduction
;
Chi90s (Boyle, 1996)
Xcad4 (Harms, 1996)
SHELXTL-V5 (Siemens, 1994)
;
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8986
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8472
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             2140
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.984
_refine_ls_goodness_of_fit_obs   1.042
_refine_ls_hydrogen_treatment    'idealized with riding models'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8684
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      0.977
_refine_ls_restrained_S_obs      1.031
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_obs          0.0354
_refine_ls_shift/esd_max         0.035
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+3.5728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0937
_refine_ls_wR_factor_obs         0.0806
_reflns_number_observed          5936
_reflns_number_total             8684
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b100603g.txt
_cod_data_source_block           la9802
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+3.5728P] 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^)+(0.0376P)^2^+3.5728P] 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        4957.2(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7010585