Bonding Properties of a Novel Inorganometallic Complex, Ru(SnPh3)2(CO)2(iPr-DAB) (iPr-DAB =N,N'-Diisopropyl-1,4-diaza-1,3-butadiene), and its Stable Radical-Anion, Studied by UV-Vis, IR, and EPR Spectroscopy, (Spectro-) Electrochemistry, and Density Functional Calculations
Maxim P. Aarnts; Maikel P. Wilms; Karin Peelen; Jan Fraanje; Kees Goubitz; František Hartl; Derk J. Stufkens; Evert Jan Baerends; Antonín Vlček; Inorganic Chemistry 35 (1996) 5468–5477; doi:10.1021/ic960042h

data_4323900
_publ_section_title
;
 Bonding Properties of a Novel Inorganometallic Complex,
 Ru(SnPh3)2(CO)2(iPr-DAB) (iPr-DAB
 =N,N'-Diisopropyl-1,4-diaza-1,3-butadiene), and its Stable Radical-Anion,
 Studied by UV-Vis, IR, and EPR Spectroscopy, (Spectro-) Electrochemistry,
 and Density Functional Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5468
_journal_page_last               5477
_journal_paper_doi               10.1021/ic960042h
_journal_volume                  35
_journal_year                    1996
_chemical_formula_moiety         'C46 H46 N2 O2 Ru Sn2'
_chemical_formula_sum            'C67 H67 N2 O2 Ru Sn2'
_chemical_formula_weight         997.8
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             96-01-19
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                71.24(2)
_cell_angle_beta                 86.91(4)
_cell_angle_gamma                77.89(3)
_cell_formula_units_Z            2
_cell_length_a                   11.662(6)
_cell_length_b                   13.902(3)
_cell_length_c                   19.634(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    213
_cell_measurement_theta_max      46.5
_cell_measurement_theta_min      36
_cell_volume                     2946.7(17)
_computing_cell_refinement       'Local program CELCON'
_computing_data_collection       'Enraf-Nonius Cad-4 software'
_computing_data_reduction        'xtal_ADDREF (Davenport & Hall, 1990)'
_computing_molecular_graphics
'xtal_ORTEP (Davenport, Hall & Dreissig, 1992)'
_computing_publication_material
'xtal_BONDLa (Dreissig, Doherty, Stewart &  Hall, 1990)_CIFIO (Hall, 1990)'
_computing_structure_refinement  'xtal_CRYLSQ  (Olthof-Hazekamp, 1990)'
_computing_structure_solution    'xtal_SIMPEL (Schenk & Hall, 1990)'
_diffrn_ambient_temperature      213
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8879
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         59.92
_diffrn_reflns_theta_min         3.43
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    92.85
_exptl_absorpt_correction_T_max  2.79
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   'empirical (DIFABS: Walker & Stuart, 1983)'
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_description       'block shaped'
_exptl_crystal_F_000             1286
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         4.033
_refine_diff_density_min         -4.169
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       752(303)
_refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.045
_refine_ls_hydrogen_treatment    'not refined'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .12
_refine_ls_R_factor_obs          .12
_refine_ls_shift/esd_max         .594
_refine_ls_shift/esd_mean        .061
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(5.28 + F~obs + 0.014F~obs^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .179
_refine_ls_wR_factor_obs         .179
_reflns_d_resolution_high        .891
_reflns_d_resolution_low         12.855
_reflns_limit_h_max              0
_reflns_limit_h_min              -12
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              20
_reflns_limit_l_min              -22
_reflns_number_observed          6455
_reflns_number_total             8879
_reflns_observed_criterion       refl_observed_if_I_obs>_2.50_sigma(I_obs)
_cod_data_source_file            ic960042h.cif
_cod_data_source_block           IC960042H
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/(5.28 + F~obs +
0.014F~obs^2^) ' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/(5.28 + F~obs + 0.014F~obs^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2947(2)
_cod_original_sg_symbol_Hall     -P_1
_cod_original_formula_sum        'C46 H46 N2 O2 Ru Sn2 . 3.5(C6 H6)'
_cod_database_code               4323900