Metallonitrosyl Fragment as Electron Acceptor: Intramolecular Charge Transfer, Long Range Electronic Coupling, and Electrophilic Reactivity in the trans-[NCRu(py)4(CN)Ru(py)4NO]3+ Ion
Federico Roncaroli; Luis M. Baraldo; Leonardo D. Slep; José A. Olabe; Inorganic Chemistry 41 (2002) 1930–1939; doi:10.1021/ic0109896

data_4317787
_publ_section_title
;
 Metallonitrosyl Fragment as Electron Acceptor: Intramolecular Charge
 Transfer, Long Range Electronic Coupling, and Electrophilic Reactivity in
 the trans-[NCRu(py)4(CN)Ru(py)4NO]3+ Ion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1930
_journal_page_last               1939
_journal_paper_doi               10.1021/ic0109896
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C34 H30 F6 Mo2 N4 O8'
_chemical_formula_weight         928.50
_chemical_name_common            compound4
_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
_cell_angle_alpha                72.345(8)
_cell_angle_beta                 76.084(7)
_cell_angle_gamma                66.923(7)
_cell_formula_units_Z            1
_cell_length_a                   9.069(8)
_cell_length_b                   9.712(9)
_cell_length_c                   12.165(11)
_cell_measurement_temperature    298(2)
_cell_volume                     930.2(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_method       'phi and omega scans'
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3914
_diffrn_reflns_theta_max         24.90
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.7116
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.162
_refine_ls_goodness_of_fit_obs   1.105
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         2835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_obs          0.0521
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+5.3917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1298
_refine_ls_wR_factor_obs         0.1181
_reflns_number_observed          2622
_reflns_number_total             2835
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0109896t_4.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+5.3917P] 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^)+(0.0333P)^2^+5.3917P] 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               4317787