On the Photochemical Behavior of the [Ru(NH3)4(NO)nicotinamide]3+ Cation and the Relative Stability of Light-Induced Metastable Isonitrosyl Isomers of Ru Complexes
Christopher Kim; Irina Novozhilova; M. Scott Goodman; Kimberly A. Bagley; Philip Coppens; Inorganic Chemistry 39 (2000) 5791–5795; doi:10.1021/ic000583d

data_4321663
_publ_contact_author
;
      Philip Coppens
      Department of Chemistry
      State University of New York at Buffalo
      Buffalo, NY 14260-3000
      USA
;
_publ_contact_author_email       coppens@acsu.buffalo.edu
_publ_contact_author_fax         '716 645 6948'
_publ_contact_author_phone       '716 645 6800'
_publ_section_title
;
 On the Photochemical Behavior of the [Ru(NH3)4(NO)nicotinamide]3+ Cation
 and the Relative Stability of Light-Induced Metastable Isonitrosyl
 Isomers of Ru Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5791
_journal_page_last               5795
_journal_paper_doi               10.1021/ic000583d
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C6 H20 F6 N8 O6 Ru Si'
_chemical_formula_weight         543.46
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.264(3)
_cell_length_b                   9.2147(18)
_cell_length_c                   15.339(3)
_cell_measurement_temperature    90(2)
_cell_volume                     1733.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.831
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device_type  'SMART CCD 1000'
_diffrn_measurement_method       'oscillation around \w axis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9618
_diffrn_reflns_theta_full        28.87
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  0.88207
_exptl_absorpt_correction_T_min  0.79426
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SHELXTL NT Version 5.10, G. M. Sheldrick, Program for 
the Refinement of Crystal Structures, 
University of Gottingen, Germany, (1997).' 
;
_exptl_crystal_colour            red-yellow
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0123(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+2.4776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                3422
_reflns_number_total             3789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000583d.cif
_cod_data_source_block           '[Ru(NH3)4(NO)nicotinamide]3+'
_cod_database_code               4321663