Spectroscopic Properties and Electronic Structure of Pentammineruthenium(II) Dinitrogen Oxide and Corresponding Nitrosyl Complexes: Binding Mode of N2O and Reactivity
Florian Paulat; Torben Kuschel; Christian Näther; V. K. K. Praneeth; Ole Sander; Nicolai Lehnert; Inorganic Chemistry 43 (2004) 6979–6994; doi:10.1021/ic049302i

data_4311933
_publ_section_title
;
 Spectroscopic Properties and Electronic Structure of
 Pentammineruthenium(II) Dinitrogen Oxide and Corresponding Nitrosyl
 Complexes: Binding Mode of N2O and Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6979
_journal_page_last               6994
_journal_paper_doi               10.1021/ic049302i
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Br3 H17 N6 O2 Ru'
_chemical_formula_weight         474.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2337(6)
_cell_length_b                   6.9982(4)
_cell_length_c                   14.5637(10)
_cell_measurement_temperature    150(2)
_cell_volume                     1246.85(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5088
_diffrn_reflns_theta_full        28.11
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    10.854
_exptl_crystal_density_diffrn    2.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.0021(3)
_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   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+2.5360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                1239
_reflns_number_total             1646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049302isi20040528_115557.cif
_cod_data_source_block           nico4
_cod_original_formula_sum        'H17 Br3 N6 O2 Ru'
_cod_database_code               4311933