Synthesis and Characterization of Nitrosyl Diruthenium Complexes. Interaction between NO and CO across the Metal-Metal Bond
Baocheng Han; Jianguo Shao; Zhongping Ou; Tuan D. Phan; Jing Shen; John L. Bear; Karl M. Kadish; Inorganic Chemistry 43 (2004) 7741–7751; doi:10.1021/ic048983e

data_4312070
_publ_section_title
;
 Synthesis and Characterization of Nitrosyl Diruthenium Complexes.
 Interaction between NO and CO across the Metal-Metal Bond
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7741
_journal_page_last               7751
_journal_paper_doi               10.1021/ic048983e
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C55 H50 N9 O2 Ru2'
_chemical_formula_weight         1071.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.178(2)
_cell_length_b                   14.178(2)
_cell_length_c                   23.734(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4770.9(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18439
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.686
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             2188
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.369
_refine_ls_goodness_of_fit_obs   1.287
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.401
_refine_ls_restrained_S_obs      1.287
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_obs          0.0428
_refine_ls_shift/esd_max         -0.105
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+14.3898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1104
_refine_ls_wR_factor_obs         0.0833
_reflns_number_observed          1221
_reflns_number_total             1735
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic048983esi20040727_052227.cif
_cod_data_source_block           sgb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+14.3898P] 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^)+(0.0175P)^2^+14.3898P] 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        4770.8(13)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               4312070