A Hexanuclear Ruthenium Carbonyl Cluster Containing both μ3-Nitrene and μ5-Nitrido Ligands
Kenneth Ka Hong Lee; Wing Tak Wong; Inorganic Chemistry 35 (1996) 5393–5395; doi:10.1021/ic960161x

data_4323886
_publ_section_title
;
 A Hexanuclear Ruthenium Carbonyl Cluster Containing both \m3-Nitrene and
 \m5-Nitrido Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5393
_journal_page_last               5395
_journal_paper_doi               10.1021/ic960161x
_journal_volume                  35
_journal_year                    1996
_chemical_formula_moiety         'C19 H10 N2 O19 Ru6 '
_chemical_formula_sum            'C19 H10 N2 O19 Ru6'
_chemical_formula_weight         1176.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Thu May 22 07:59:27 2026'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 100.30(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.338(6)
_cell_length_b                   33.415(7)
_cell_length_c                   10.516(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      19.7
_cell_measurement_theta_min      13.3
_cell_volume                     3228(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.00415
_diffrn_orient_matrix_UB_12      -0.02650
_diffrn_orient_matrix_UB_13      -0.04468
_diffrn_orient_matrix_UB_21      -0.02591
_diffrn_orient_matrix_UB_22      0.01370
_diffrn_orient_matrix_UB_23      -0.08556
_diffrn_orient_matrix_UB_31      0.10563
_diffrn_orient_matrix_UB_32      0.00232
_diffrn_orient_matrix_UB_33      -0.00494
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.39
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4624
_diffrn_reflns_theta_max         22.49
_diffrn_standards_decay_%        -0.64
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.816
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.421
_exptl_crystal_description
;
;
_exptl_crystal_F_000             2216.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.505
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         2883
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0344
_refine_ls_shift/esd_max         0.0090
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0367
_reflns_number_observed          2883
_reflns_number_total             4322
_reflns_observed_criterion       3.00
_cod_data_source_file            ic960161x.cif
_cod_data_source_block           wong207-lkh025-1
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C19 H10 N2 O19 Ru6 '
_cod_database_code               4323886