Reactions of indenyl-functionalized imidazolium salts and N-heterocyclic carbenes with Ru3(CO)12
Zhang, Congying; Luo, Feng; Cheng, Bin; Li, Bin; Song, Haibin; Xu, Shansheng; Wang, Baiquan; Dalton Transactions  (2009) 7230–7235; doi:10.1039/b906933j

data_7001973
_publ_section_title
;
 Reactions of indenyl-functionalized imidazolium salts and
 N-heterocyclic carbenes with Ru3(CO)12
;
_journal_coden_ASTM              DTARAF
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7230
_journal_page_last               7235
_journal_paper_doi               10.1039/b906933j
_journal_year                    2009
_chemical_formula_moiety         'C28.25 H31.5 Br Cl2.5 N2 O Ru'
_chemical_formula_sum            'C28.25 H31.5 Br Cl2.5 N2 O Ru'
_chemical_formula_weight         684.66
_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                 96.283(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.291(3)
_cell_length_b                   27.990(7)
_cell_length_c                   18.336(4)
_cell_measurement_reflns_used    11455
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.5
_cell_volume                     5760(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53987
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  0.9176
_exptl_absorpt_correction_T_min  0.8109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2756
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.292
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.00081(7)
_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   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         13739
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+7.0649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                11338
_reflns_number_total             13739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B906933J.txt
_cod_data_source_block           726840
_cod_database_code               7001973