Synthesis of Imidazolium-Tethered Ruthenium(II)-Arene Complexes and Their Application in Biphasic Catalysis
Geldbach, Tilmann J.; Laurenczy, Gábor; Scopelliti, Rosario; Dyson, Paul J.; Organometallics 25 (2006) 733–; doi:10.1021/om050849u

data_4074736
_publ_section_title
;
 Synthesis of Imidazolium-Tethered Ruthenium(II)-Arene Complexes and Their
 Application in Biphasic Catalysis
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              733
_journal_paper_doi               10.1021/om050849u
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C54 H50 B Cl2 N2 P Ru'
_chemical_formula_weight         940.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.298(19)
_cell_angle_beta                 101.259(17)
_cell_angle_gamma                99.948(16)
_cell_formula_units_Z            2
_cell_length_a                   10.0450(17)
_cell_length_b                   14.974(3)
_cell_length_c                   16.593(4)
_cell_measurement_reflns_used    2707
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.9756
_cell_measurement_theta_min      2.17915
_cell_volume                     2265.0(9)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.719
_diffrn_measured_fraction_theta_max 0.719
_diffrn_measurement_device_type  'Oxford Diffraction KM4/Sapphire CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0734
_diffrn_reflns_av_sigmaI/netI    0.1312
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8809
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
; 
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)   
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.838
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         5738
_refine_ls_number_restraints     209
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                3294
_reflns_number_total             5738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050849usi20051004_052303.cif
_cod_data_source_block           pd174
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2264.9(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074736