On the Immobilization of Ruthenium Metathesis Catalysts in Imidazolium Ionic Liquids
Consorti, Crestina S.; Aydos, Guilherme L. P.; Ebeling, Günter; Dupont, Jaırton; Organometallics 28 (2009) 4527–; doi:10.1021/om900376c

data_4069713
_publ_section_title
;
 On the Immobilization of Ruthenium Metathesis Catalysts in Imidazolium
 Ionic Liquids
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4527
_journal_paper_doi               10.1021/om900376c
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C38 H49 Cl2 F6 N4 O P Ru'
_chemical_formula_sum            'C38 H49 Cl2 F6 N4 O P Ru'
_chemical_formula_weight         894.75
_chemical_melting_point          413.15
_chemical_name_common            ((1,3-Bis(mes)H2Im))(L)(Cl)2Ru
_chemical_name_systematic
;
 ((1,3-Bis(mes)H2Im))(L)(Cl)2Ru
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-03-11T20:01:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.169(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8740(6)
_cell_length_b                   8.5802(3)
_cell_length_c                   25.5347(8)
_cell_measurement_reflns_used    9703
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3455
_cell_measurement_theta_min      2.5145
_cell_volume                     3971.6(2)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER APEX-II'
_computing_data_reduction        'BRUKER SOFTWARE'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2000)'
_computing_publication_material  'SHELXL-97 (Shekdrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'X8 APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            79760
_diffrn_reflns_theta_full        29.59
_diffrn_reflns_theta_max         29.59
_diffrn_reflns_theta_min         2.9
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 XPREP (Bruker, 2006) was used to perform the Gaussian absorption
        correction based on the face-indexed crystal size.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.096
_refine_diff_density_max         2.294
_refine_diff_density_min         -1.35
_refine_diff_density_rms         0.12
_refine_ls_extinction_coef       0.0045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         11097
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+11.9101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                9125
_reflns_number_total             11097
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om900376c_si_002.cif
_cod_data_source_block           teste1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '140C' was changed to '413.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     ' -P 2ybc'
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               4069713