Metathesis Catalysts with Fluorinated Unsymmetrical NHC Ligands
Masoud, Salekh M.; Mailyan, Artur K.; Dorcet, Vincent; Roisnel, Thierry; Dixneuf, Pierre H.; Bruneau, Christian; Osipov, Sergey N.; Organometallics 34 (2015) 2305–; doi:10.1021/om501077w

data_4085271
_publ_section_title
;
 Metathesis Catalysts with Fluorinated Unsymmetrical NHC Ligands
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2305
_journal_paper_doi               10.1021/om501077w
_journal_volume                  34
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C34 H38 Cl2 F6 N2 O2 Ru'
_chemical_formula_sum            'C34 H38 Cl2 F6 N2 O2 Ru'
_chemical_formula_weight         792.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 89.959(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.1887(6)
_cell_length_b                   42.551(3)
_cell_length_c                   17.8992(11)
_cell_measurement_reflns_used    7075
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.67
_cell_measurement_wavelength     0.71073
_cell_volume                     6998.4(8)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
           WinGX publication routines (Farrugia, 2012),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33354
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         15637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+7.7704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                12872
_reflns_number_total             15637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501077w_si_002.cif
_cod_data_source_block           5b
_cod_depositor_comments
;
Adding full bibliography for 4085270--4085271.cif.

2026-05-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C68 H76 Cl4 F12 N4 O4 Ru2'
_cod_original_formula_weight         1585.27
_cod_original_formula_moiety         '2(C34 H38 Cl2 F6 N2 O2 Ru)'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4085271