Novel Olefin Metathesis Ruthenium Catalysts Bearing Backbone-Substituted Unsymmetrical NHC Ligands
Paradiso, Veronica; Bertolasi, Valerio; Grisi, Fabia; Organometallics 33 (2014) 5932–; doi:10.1021/om500731k

data_4084560
_publ_section_title
;
 Novel Olefin Metathesis Ruthenium Catalysts Bearing Backbone-Substituted
 Unsymmetrical NHC Ligands
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5932
_journal_paper_doi               10.1021/om500731k
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C40 H46 Cl2 N2 O Ru'
_chemical_formula_sum            'C40 H46 Cl2 N2 O Ru'
_chemical_formula_weight         742.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 117.9167(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.6791(2)
_cell_length_b                   14.5115(2)
_cell_length_c                   23.5392(3)
_cell_measurement_reflns_used    34855
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.37
_cell_volume                     7449.09(16)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP III (Burnet & Johnson, 1996)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995), PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et. al, 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and \w 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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34855
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'SORTAV (R.H. Blessing, Acta Cryst., 1995, A51, 339'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         10795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0438P)^2^+0.5648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                8156
_reflns_number_total             10795
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om500731k_si_002.cif
_cod_data_source_block           RU-1-new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4084560--4084561.cif.
;
_cod_original_cell_volume        7449.09(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4084560