Ruthenium Olefin Metathesis Catalysts Bearing anN-Fluorophenyl-N-Mesityl-Substituted UnsymmetricalN-Heterocyclic Carbene
Vougioukalakis, Georgios C.; Grubbs, Robert H.; Organometallics 26 (2007) 2469–; doi:10.1021/om0610593

data_4072809
_publ_section_title
;
 Ruthenium Olefin Metathesis Catalysts Bearing
 anN-Fluorophenyl-N-Mesityl-Substituted UnsymmetricalN-Heterocyclic
 Carbene
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2469
_journal_paper_doi               10.1021/om0610593
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C28 H30 Cl2 F2 N2 O Ru'
_chemical_formula_sum            'C28 H30 Cl2 F2 N2 O Ru'
_chemical_formula_weight         620.51
_chemical_name_systematic
; 
 ? 
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.5310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0577(5)
_cell_length_b                   10.1643(3)
_cell_length_c                   17.1021(5)
_cell_measurement_reflns_used    24143
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      43.26
_cell_measurement_theta_min      2.39
_cell_volume                     2718.59(14)
_computing_cell_refinement       'Bruker SAINT v6.45A'
_computing_data_collection       'Bruker SMART v5.630'
_computing_data_reduction        'Bruker SAINT v6.45A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF v6.12'
_computing_structure_refinement  'Bruker XL v6.12'
_computing_structure_solution    'Bruker XS v6.12'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans at 8 \f settings'
_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  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            64388
_diffrn_reflns_theta_full        44.11
_diffrn_reflns_theta_max         44.11
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.8880
_exptl_absorpt_correction_T_min  0.8108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Trichroic - Brown/olive/bright green'
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blade
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    Unrestrained
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     445
_refine_ls_number_reflns         18912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                12464
_reflns_number_total             18912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0610593si20070209_054600.cif
_cod_data_source_block           gcv01
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' 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 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Difference Fourier map' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2718.58(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4072809