Cross-Metathesis of Vinyl Halides. Scope and Limitations of Ruthenium-Based Catalysts
Macnaughtan, Marisa L.; Gary, J. Brannon; Gerlach, Deidra L.; Johnson, Marc J. A.; Kampf, Jeff W.; Organometallics 28 (2009) 2880–; doi:10.1021/om800463n

data_4068272
_publ_section_title
;
 Cross-Metathesis of Vinyl Halides. Scope and Limitations of
 Ruthenium-Based Catalysts
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2880
_journal_paper_doi               10.1021/om800463n
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C44 H54 Cl4 F2 N4 Ru2 , 2(C H Cl3)'
_chemical_formula_sum            'C46 H56 Cl10 F2 N4 Ru2'
_chemical_formula_weight         1259.59
_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                90.295(4)
_cell_angle_beta                 97.646(4)
_cell_angle_gamma                109.138(3)
_cell_formula_units_Z            2
_cell_length_a                   12.896(3)
_cell_length_b                   14.961(3)
_cell_length_c                   16.779(4)
_cell_measurement_reflns_used    3823
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.22
_cell_volume                     3027.1(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART-APEX'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0631
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31138
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.9171
_exptl_absorpt_correction_T_min  0.8671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  Blessing, R. Acta Cryst. (1995) A51 33-38.
  Sheldrick, G.  SADABS (Version 2007/4) Bruker AXS area
  detector absorption and other corrections, University of
  Gottingen, Germany 2007.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.15
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_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.927
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     517
_refine_ls_number_reflns         14891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                9369
_reflns_number_total             14891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800463n_si_002.cif
_cod_data_source_block           mm773
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3027.0(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068272