A latent ruthenium based olefin metathesis catalyst with a sterically demanding NHC ligand
Leitgeb, Anita; Abbas, Mudassar; Fischer, Roland C.; Poater, Albert; Cavallo, Luigi; Slugovc, Christian; Catalysis Science & Technology 2 (2012) 1640–; doi:10.1039/c2cy20311a

data_1556324
_publ_section_title
;
 A latent ruthenium based olefin metathesis catalyst with a sterically
 demanding NHC ligand
;
_journal_issue                   8
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              1640
_journal_paper_doi               10.1039/c2cy20311a
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C39 H52 Cl2 N2 O3 Ru, C H2 Cl2'
_chemical_formula_sum            'C40 H54 Cl4 N2 O3 Ru'
_chemical_formula_weight         853.72
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_creation_method           SHELXL-97
_audit_update_record
;
2012-01-18 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.812(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.5265(9)
_cell_length_b                   13.4139(9)
_cell_length_c                   29.7267(15)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      28.90
_cell_measurement_theta_min      2.26
_cell_volume                     8180.9(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            172715
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.37
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (multi-scan)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.236
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         19725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0217P)^2^+8.9872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                15084
_reflns_number_total             19725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cy20311a.txt
_cod_data_source_block           rf346_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1556324