Olefin metathesis catalysts bearing a pH-responsive NHC ligand: a feasible approach to catalyst separation from RCM products
Balof, Shawna L.; P'Pool, Steven J.; Berger, Nancy J.; Valente, Edward J.; Shiller, Alan M.; Schanz, Hans-Jörg; Dalton Transactions  (2008) 5791–5799; doi:10.1039/b809793c

data_7004655
_publ_section_title
;
 Olefin metathesis catalysts bearing a pH-responsive NHC ligand: a
 feasible approach to catalyst separation from RCM products
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              5791
_journal_page_last               5799
_journal_paper_doi               10.1039/b809793c
_journal_year                    2008
_chemical_formula_moiety         'C48 H72 Cl2 N4 P1 Ru1'
_chemical_formula_sum            'C48 H71 Cl2 N4 P Ru'
_chemical_formula_weight         907.07
_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                99.287(7)
_cell_angle_beta                 99.451(4)
_cell_angle_gamma                90.001(7)
_cell_formula_units_Z            2
_cell_length_a                   9.6949(5)
_cell_length_b                   13.969(2)
_cell_length_c                   17.5080(7)
_cell_measurement_reflns_used    14161
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5498
_cell_measurement_theta_min      2.9589
_cell_volume                     2307.4(4)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction)'
_computing_data_collection       'CrysAlis (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32061
_diffrn_reflns_theta_full        30.69
_diffrn_reflns_theta_max         30.69
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.82462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         13966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0545P)^2^+0.0371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                9628
_reflns_number_total             13966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809793c.txt
_cod_data_source_block           mc058
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004655