pH-Responsive Ruthenium-Based Olefin Metathesis Catalysts: Controlled Ring-Opening Metathesis Polymerization in Alcoholic and Aqueous Media upon Acid Addition
Dunbar, Miles A.; Balof, Shawna L.; Roberts, Adam N.; Valente, Edward J.; Schanz, Hans-Jörg; Organometallics 30 (2011) 199–203; doi:10.1021/om100633f

data_4063358
_publ_section_title
;
 pH-Responsive Ruthenium-Based Olefin Metathesis Catalysts: Controlled
 Ring-Opening Metathesis Polymerization in Alcoholic and Aqueous Media
 upon Acid Addition
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              199
_journal_page_last               203
_journal_paper_doi               10.1021/om100633f
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C42 H66 Cl2 N5 P1 Ru1'
_chemical_formula_sum            'C42 H66 Cl2 N5 P Ru'
_chemical_formula_weight         843.94
_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                 91.144(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.2038(12)
_cell_length_b                   8.7691(3)
_cell_length_c                   31.6887(14)
_cell_measurement_reflns_used    5010
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      3
_cell_volume                     8669.2(6)
_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      298(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1129
_diffrn_reflns_av_sigmaI/netI    0.2483
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            44310
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_correction_T_min  0.8689
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.596
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         12588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.596
_refine_ls_R_factor_all          0.1842
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0148P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                3643
_reflns_number_total             12588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100633f_si_002.cif
_cod_data_source_block           up044a
_cod_database_code               4063358