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_4063357
_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         'C50 H84 Cl2 N5 O1 P1 Ru1'
_chemical_formula_sum            'C50 H84 Cl2 N5 O P Ru'
_chemical_formula_weight         974.16
_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                94.807(2)
_cell_angle_beta                 102.265(2)
_cell_angle_gamma                111.302(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0338(3)
_cell_length_b                   15.1641(5)
_cell_length_c                   15.8446(4)
_cell_measurement_reflns_used    14119
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      3
_cell_volume                     2590.85(14)
_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      150(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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    0.0695
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28748
_diffrn_reflns_theta_full        30.64
_diffrn_reflns_theta_max         30.64
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.9540
_exptl_absorpt_correction_T_min  0.8144
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.033
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         15636
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+6.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                11008
_reflns_number_total             15636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100633f_si_002.cif
_cod_data_source_block           up039
_cod_original_cell_volume        2590.85(13)
_cod_database_code               4063357