Facile, Thermoreversible Cycloaddition of Small Molecules to a Ruthenium(II) Arene β-Diketiminate
Phillips, Andrew D.; Laurenczy, Gábor; Scopelliti, Rosario; Dyson, Paul J.; Organometallics 26 (2007) 1120–; doi:10.1021/om070017r

data_4073015
_publ_section_title
;
 Facile, Thermoreversible Cycloaddition of Small Molecules to a
 Ruthenium(II) Arene \b-Diketiminate
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1120
_journal_paper_doi               10.1021/om070017r
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C29 H32 Cl3 F3 N2 O3 Ru S'
_chemical_formula_weight         753.05
_chemical_name_common            BzRuNacNacMeOTf.CHCl3
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                111.714(11)
_cell_angle_beta                 95.980(8)
_cell_angle_gamma                105.253(9)
_cell_formula_units_Z            2
_cell_length_a                   11.6585(10)
_cell_length_b                   12.3944(16)
_cell_length_c                   12.7267(14)
_cell_measurement_reflns_used    5169
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.66415
_cell_measurement_theta_min      2.18715
_cell_volume                     1606.1(4)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Diamond (Brandenburg, 2006)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 7
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Oxford Diffraction KM4/Sapphire CCD'
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.1030
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9203
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.9975
_exptl_absorpt_correction_T_min  0.7195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
c.f. R.H. Blessing, Acta Cryst. (1995), a51, 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.942
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0745P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                3133
_reflns_number_total             4659
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            om070017rsi20070108_083327.cif
_cod_data_source_block           adp156
_cod_original_cell_volume        1606.1(3)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4073015