1,2-Migration in the reactions of ruthenium vinyl carbene with propargyl alcohols
Zhou, Xiaoxi; Zhang, Chunhong; Lin, Yumei; He, Xumin; Zhang, Yan; Wang, Jianbo; Xia, Haiping; Org. Chem. Front. 1 (2014) 1077–; doi:10.1039/C4QO00152D

data_1553003
_publ_section_title
;
 1,2-Migration in the reactions of ruthenium vinyl carbene with propargyl
 alcohols
;
_journal_issue                   9
_journal_name_full               'Org. Chem. Front.'
_journal_page_first              1077
_journal_paper_doi               10.1039/C4QO00152D
_journal_volume                  1
_journal_year                    2014
_chemical_formula_moiety         'C59 H48 B Cl2  N O P2 Ru, C3H6Cl6 BF4'
_chemical_formula_sum            'C62 H54 B Cl8 F4 N O P2 Ru'
_chemical_formula_weight         1362.48
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                72.67(3)
_cell_angle_beta                 86.64(3)
_cell_angle_gamma                84.12(3)
_cell_formula_units_Z            2
_cell_length_a                   12.818(3)
_cell_length_b                   14.788(3)
_cell_length_c                   16.847(3)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.96
_cell_measurement_theta_min      6.07
_cell_volume                     3031.1(12)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23927
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6253
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.352
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1488P)^2^+11.9525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.2180
_reflns_number_gt                8587
_reflns_number_total             10655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qo00152d2.cif
_cod_data_source_block           1
_cod_original_cell_volume        3031.1(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1553003