Mechanism Investigations of the Endo Cycloisomerization of Alkynols through Isolation and Characterization of Ruthenium Complexes from the Reactions of Alkynes with a Ruthenium Complex
Liu, Pei Nian; Wen, Ting Bin; Ju, Kun Dong; Sung, Herman H.-Y.; Williams, Ian D.; Jia, Guochen; Organometallics 30 (2011) 2571–; doi:10.1021/om2001684

data_4064552
_publ_section_title
;
 Mechanism Investigations of the Endo Cycloisomerization of Alkynols
 through Isolation and Characterization of Ruthenium Complexes from the
 Reactions of Alkynes with a Ruthenium Complex
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2571
_journal_paper_doi               10.1021/om2001684
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C126 H130 B2 N6 O6 P2 Ru2'
_chemical_formula_weight         2110.06
_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                112.824(5)
_cell_angle_beta                 104.771(4)
_cell_angle_gamma                107.571(4)
_cell_formula_units_Z            1
_cell_length_a                   14.3083(7)
_cell_length_b                   15.0767(7)
_cell_length_c                   15.4095(7)
_cell_measurement_reflns_used    8370
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.34
_cell_measurement_theta_min      5.91
_cell_volume                     2646.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.920
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13956
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         71.55
_diffrn_reflns_theta_min         5.92
_exptl_absorpt_coefficient_mu    3.065
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.893
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                8497
_reflns_number_total             9512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2001684_si_001.cif
_cod_data_source_block           Complex17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2646.2(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064552