Reversibility of Disubstituted Vinylidene - Internal Alkyne Isomerization at Cationic Ruthenium and Iron Complexes
Mutoh, Yuichiro; Imai, Kohei; Kimura, Yusuke; Ikeda, Yousuke; Ishii, Youichi; Organometallics 30 (2011) 204–207; doi:10.1021/om101109c

data_4063356
_publ_section_title
;
 Reversibility of Disubstituted Vinylidene - Internal Alkyne Isomerization
 at Cationic Ruthenium and Iron Complexes
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              204
_journal_page_last               207
_journal_paper_doi               10.1021/om101109c
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C81 H56 B F24 Fe P3 '
_chemical_formula_sum            'C81 H56 B F24 Fe P3'
_chemical_formula_weight         1644.87
_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'
_cell_angle_alpha                108.781(2)
_cell_angle_beta                 109.2188(11)
_cell_angle_gamma                101.6986(18)
_cell_formula_units_Z            2
_cell_length_a                   15.385(4)
_cell_length_b                   16.247(4)
_cell_length_c                   17.241(4)
_cell_measurement_reflns_used    8981
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3615.7(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \245w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28166
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1668.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     992
_refine_ls_number_reflns         16028
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\245s^2^(Fo^2^)+(0.0755P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                10223
_reflns_number_total             16028
_reflns_threshold_expression     F^2^>2.0\245s(F^2^)
_cod_data_source_file            om101109c_si_002.cif
_cod_data_source_block           '_7'
_cod_original_cell_volume        3615.4(14)
_cod_original_formula_sum        'C81 H56 B F24 Fe P3 '
_cod_database_code               4063356