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_4063355
_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         'C75 H58 B F24 N P2 Ru '
_chemical_formula_sum            'C75 H58 B F24 N P2 Ru'
_chemical_formula_weight         1603.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.3977(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.310(2)
_cell_length_b                   20.172(3)
_cell_length_c                   21.551(3)
_cell_measurement_reflns_used    18257
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7077.9(17)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.054
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53736
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3240.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.31
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     965
_refine_ls_number_reflns         16087
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\245s^2^(Fo^2^)+(0.0585P)^2^+11.1325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                13785
_reflns_number_total             16087
_reflns_threshold_expression     F^2^>2.0\245s(F^2^)
_cod_data_source_file            om101109c_si_002.cif
_cod_data_source_block           '_5'
_cod_original_cell_volume        7078.0(15)
_cod_original_formula_sum        'C75 H58 B F24 N P2 Ru '
_cod_database_code               4063355