Ruthenium-catalyzed regioselective [2 + 2 + 2] cyclotrimerization of trifluoromethyl group substituted internal alkynes.
Kawatsura, Motoi; Yamamoto, Mitsuaki; Namioka, Junya; Kajita, Koji; Hirakawa, Takuya; Itoh, Toshiyuki; Organic letters 13 (2011) 1001–1003; doi:10.1021/ol1030734

data_1501957
_publ_section_title
;
 Ruthenium-catalyzed regioselective [2 + 2 + 2] cyclotrimerization of
 trifluoromethyl group substituted internal alkynes.
;
_journal_issue                   5
_journal_name_full               'Organic letters'
_journal_page_first              1001
_journal_page_last               1003
_journal_paper_doi               10.1021/ol1030734
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C42 H28 F6 N O3 P Ru '
_chemical_formula_sum            'C42 H28 F6 N O3 P Ru'
_chemical_formula_weight         840.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.869(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.192(5)
_cell_length_b                   18.427(5)
_cell_length_c                   18.549(6)
_cell_measurement_reflns_used    14220
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      3.0
_cell_volume                     3789(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.103
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31542
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1696.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     515
_refine_ls_number_reflns         4713
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0012Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                4666
_reflns_number_total             8336
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol1030734_si_001.cif
_cod_data_source_block           '_My-2_____________________'
_cod_original_cell_volume        3790(2)
_cod_original_formula_sum        'C42 H28 F6 N O3 P Ru '
_cod_database_code               1501957