Stoichiometric formation of conjugated dienyl ketones from 1,3-dienes and ketenes at a ruthenium(0) centre
Hirano, Masafumi; Okamoto, Takuya; Komine, Nobuyuki; Komiya, Sanshiro; New J. Chem. 38 (2014) 5052–; doi:10.1039/C4NJ01001A

data_7054375
_publ_section_title
;
 Stoichiometric formation of conjugated dienyl ketones from 1,3-dienes and
 ketenes at a ruthenium(0) centre
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              5052
_journal_paper_doi               10.1039/C4NJ01001A
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C30 H35 N O Ru'
_chemical_formula_sum            'C30 H35 N O Ru'
_chemical_formula_weight         526.68
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.135(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   22.436(6)
_cell_length_b                   8.563(2)
_cell_length_c                   13.950(4)
_cell_measurement_reflns_used    6769
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.01
_cell_volume                     2598.9(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20238
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            paleYellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1096.00
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.058
_refine_diff_density_max         1.730
_refine_diff_density_min         -0.770
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5921
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s^2^(Fo^2^)+(0.0702P)^2^+4.7158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1513
_reflns_number_gt                4533
_reflns_number_total             5921
_reflns_threshold_expression     F^2^>2.0s(F^2^)
_cod_data_source_file            c4nj01001a1.cif
_cod_data_source_block           complex-2aa
_cod_depositor_comments          'Adding full bibliography for 7054375.cif.'
_cod_original_cell_volume        2598.8(12)
_cod_database_code               7054375