Cross-dimerisation between different cisoid- and transoid-1,3-dienes at a ruthenium(0) centre
Hirano, Masafumi; Inoue, Haruka; Okamoto, Takuya; Ueda, Takao; Komine, Nobuyuki; Komiya, Sanshiro; Wang, Xian-qi; Bennett, Martin A.; New Journal of Chemistry 37 (2013) 3433–; doi:10.1039/c3nj00429e

data_7053167
_publ_section_title
;
 Cross-dimerisation between different cisoid- and transoid-1,3-dienes at a
 ruthenium(0) centre
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3433
_journal_paper_doi               10.1039/c3nj00429e
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C15 H23 N Ru'
_chemical_formula_sum            'C15 H23 N Ru'
_chemical_formula_weight         318.42
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.572(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   12.7069(13)
_cell_length_b                   11.0731(8)
_cell_length_c                   20.3584(16)
_cell_measurement_reflns_used    2794
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.23
_cell_volume                     2806.3(4)
_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 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8756
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312.00
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.097
_refine_diff_density_max         3.560
_refine_diff_density_min         -1.880
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     149
_refine_ls_number_reflns         3059
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1056
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0661P)^2^+187.2178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2931
_reflns_number_gt                2733
_reflns_number_total             3059
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3nj00429e.txt
_cod_data_source_block           UED0215-1
_cod_original_cell_volume        2806.3(5)
_cod_database_code               7053167