Acceptorless dehydrogenation and dehydrogenative coupling of alcohols catalysed by protic NHC ruthenium complexes.
Chang, Weihong; Gong, Xue; Wang, Shuizhong; Xiao, Ling-Ping; Song, Guoyong; Organic & biomolecular chemistry 15 (2017) 3466–3471; doi:10.1039/c7ob00542c

data_7155544
_publ_section_title
;
 Acceptorless dehydrogenation and dehydrogenative coupling of alcohols
 catalysed by protic NHC ruthenium complexes.
;
_journal_issue                   16
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3466
_journal_page_last               3471
_journal_paper_doi               10.1039/c7ob00542c
_journal_volume                  15
_journal_year                    2017
_chemical_formula_sum            'C27 H42 Cl N2 P Ru'
_chemical_formula_weight         562.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-23 deposited with the CCDC.
2017-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.7804(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.74606(16)
_cell_length_b                   10.64439(15)
_cell_length_c                   19.7255(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2644.87(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11464
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.9338
_exptl_absorpt_correction_T_min  0.8304
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+1.6657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                4576
_reflns_number_total             5191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ob00542c2.cif
_cod_data_source_block           exp_4237
_cod_depositor_comments
'Adding full bibliography for 7155544--7155545.cif.'
_cod_original_cell_volume        2644.88(6)
_cod_database_code               7155544