Efficient acceptorless dehydrogenation of secondary alcohols to ketones mediated by a PNN-Ru(ii) catalyst
Wang, Zheng; Pan, Bing; Liu, Qingbin; Yue, Erlin; Solan, Gregory A.; Ma, Yanping; Sun, Wen-Hua; Catal. Sci. Technol. 7 (2017) 1654–; doi:10.1039/C7CY00342K

data_1545973
_publ_section_title
;
 Efficient acceptorless dehydrogenation of secondary alcohols to ketones
 mediated by a PNN-Ru(ii) catalyst
;
_journal_issue                   8
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              1654
_journal_paper_doi               10.1039/C7CY00342K
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C41 H40 Cl2 N2 P2 Ru'
_chemical_formula_sum            'C41 H40 Cl2 N2 P2 Ru'
_chemical_formula_weight         794.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-02-20 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.188(2)
_cell_length_b                   25.322(5)
_cell_length_c                   16.401(3)
_cell_measurement_reflns_used    8163
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.03
_cell_volume                     4638.6(15)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.1055
_diffrn_reflns_av_sigmaI/netI    0.1117
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26111
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.54167
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.077
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+7.4292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1921
_reflns_number_gt                5958
_reflns_number_total             8142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cy00342k2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        4638.6(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1545973
_refine_ls_r_factor_ref          0.0981