One pot tandem dehydrogenative cross-coupling of primary and secondary alcohols by ruthenium amido-functionalized 1,2,4-triazole derived N-heterocyclic carbene complexes
Kumar, Anuj; Ta, Sabyasachi; Nettem, Chandrasekhar; Tanski, Joseph M.; Rajaraman, Gopalan; Ghosh, Prasenjit; RSC Advances 12 (2022) 28961–28984; doi:10.1039/D2RA05531G

data_7245677
_publ_section_title
;
 One pot tandem dehydrogenative cross-coupling of primary and secondary
 alcohols by ruthenium amido-functionalized 1,2,4-triazole derived
 N-heterocyclic carbene complexes
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              28961
_journal_page_last               28984
_journal_paper_doi               10.1039/D2RA05531G
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C26 H29 Cl N4 O2 Ru'
_chemical_formula_sum            'C26 H29 Cl N4 O2 Ru'
_chemical_formula_weight         566.05
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-04-27 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                92.4340(10)
_cell_angle_beta                 93.6720(10)
_cell_angle_gamma                95.5490(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7727(4)
_cell_length_b                   10.5843(4)
_cell_length_c                   11.9045(5)
_cell_measurement_reflns_used    4968
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.52
_cell_volume                     1221.61(9)
_computing_cell_refinement       'SAINT (Bruker 2007)'
_computing_data_collection       'APEX2 (Bruker 2007)'
_computing_data_reduction        'SAINT (Bruker 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15488
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.9769
_exptl_absorpt_correction_T_min  0.9189
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'twinabs 2008/4'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.525
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         7378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0524P)^2^+0.0951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                6057
_reflns_number_total             7604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ra05531g2.cif
_cod_data_source_block           pg1313ru_0t
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7245677