Selective and high yield transformation of glycerol to lactic acid using NNN pincer ruthenium catalysts.
Dutta, Moumita; Das, Kanu; Prathapa, Siriyara Jagannatha; Srivastava, Hemant Kumar; Kumar, Akshai; Chemical communications (Cambridge, England) 56 (2020) 9886–9889; doi:10.1039/d0cc02884c

data_7126886
_publ_section_title
;
 Selective and high yield transformation of glycerol to lactic acid using
 NNN pincer ruthenium catalysts.
;
_journal_issue                   68
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9886
_journal_page_last               9889
_journal_paper_doi               10.1039/d0cc02884c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C35 H42 Cl6 N3 P Ru'
_chemical_formula_sum            'C35 H42 Cl6 N3 P Ru'
_chemical_formula_weight         849.45
_chemical_name_common            (tBu2NNN)RuCl2(PPh3)
_chemical_name_systematic        (tBu2NNN)RuCl2(PPh3)
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-20 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.093(4)
_cell_length_b                   20.363(5)
_cell_length_c                   23.088(6)
_cell_measurement_reflns_used    1010
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.90
_cell_measurement_theta_min      2.39
_cell_volume                     7566(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.5367
_diffrn_reflns_av_unetI/netI     0.1788
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            222123
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         1.764
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1273 before and 0.1098 after correction.
The Ratio of minimum to maximum transmission is 0.7386.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       block
_exptl_crystal_F_000             3472
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane, Dichloromethane'
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         8640
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.2603
_refine_ls_R_factor_gt           0.1091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1386P)^2^+33.9740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2416
_refine_ls_wR_factor_ref         0.3385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3319
_reflns_number_total             8640
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02884c2.cif
_cod_data_source_block           kd_345_0m_a
_cod_depositor_comments
'Adding full bibliography for 7126886--7126887.cif.'
_cod_database_code               7126886
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.766
_shelx_estimated_absorpt_t_max   0.825
_shelx_res_checksum              18477
_shelx_hkl_checksum              34452