A Prolific Catalyst for Selective Conversion of Neat Glycerol to Lactic Acid
Lu, Zhiyao; Demianets, Ivan; Hamze, Rasha; Terrile, Nicholas J.; Williams, Travis J.; ACS Catalysis 6 (2016) 2014–; doi:10.1021/acscatal.5b02732

data_4513822
_publ_section_title
;
 A Prolific Catalyst for Selective Conversion of Neat Glycerol to Lactic
 Acid
;
_journal_issue                   3
_journal_name_full               'ACS Catalysis'
_journal_page_first              2014
_journal_paper_doi               10.1021/acscatal.5b02732
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C18 H23 Ir N3, C F3 O3 S'
_chemical_formula_sum            'C19 H23 F3 Ir N3 O3 S'
_chemical_formula_weight         622.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 109.5060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9292(12)
_cell_length_b                   12.2212(10)
_cell_length_c                   12.2965(10)
_cell_measurement_reflns_used    9381
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.5561
_cell_measurement_theta_min      2.2072
_cell_volume                     2114.8(3)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_publication_material  'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34687
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         2.21
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    6.464
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_crystal_colour            'clear orange-red'
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.375
_refine_diff_density_min         -1.018
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         6447
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+1.3199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                5285
_reflns_number_total             6447
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs5b02732_si_003.cif
_cod_data_source_block           C19H23F3IrN3O3S
_cod_depositor_comments
'Adding full bibliography for 4513822--4513824.cif.'
_cod_database_code               4513822
_shelx_res_checksum              70852
_shelx_hkl_checksum              65664