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_4513824
_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_sum            'C2 H5 Na3 O8'
_chemical_formula_weight         226.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.491(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3758(9)
_cell_length_b                   3.4577(2)
_cell_length_c                   10.3049(4)
_cell_measurement_reflns_used    2025
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.2763
_cell_measurement_theta_min      4.5263
_cell_volume                     696.15(6)
_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_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_type           'CuK\a '
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2833
_diffrn_reflns_theta_full        68.27
_diffrn_reflns_theta_max         68.27
_diffrn_reflns_theta_min         4.53
_diffrn_source                   'IuS microsource'
_exptl_absorpt_coefficient_mu    3.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0413P)^2^+0.7402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                580
_reflns_number_total             631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs5b02732_si_004.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 4513822--4513824.cif.'
_cod_database_code               4513824
_shelx_res_checksum              37463
_shelx_hkl_checksum              54958