Catalytic conversion of biomass derivatives to lactic acid with increased selectivity in an aqueous tin(ii) chloride/choline chloride system
Bayu, Asep; Yoshida, Akihiro; Karnjanakom, Surachai; Kusakabe, Katsuki; Hao, Xiaogang; Prakoso, Tirto; Abudula, Abuliti; Guan, Guoqing; Green Chemistry 20 (2018) 4112–; doi:10.1039/C8GC01022F

data_7231389
_publ_section_title
;
 Catalytic conversion of biomass derivatives to lactic acid with increased
 selectivity in an aqueous tin(ii) chloride/choline chloride system
;
_journal_issue                   17
_journal_name_full               'Green Chemistry'
_journal_page_first              4112
_journal_paper_doi               10.1039/C8GC01022F
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C15 H45 Cl9 N3 O4.5 Sn3'
_chemical_formula_weight         1014.66
_chemical_name_systematic        'Choline trichlorostanate'
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-06-26 deposited with the CCDC.
2018-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.25
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.459
_cell_length_b                   9.190
_cell_length_c                   23.790
_cell_measurement_reflns_used    13123
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      54.96
_cell_measurement_theta_min      6.04
_cell_volume                     3365.624
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  Imaging
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1523
_diffrn_reflns_av_unetI/netI     0.1452
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14376
_diffrn_reflns_point_group_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         3.021
_exptl_absorpt_coefficient_mu    2.952
_exptl_crystal_colour            Chlorless
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_description       Block
_exptl_crystal_F_000             1980
_refine_diff_density_max         6.225
_refine_diff_density_min         -2.397
_refine_diff_density_rms         0.370
_refine_ls_abs_structure_details
;
 Flack x determined using 1790 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6717
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.175
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1021P)^2^+136.7866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.2223
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_full    0.792
_reflns_Friedel_fraction_max     0.752
_reflns_number_gt                5790
_reflns_number_total             6717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8gc01022f2.cif
_cod_data_source_block           num33_a
_cod_depositor_comments          'Adding full bibliography for 7231389.cif.'
_cod_original_cell_volume        3365.6
_cod_original_formula_sum        'C15 H45 Cl9 N3 O4.50 Sn3'
_cod_database_code               7231389
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              12972