Sustainable aviation fuel from prehydrolysis liquors
Lebedeva, Daria; Schick, Lars William; Cracco, Daniel; Sangsuwan, Withsakorn; Castiella-Ona, Gonzalo; Silva, Dagoberto O.; Marson, Alessandro; Svensson Grape, Erik; Inge, A. Ken; Rossi, Liane M.; Subbotina, Elena; Manzardo, Alessandro; Samec, Joseph S. M.; Green Chemistry 26 (2024) 7258–7267; doi:10.1039/D4GC01257G

data_7248670
_publ_section_title
;
 Sustainable aviation fuel from prehydrolysis liquors
;
_journal_issue                   12
_journal_name_full               'Green Chemistry'
_journal_page_first              7258
_journal_page_last               7267
_journal_paper_doi               10.1039/D4GC01257G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C12 H16 O6'
_chemical_formula_sum            'C12 H16 O6'
_chemical_formula_weight         256.25
_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'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2023-11-14 deposited with the CCDC.	2024-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.7090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1937(2)
_cell_length_b                   9.3874(3)
_cell_length_c                   8.8093(3)
_cell_measurement_reflns_used    7238
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      72.19
_cell_measurement_theta_min      6.22
_cell_volume                     588.03(3)
_computing_cell_refinement       'Bruker AXS APEX 3 v2017.3-0'
_computing_data_collection       'Bruker AXS APEX 3 v2017.3-0'
_computing_data_reduction        'Bruker AXS APEX 3 v2017.3-0'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10018
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.243
_diffrn_reflns_theta_min         6.224
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       stubby
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0328P)^2^+0.1737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1052
_reflns_number_total             1155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4gc01257g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7248670--7248672.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7248670
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              56096
_shelx_hkl_checksum              7285