Crystallization of highly soluble thioglucopyranoside ejected by coherent molecular vibrational excitation using a visible 10 fs pulsed laser
Iwakura, Izumi; Hashimoto, Sena; Okamura, Kotaro; Komori-Orisaku, Keiko; Akai, Shoji; Yabushita, Atsushi; New Journal of Chemistry 45 (2021) 12346–12350; doi:10.1039/D1NJ01429C

data_7060726
_publ_section_title
;
 Crystallization of highly soluble thioglucopyranoside ejected by coherent
 molecular vibrational excitation using a visible 10 fs pulsed laser
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12346
_journal_page_last               12350
_journal_paper_doi               10.1039/D1NJ01429C
_journal_volume                  45
_journal_year                    2021
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C33 H34 O5 S'
_chemical_formula_sum            'C33 H34 O5 S'
_chemical_formula_weight         542.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-10 deposited with the CCDC.	2021-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.166(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5003(8)
_cell_length_b                   4.5570(3)
_cell_length_c                   23.5269(17)
_cell_measurement_reflns_used    5806
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.34
_cell_measurement_theta_min      3.00
_cell_volume                     1414.89(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.626
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11368
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.583
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 1697 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.15(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6187
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0852P)^2^+0.1752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1498
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    0.917
_reflns_Friedel_fraction_max     0.911
_reflns_number_gt                5028
_reflns_number_total             6187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01429c2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 7060726.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7060726
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              16281