Accounting for electron-beam-induced warping of molecular nanocrystals in MicroED structure determination.
Vlahakis, Niko; Clauss, Arden; Rodriguez, Jose A.; IUCrJ 12 (2025) –; doi:10.1107/S2052252524012132

data_1573873
_publ_section_title
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 Accounting for electron-beam-induced warping of molecular nanocrystals in
 MicroED structure determination.
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_journal_coeditor_code           NF5001SUP1
_journal_issue                   2
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252524012132
_journal_volume                  12
_journal_year                    2025
_chemical_absolute_configuration rm
_chemical_formula_sum            'C10 H16 N2 O3 S'
_chemical_formula_weight         244.31
_chemical_name_common            Biotin
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
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2024-04-12 # Formatted by publCIF

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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.170(2)
_cell_length_b                   10.1100(19)
_cell_length_c                   20.710(3)
_cell_measurement_reflns_used    15766
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.893
_cell_measurement_theta_min      0.079
_cell_volume                     1082.5(5)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  TEM
_diffrn_radiation_type           Electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.1807
_diffrn_reflns_av_unetI/netI     0.1102
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15766
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.893
_diffrn_reflns_theta_min         0.079
_diffrn_source                   FEG
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       Needle
_exptl_crystal_F_000             196
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
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 All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_coef       14352(25)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2016
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.1282
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1203P)^2^+0.3743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3245
_refine_ls_wR_factor_ref         0.3269
_reflns_Friedel_coverage         0.688
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                1930
_reflns_number_total             2016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nf5001.cif
_cod_data_source_block           biotin
_cod_database_code               1573873
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              8054
_shelx_hkl_checksum              79972
_publcif_funding_html
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