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_1573877
_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_formula_sum            'C44 H28 Co N4'
_chemical_formula_weight         671.43
_chemical_name_systematic        Co(II)-meso-tetraphenylporphyrin
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
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2024-04-22 # Formatted by publCIF

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_cell_angle_alpha                79.530(10)
_cell_angle_beta                 71.780(10)
_cell_angle_gamma                69.390(10)
_cell_formula_units_Z            2
_cell_length_a                   9.600(2)
_cell_length_b                   13.145(2)
_cell_length_c                   13.280(6)
_cell_measurement_reflns_used    16550
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.627
_cell_measurement_theta_min      0.045
_cell_volume                     1485.1(8)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  TEM
_diffrn_radiation_type           Electron
_diffrn_radiation_wavelength     0.01969
_diffrn_reflns_av_R_equivalents  0.1367
_diffrn_reflns_av_unetI/netI     0.1177
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16550
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        0.627
_diffrn_reflns_theta_max         0.627
_diffrn_reflns_theta_min         0.045
_diffrn_source                   FEG
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       Plate
_exptl_crystal_F_000             282
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       4902(12)
_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   1.589
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         4049
_refine_ls_number_restraints     462
_refine_ls_restrained_S_all      1.510
_refine_ls_R_factor_all          0.1880
_refine_ls_R_factor_gt           0.1612
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4325
_refine_ls_wR_factor_ref         0.4520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2892
_reflns_number_total             4049
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nf5001.cif
_cod_data_source_block           CoIImesotetraphenylporphyrin
_cod_database_code               1573877
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              76867
_shelx_hkl_checksum              93438
_publcif_funding_html
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