Fast event-based electron counting for small-molecule structure determination by MicroED.
Vlahakis, Niko; Qu, Songrong; Richards, Logan S.; Moraes, Lygia Silva de; Cascio, Duilio; Nelson, Hosea M.; Rodriguez, Jose A.; Acta crystallographica. Section C, Structural chemistry 81 (2025) 116–130; doi:10.1107/S2053229624012300

data_2312764
_publ_section_title
;
 Fast event-based electron counting for small-molecule structure
 determination by MicroED.
;
_journal_coeditor_code           YP3239
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              116
_journal_page_last               130
_journal_paper_doi               10.1107/S2053229624012300
_journal_volume                  81
_journal_year                    2025
_chemical_absolute_configuration rm
_chemical_formula_iupac          'C36 H54 N2 O2'
_chemical_formula_moiety         'C36 H54 N2 O2'
_chemical_formula_sum            'C36 H54 N2 O2'
_chemical_formula_weight         546.81
_chemical_name_common            '(<i>S</i>,<i>S</i>)-Jacobsen's Ligand'
_chemical_name_systematic
;
(<i>S</i>,<i>S</i>)-(+)-<i>N</i>,<i>N</i>'-Bis(3,5-di-<i>tert</i>-\
butylsalicylidene)-1,2-cyclohexanediaminomanganese(III) chloride
;
_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   mixed
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.160(2)
_cell_length_b                   19.4400(19)
_cell_length_c                   29.780(3)
_cell_measurement_reflns_used    13767
_cell_measurement_temperature    293
_cell_measurement_theta_max      0.837
_cell_measurement_theta_min      0.044
_cell_volume                     4145.1(13)
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.824
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_device_type  TEM
_diffrn_measurement_method       'continuous rotation 3D ED'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_unetI/netI     0.1254
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13767
_diffrn_reflns_theta_full        0.837
_diffrn_reflns_theta_max         0.837
_diffrn_reflns_theta_min         0.044
_diffrn_source                   FEG
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_description       rod
_exptl_crystal_F_000             509
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.0007
_exptl_crystal_size_min          0.00015
_refine_diff_density_max         0.101
_refine_diff_density_min         -0.096
_refine_ls_abs_structure_details
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_coef       1934(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1707
_refine_ls_R_factor_gt           0.1167
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3180
_refine_ls_wR_factor_ref         0.3641
_reflns_number_gt                2894
_reflns_number_total             5692
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3239.cif
_cod_data_source_block           a_1
_cod_depositor_comments
'Adding full bibliography for 2312763--2312764.cif.'
_cod_database_code               2312764
_shelx_hkl_checksum              5280
_shelx_res_checksum              90961