Can 3D electron diffraction provide accurate atomic structures of metal-organic frameworks?
Huang, Zhehao; Ge, Meng; Carraro, Francesco; Doonan, Christian; Falcaro, Paolo; Zou, Xiaodong; Faraday discussions 225 (2021) 118–132; doi:10.1039/d0fd00015a

data_1557599
_publ_section_title
;
 Can 3D electron diffraction provide accurate atomic structures of
 metal-organic frameworks?
;
_journal_name_full               'Faraday discussions'
_journal_page_first              118
_journal_page_last               132
_journal_paper_doi               10.1039/d0fd00015a
_journal_volume                  225
_journal_year                    2021
_chemical_formula_sum            'C9 H10 N4 O3 Zn2'
_chemical_formula_weight         352.90
_chemical_name_common            BSA@ZIF-C
_space_group_crystal_system      orthorhombic
_space_group_IT_number           32
_space_group_name_Hall           'P 2 -2ab'
_space_group_name_H-M_alt        'P b a 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-21 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.510(2)
_cell_length_b                   12.234(2)
_cell_length_c                   4.6660(9)
_cell_measurement_reflns_used    575
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.899
_cell_measurement_theta_min      0.014
_cell_volume                     599.95(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'JEOL JEM-2100 LaB6'
_diffrn_measurement_method       'Continuous rotation electron diffraction'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.2798
_diffrn_reflns_av_unetI/netI     0.3023
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1638
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        0.899
_diffrn_reflns_theta_max         0.899
_diffrn_reflns_theta_min         0.014
_diffrn_source                   'electron microscope'
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_description       nano-crystals
_exptl_crystal_F_000             108
_exptl_crystal_size_max          0.0005
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0003
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_coef       510(81)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         575
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.2246
_refine_ls_R_factor_gt           0.1559
_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          0.3731
_refine_ls_wR_factor_ref         0.4535
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_full    0.897
_reflns_Friedel_fraction_max     0.897
_reflns_number_gt                320
_reflns_number_total             575
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0fd00015a1.cif
_cod_data_source_block           mer
_cod_depositor_comments          'Adding full bibliography for 1557599.cif.'
_cod_original_cell_volume        600.0(2)
_cod_database_code               1557599
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              53915