High-throughput continuous rotation electron diffraction data acquisition <i>via</i> software automation
Cichocka, Magdalena Ola; Ångström, Jonas; Wang, Bin; Zou, Xiaodong; Smeets, Stef; Journal of Applied Crystallography 51 (2018) –; doi:10.1107/S1600576718015145

data_2300645
_publ_section_title
;
 High-throughput continuous rotation electron diffraction data acquisition
 <i>via</i> software automation
;
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S1600576718015145
_journal_volume                  51
_journal_year                    2018
_chemical_formula_moiety         'O96 Si48'
_chemical_formula_sum            'O96 Si48'
_chemical_formula_weight         3022.66
_chemical_name_common            Mordenite
_chemical_name_systematic        Mordenite
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   18.110(4)
_cell_length_b                   20.530(4)
_cell_length_c                   7.5280(16)
_cell_measurement_temperature    293(2)
_cell_volume                     2798.9(10)
_computing_cell_refinement       'XDS-20180126 (Kabsch, 2018)'
_computing_data_collection       'Instamatic-0.6.2 (Smeets, 2018)'
_computing_data_reduction        'XDS-20180126 (Kabsch, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Jeol JEM-2100-LaB6'
_diffrn_measurement_method       'Continuous rotation electron diffraction'
_diffrn_radiation_probe          electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0932
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5244
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.920
_diffrn_reflns_theta_min         0.070
_diffrn_source                   'electron microscope'
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_F_000             470
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       508(27)
_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   1.610
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.610
_refine_ls_R_factor_all          0.1769
_refine_ls_R_factor_gt           0.1602
_refine_ls_shift/su_max          0.006
_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          0.4332
_refine_ls_wR_factor_ref         0.4480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1140
_reflns_number_total             1585
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yr5038sup1.cif
_cod_data_source_block           mordenite_2
_cod_database_code               2300645
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              79093
_shelx_hkl_checksum              52645
_cod_database_fobs_code 2300645