<i>InsteaDMatic</i>: towards cross-platform automated continuous rotation electron diffraction
Roslova, Maria; Smeets, Stef; Wang, Bin; Thersleff, Thomas; Xu, Hongyi; Zou, Xiaodong; Journal of Applied Crystallography 53 (2020) 1217–1224; doi:10.1107/S1600576720009590

data_2300668
_publ_section_title
;
 <i>InsteaDMatic</i>: towards cross-platform automated continuous rotation
 electron diffraction
;
_journal_coeditor_code           TE5059SUP1
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1217
_journal_page_last               1224
_journal_paper_doi               10.1107/S1600576720009590
_journal_volume                  53
_journal_year                    2020
_chemical_formula_moiety         'O24 Si12'
_chemical_formula_sum            'O24 Si12'
_chemical_formula_weight         721.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_audit_creation_date             2020-04-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.022(4)
_cell_length_b                   19.899(4)
_cell_length_c                   13.383(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5332.0(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Themis Z'
_diffrn_measurement_method       cRED
_diffrn_radiation_type           '300 kV electrons'
_diffrn_radiation_wavelength     0.019
_diffrn_reflns_av_R_equivalents  0.3082
_diffrn_reflns_av_unetI/netI     0.1708
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            61596
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        0.653
_diffrn_reflns_theta_max         0.678
_diffrn_reflns_theta_min         0.049
_diffrn_source                   XFEG
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       'merged dataset'
_exptl_crystal_F_000             939
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       838(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.583
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5159
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.584
_refine_ls_R_factor_all          0.2612
_refine_ls_R_factor_gt           0.1992
_refine_ls_shift/su_max          0.002
_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          0.5092
_refine_ls_wR_factor_ref         0.5465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2854
_reflns_number_total             5159
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            te5059sup1.cif
_cod_data_source_block           zsm5_cluster_3_saed
_cod_depositor_comments
'Adding full bibliography for 2300668--2300669.cif.'
_cod_database_code               2300668
_cod_database_fobs_code          2300668
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 Si11-O10
 1.6 with sigma of 0.02
 Si6-O18
 1.6 with sigma of 0.02
;
_shelx_res_checksum              28392
_shelx_hkl_checksum              13873
_olex2_submission_special_instructions 'No special instructions were received'