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_2300644
_publ_section_title
;
 High-throughput continuous rotation electron diffraction data acquisition
 <i>via</i> software automation
;
_journal_coeditor_code           YR5038SUP1
_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
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_space_group_name_Hall           '-C 2c 2'
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_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)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Jeol JEM-2100-LaB6'
_diffrn_measurement_method       'Continuous rotation electron diffraction'
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_diffrn_reflns_theta_min         0.079
_diffrn_source                   'electron microscope'
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_F_000             470
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_refine_ls_extinction_coef       3023(61)
_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)'
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.3007
_refine_ls_R_factor_gt           0.2841
_refine_ls_shift/su_max          0.057
_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          0.5628
_refine_ls_wR_factor_ref         0.5753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                684
_reflns_number_total             1090
_reflns_threshold_expression     'I > 2\s(I)'
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