Ab Initio Structure Determination of Cu2–xTe Plasmonic Nanocrystals by Precession-Assisted Electron Diffraction Tomography and HAADF-STEM Imaging
Mugnaioli, Enrico; Gemmi, Mauro; Tu, Renyong; David, Jeremy; Bertoni, Giovanni; Gaspari, Roberto; De Trizio, Luca; Manna, Liberato; Inorganic Chemistry 57 (2018) 10241–10248; doi:10.1021/acs.inorgchem.8b01445

data_4345989
_publ_section_title
;
 Ab Initio Structure Determination of Cu2--xTe Plasmonic Nanocrystals by
 Precession-Assisted Electron Diffraction Tomography and HAADF-STEM Imaging
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10241
_journal_page_last               10248
_journal_paper_doi               10.1021/acs.inorgchem.8b01445
_journal_volume                  57
_journal_year                    2018
_chemical_formula_sum            'Cu31 Te24'
_chemical_formula_weight         5032.14
_chemical_name_systematic        Cu2-xTe
_space_group_crystal_system      orthorhombic
_space_group_IT_number           17
_space_group_name_Hall           'P 2c 2'
_space_group_name_H-M_alt        'P 2 2 21'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.544(3)
_cell_length_b                   22.622(7)
_cell_length_c                   29.797(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5085(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'ASI MEDIPIX'
_diffrn_measured_fraction_theta_full 0.766
_diffrn_measured_fraction_theta_max 0.766
_diffrn_measurement_device       'electron microscope'
_diffrn_measurement_device_type  'Zeiss Libra 120'
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0335
_diffrn_reflns_av_R_equivalents  0.3682
_diffrn_reflns_av_unetI/netI     0.2604
_diffrn_reflns_Laue_measured_fraction_full 0.766
_diffrn_reflns_Laue_measured_fraction_max 0.766
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12736
_diffrn_reflns_point_group_measured_fraction_full 0.736
_diffrn_reflns_point_group_measured_fraction_max 0.736
_diffrn_reflns_theta_full        1.066
_diffrn_reflns_theta_max         1.066
_diffrn_reflns_theta_min         0.085
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    6.573
_exptl_crystal_description       nanosheet
_exptl_crystal_F_000             1745
_refine_diff_density_max         1.979
_refine_diff_density_min         -1.545
_refine_diff_density_rms         0.339
_refine_ls_abs_structure_details
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.660
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         5403
_refine_ls_number_restraints     8406
_refine_ls_restrained_S_all      4.853
_refine_ls_R_factor_all          0.4757
_refine_ls_R_factor_gt           0.4655
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.7306
_refine_ls_wR_factor_ref         0.7482
_reflns_Friedel_coverage         0.688
_reflns_Friedel_fraction_full    0.698
_reflns_Friedel_fraction_max     0.698
_reflns_number_gt                3702
_reflns_number_total             5403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            4345989.cif
_cod_data_source_block           4345989
_cod_depositor_comments          'Te were wrongly labelled as Sb'
_cod_database_code               4345989
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              12630
_shelx_hkl_checksum              45502