Hydrogen positions in single nanocrystals revealed by electron diffraction
Palatinus, Lukáš; Brázda, Petr; Boullay, Philippe; Perez, Olivier; Klementová, Mariana; Petit, Sebastien; Eigner, Václav; Zaarour, Moussa; Mintova, Svetlana; Science 355 (2017) 166–169; doi:10.1126/science.aak9652

data_1548348
_publ_section_title
;
 Hydrogen positions in single nanocrystals revealed by electron
 diffraction
;
_journal_issue                   6321
_journal_name_full               Science
_journal_page_first              166
_journal_page_last               169
_journal_paper_doi               10.1126/science.aak9652
_journal_volume                  355
_journal_year                    2017
_chemical_absolute_configuration .
_chemical_formula_analytical     'C8 H9 N1 O2'
_chemical_formula_moiety         'C8 H9 N1 O2'
_chemical_formula_structural     'C8 H9 N1 O2'
_chemical_formula_sum            'C8 H9 N O2'
_chemical_formula_weight         151.2
_chemical_name_common            paracetamol
_chemical_name_systematic        N-(4-hydroxyfenyl)ethanamid
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_audit_creation_method           'Jana2006 Version : 14/11/2016'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.232
_cell_length_b                   11.76
_cell_length_c                   17.16
_cell_measurement_temperature    100
_cell_volume                     1459.429
_computing_cell_refinement
;
Jana2006 (Petricek et al., 2014).
;
_computing_data_collection
;
PETS (Palatinus, L., 2011).
;
_computing_data_reduction
;
PETS (Palatinus, L., 2011).
;
_computing_structure_refinement
;
Jana2006 (Petricek et al., 2014). Dynamical refinement (Palatinus, L. et al.
 2015).
;
_computing_structure_solution
;
Superflip (Palatinus et al., 2007).
;
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD camera Olympus SIS Veleta'
_diffrn_detector_area_resol_mean 2048.2048
_diffrn_measured_fraction_theta_full 0.78
_diffrn_measured_fraction_theta_max 0.62
_diffrn_measurement_device       'Transmission electron microscope'
_diffrn_measurement_device_type  'Philips CM120'
_diffrn_measurement_method       PEDT
_diffrn_measurement_specimen_support 'Cu grid with carbon foil'
_diffrn_radiation_probe          electron
_diffrn_radiation_source         'Lanthanum hexaboride cathode'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0335
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14433
_diffrn_reflns_reduction_process 'data integration with PETS'
_diffrn_reflns_theta_full        0.8
_diffrn_reflns_theta_max         1.15
_diffrn_reflns_theta_min         0.11
_diffrn_source                   'electron microscope'
_diffrn_source_voltage           120
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
platelet crystallized on carbon film of Cu TEM grid
;
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.001
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.00005
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.73
_refine_ls_goodness_of_fit_ref   2.63
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    5
_refine_ls_number_parameters     128
_refine_ls_number_reflns         8105
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1845
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                3685
_reflns_number_total             8105
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            aak9652-Palatinus-SM-data-S1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1460
_cod_original_sg_symbol_Hall     '-P -2xac;-2yab;-2zbc'
_cod_original_formula_sum        'C8 H9 N1 O2'
_cod_database_code               1548348