Crystal structure of submicron-sized sulfur particles using 3D ED obtained in atmospheric conditions.
Rahimisheikh, Sepideh; Hajizadeh, Amirhossein; Quintelier, Matthias; Stulens, Sander; Hardy, An; Hadermann, Joke; Acta crystallographica. Section C, Structural chemistry 81 (2025) –; doi:10.1107/S2053229625000130

data_2312748
_publ_section_title
;
 Crystal structure of submicron-sized sulfur particles using 3D ED
 obtained in atmospheric conditions.
;
_journal_coeditor_code           UW3001
_journal_issue                   2
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229625000130
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          S8
_chemical_formula_sum            S8
_chemical_formula_weight         256.5
_chemical_name_systematic
;
Cyclooctasulfur
;
_space_group_IT_number           70
_space_group_name_Hall           'F 2 2 -1d'
_space_group_name_H-M_alt        'F d d d :1'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 2 -1d'
_symmetry_space_group_name_H-M   'F d d d :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.4947
_cell_length_b                   12.7876
_cell_length_c                   24.9428
_cell_measurement_reflns_used    2446
_cell_measurement_temperature    293
_cell_measurement_theta_max      0.777
_cell_measurement_theta_min      0.036
_cell_volume                     3347.374
_diffrn_ambient_temperature      293
_diffrn_detector                 'ASI Direct Electron Detector'
_diffrn_measured_fraction_theta_full 25.21
_diffrn_measured_fraction_theta_max 25.21
_diffrn_measurement_device_type  'Thermo Fisher'
_diffrn_measurement_method       'continuous-rotation 3D electron diffraction'
_diffrn_radiation_probe          electron
_diffrn_radiation_source         LaB6
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0256
_diffrn_reflns_av_R_equivalents  0.20
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2446
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         1.08
_diffrn_reflns_theta_min         0.05
_diffrn_source                   'transmission electron microscope'
_diffrn_source_voltage           200000
_diffrn_standards_decay_%        0.00(10)
_diffrn_standards_interval_time  1
_diffrn_standards_number         1487
_exptl_absorpt_coefficient_mu    0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.0357
_exptl_crystal_description       Sphere
_exptl_crystal_F_000             660.608
_exptl_crystal_size_rad          500
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    5.65
_refine_ls_goodness_of_fit_ref   5.22
_refine_ls_number_constraints    0
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.1133
_refine_ls_shift/su_max          0.0972
_refine_ls_shift/su_mean         0.0091
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo)+(0.01P)^2^+0.0000P] where P=(Fo+2Fc)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                2061
_reflns_number_total             2446
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            uw3001sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-F -2xvw;-2yuw;-2zuv'
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               2312748