Matere bond identification in non-crystalline materials by using X-ray photoelectron spectroscopy.
Semyonov, Oleg; Antonkin, Nikita S.; Radzhabov, Amirbek D.; Pizzi, Andrea; Lo Iacono, Cristina; Guselnikova, Olga; Burguera, Sergi; Frontera, Antonio; Resnati, Giuseppe; Postnikov, Pavel S.; Chemical science 16 (2025) 18928–18935; doi:10.1039/d5sc04587h

data_1575728
_publ_section_title
;
 Matere bond identification in non-crystalline materials by using X-ray
 photoelectron spectroscopy.
;
_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              18928
_journal_page_last               18935
_journal_paper_doi               10.1039/d5sc04587h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C5 H5 I N O4 Re'
_chemical_formula_weight         456.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-04-10 deposited with the CCDC.	2025-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3101(13)
_cell_length_b                   8.970(2)
_cell_length_c                   19.831(5)
_cell_measurement_reflns_used    6545
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.96
_cell_measurement_theta_min      2.49
_cell_volume                     944.3(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.797
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14524
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.233
_diffrn_reflns_theta_min         2.055
_exptl_absorpt_coefficient_mu    16.113
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.209
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_refine_diff_density_max         1.575
_refine_diff_density_min         -1.712
_refine_diff_density_rms         0.398
_refine_ls_extinction_coef       0.0063(4)
_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   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         3133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0645P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2328
_reflns_number_total             3133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04587h2.cif
_cod_data_source_block           T1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1575726--1575728.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1575728
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              25296