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_1575726
_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            'C10 H9 N2 O4 Re'
_chemical_formula_weight         407.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                107.303(2)
_cell_angle_beta                 93.087(2)
_cell_angle_gamma                110.668(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6538(3)
_cell_length_b                   8.5766(4)
_cell_length_c                   9.7570(4)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.05
_cell_measurement_theta_min      2.70
_cell_volume                     563.03(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13022
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.392
_diffrn_reflns_theta_min         2.856
_exptl_absorpt_coefficient_mu    10.795
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.403
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_refine_diff_density_max         0.634
_refine_diff_density_min         -1.841
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         4219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.131
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+0.1314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3964
_reflns_number_total             4219
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04587h2.cif
_cod_data_source_block           T3
_cod_depositor_comments
'Adding full bibliography for 1575726--1575728.cif.'
_cod_database_code               1575726
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              8197