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_1575727
_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            'C13 H16 N2 O8 Re2'
_chemical_formula_weight         700.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n :2'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9973(14)
_cell_length_b                   14.0051(16)
_cell_length_c                   4.8810(5)
_cell_measurement_reflns_used    6918
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.91
_cell_volume                     888.48(17)
_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 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            15490
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.595
_diffrn_reflns_theta_min         4.175
_exptl_absorpt_coefficient_mu    13.654
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.619
_exptl_crystal_description       'long needle'
_exptl_crystal_F_000             644
_refine_diff_density_max         2.713
_refine_diff_density_min         -1.955
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+1.5513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1121
_reflns_number_total             1338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04587h2.cif
_cod_data_source_block           T1
_cod_depositor_comments
'Adding full bibliography for 1575726--1575728.cif.'
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               1575727
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              51532