Hydrogen bonding of H2O2 molecules in crystal structures of alkali metal and tetraethylammonium nitrate peroxosolvates
Medvedev, Alexander G.; Mel'nik, Elena A.; Mikhaylov, Alexey A.; Mayorov, Nikita S.; Tripol'skaya, Tatiana A.; Lev, Ovadia; Prikhodchenko, Petr V.; Churakov, Andrei V.; CrystEngComm 27 (2025) 1896–1903; doi:10.1039/D4CE01109K

data_7249976
_publ_section_title
;
 Hydrogen bonding of H2O2 molecules in crystal structures of alkali metal
 and tetraethylammonium nitrate peroxosolvates
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1896
_journal_page_last               1903
_journal_paper_doi               10.1039/D4CE01109K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'N O3, 0.5(H2 O2), K'
_chemical_formula_sum            'H K N O4'
_chemical_formula_weight         118.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-06-06 deposited with the CCDC.	2025-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.264(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9591(9)
_cell_length_b                   6.8466(8)
_cell_length_c                   8.0046(10)
_cell_measurement_reflns_used    3341
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.528
_cell_measurement_theta_min      3.237
_cell_volume                     344.91(7)
_computing_cell_refinement       'SAINT (Bruker, 2018)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4042
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         3.237
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.275
_exptl_crystal_description       prism
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.6662
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.059(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0149
_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^)+(0.0149P)^2^+0.0856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                964
_reflns_number_total             991
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01109k2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7249976--7249979.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249976
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.606
_shelx_estimated_absorpt_t_max   0.768
_shelx_res_checksum              610
_shelx_hkl_checksum              79087