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_7249977
_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         'H2 O2, 2(N O3), H2 O, 2(Rb)'
_chemical_formula_sum            'H4 N2 O9 Rb2'
_chemical_formula_weight         346.99
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-06-21 deposited with the CCDC.	2025-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.1429(11)
_cell_length_b                   12.8212(11)
_cell_length_c                   10.9801(9)
_cell_measurement_reflns_used    2630
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      3.18
_cell_volume                     1709.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_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  0.0698
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9574
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.991
_diffrn_reflns_theta_min         2.310
_exptl_absorpt_coefficient_mu    11.482
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.2810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.697
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1199
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+19.4292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                817
_reflns_number_total             1199
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01109k2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7249976--7249979.cif.'
_cod_database_code               7249977
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.161
_shelx_estimated_absorpt_t_max   0.460
_shelx_res_checksum              89777
_shelx_hkl_checksum              11977