Anion-directed architectures in amine halide peroxosolvates: role of H2O2/H2O competition in crystal engineering
Churakov, Andrei V.; Mel'nik, Elena A.; Egorov, Pavel A.; Mikhaylov, Alexey A.; Tripol'skaya, Tatiana A.; Lev, Ovadia; Prikhodchenko, Petr V.; CrystEngComm 28 (2026) 1225–1237; doi:10.1039/D5CE01038A

data_7251552
_publ_section_title
;
 Anion-directed architectures in amine halide peroxosolvates: role of
 H2O2/H2O competition in crystal engineering
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1225
_journal_page_last               1237
_journal_paper_doi               10.1039/D5CE01038A
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C4 H12 N2, 2(H2 O2), 2(Cl)'
_chemical_formula_sum            'C4 H16 Cl2 N2 O4'
_chemical_formula_weight         227.09
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2025-06-01 deposited with the CCDC.	2025-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.808(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3636(4)
_cell_length_b                   11.0879(6)
_cell_length_c                   6.0534(3)
_cell_measurement_reflns_used    3561
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.469
_cell_measurement_theta_min      3.356
_cell_volume                     487.02(4)
_computing_cell_refinement       'SAINT (Bruker, 2018)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5409
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         3.355
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       prism
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0197
_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^)+(0.0244P)^2^+0.1194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1175
_reflns_number_total             1287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01038a2.cif
_cod_data_source_block           a_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7251547--7251557.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7251552
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.968
_shelx_res_checksum              9728