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#$Date: 2026-03-05 13:43:27 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304900 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/15/7251555.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7251555
loop_
_publ_author_name
'Churakov, Andrei V.'
'Mel'nik, Elena A.'
'Egorov, Pavel A.'
'Mikhaylov, Alexey A.'
'Tripol'skaya, Tatiana A.'
'Lev, Ovadia'
'Prikhodchenko, Petr V.'
_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, 0.731(H2 O2), 0.269(H2 O), 2(Cl)'
_chemical_formula_sum            'C4 H14 Cl2 N2 O1.73'
_chemical_formula_weight         188.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_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                 110.665(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6313(7)
_cell_length_b                   6.1567(4)
_cell_length_c                   13.5716(12)
_cell_measurement_reflns_used    4906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.541
_cell_measurement_theta_min      3.208
_cell_volume                     831.16(11)
_computing_cell_refinement       'SAINT (Bruker, 2018)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7820
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.541
_diffrn_reflns_theta_min         3.209
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       prism
_exptl_crystal_F_000             399
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1277
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0139P)²+0.8239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1184
_reflns_number_total             1277
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01038a2.cif
_cod_data_source_block           c
_cod_depositor_comments
'Adding full bibliography for 7251547--7251557.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7251555
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.760
_shelx_estimated_absorpt_t_max   0.812
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.30372(2) 1.08853(4) 0.65793(2) 0.01187(7) Uani 1 1 d . . . . .
N1 N 0.54813(9) 0.90221(15) 0.60322(7) 0.01020(16) Uani 1 1 d . . . . .
H11 H 0.6042(14) 0.809(3) 0.6503(12) 0.020(4) Uiso 1 1 d . . . . .
H12 H 0.4966(15) 0.962(2) 0.6353(11) 0.017(3) Uiso 1 1 d . . . . .
C1 C 0.62968(10) 1.06936(17) 0.57271(8) 0.01127(19) Uani 1 1 d . . . . .
H111 H 0.692245 0.996908 0.543765 0.014 Uiso 1 1 calc R U . . .
H112 H 0.683653 1.153255 0.635669 0.014 Uiso 1 1 calc R U . . .
C2 C 0.46184(10) 0.77845(16) 0.50901(8) 0.01136(19) Uani 1 1 d . . . . .
H211 H 0.406891 0.671662 0.530594 0.014 Uiso 1 1 calc R U . . .
H212 H 0.519482 0.697744 0.478087 0.014 Uiso 1 1 calc R U . . .
O1 O 0.55180(17) 0.5064(2) 0.72537(12) 0.0158(5) Uani 0.731(9) 1 d . . P A 1
H1 H 0.602(3) 0.403(5) 0.759(3) 0.035(7) Uiso 0.731(9) 1 d . . P A 1
O2 O 0.500000 0.5262(9) 0.750000 0.031(3) Uani 0.269(9) 2 d DS T P A 2
H2 H 0.572(6) 0.452(15) 0.765(10) 0.046 Uiso 0.269(9) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C1 110.81(8) . . ?
C2 N1 H11 109.4(10) . . ?
C1 N1 H11 109.2(9) . . ?
C2 N1 H12 109.4(10) . . ?
C1 N1 H12 111.6(10) . . ?
H11 N1 H12 106.4(13) . . ?
N1 C1 C2 110.07(8) . 5_676 ?
N1 C1 H111 109.6 . . ?
C2 C1 H111 109.6 5_676 . ?
N1 C1 H112 109.6 . . ?
C2 C1 H112 109.6 5_676 . ?
H111 C1 H112 108.2 . . ?
N1 C2 C1 110.68(8) . 5_676 ?
N1 C2 H211 109.5 . . ?
C1 C2 H211 109.5 5_676 . ?
N1 C2 H212 109.5 . . ?
C1 C2 H212 109.5 5_676 . ?
H211 C2 H212 108.1 . . ?
O1 O1 H1 100(2) 2_656 . ?
H2 O2 H2 115(10) . 2_656 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.4930(13) . ?
N1 C1 1.4951(13) . ?
N1 H11 0.908(15) . ?
N1 H12 0.892(15) . ?
C1 C2 1.5143(14) 5_676 ?
C1 H111 0.9900 . ?
C1 H112 0.9900 . ?
C2 H211 0.9900 . ?
C2 H212 0.9900 . ?
O1 O1 1.476(4) 2_656 ?
O1 H1 0.85(3) . ?
O2 H2 0.85(2) . ?
O2 H2 0.85(2) 2_656 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H12 Cl1 0.892(15) 2.312(15) 3.1592(9) 158.6(13) . yes
N1 H11 Cl1 0.908(15) 2.489(15) 3.2001(9) 135.5(12) 3_545 yes
N1 H11 O1^a 0.908(15) 2.285(15) 2.9398(16) 128.8(12) . yes
N1 H11 O2^b 0.908(15) 2.674(15) 3.211(4) 118.8(11) . yes
O1^a H1^a Cl1 0.85(3) 2.29(3) 3.1257(15) 169(3) 2_646 yes
O2^b H2^b Cl1 0.85(2) 2.62(7) 3.367(4) 147(10) 2_646 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 C2 57.23(11) . . . 5_676 ?
C1 N1 C2 C1 -57.59(12) . . . 5_676 ?
H1 O1 O1 H1 -81(4) 2_656 2_656 . . ?
