Novel peroxosolvates of tetraalkylammonium halides: the first case of layers containing hydrogen-bonded peroxide molecules
Navasardyan, Mger A.; Bezzubov, Stanislav I.; Medvedev, Alexander G.; Prikhodchenko, Petr V.; Churakov, Andrei V.; CrystEngComm 24 (2022) 38–42; doi:10.1039/D1CE01476E

data_7243993
_publ_section_title
;
 Novel peroxosolvates of tetraalkylammonium halides: the first case of
 layers containing hydrogen-bonded peroxide molecules
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              38
_journal_page_last               42
_journal_paper_doi               10.1039/D1CE01476E
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C8 H20 N, 2(H2 O2), Br'
_chemical_formula_sum            'C8 H24 Br N O4'
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_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-20 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_theta_max      30.295
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_cell_volume                     1315.90(12)
_computing_cell_refinement       'SAINT (Bruker, 2018)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22397
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_exptl_absorpt_coefficient_mu    3.118
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_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
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_exptl_crystal_size_mid          0.150
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.184(9)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3496
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0198
_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/[\s^2^(Fo^2^)+(0.0151P)^2^+0.3172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0429
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3324
_reflns_number_total             3496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01476e2.cif
_cod_data_source_block           a_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7243990--7243993.cif.'
_cod_database_code               7243993
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.455
_shelx_estimated_absorpt_t_max   0.860
_shelx_res_checksum              96039