Cyclic dipeptide peroxosolvates: first direct evidence for hydrogen bonding between hydrogen peroxide and a peptide backbone
Churakov, Andrei V.; Grishanov, Dmitry A.; Medvedev, Alexander G.; Mikhaylov, Alexey A.; Tripol'skaya, Tatiana A.; Vener, Mikhail V.; Navasardyan, Mger A.; Lev, Ovadia; Prikhodchenko, Petr V.; CrystEngComm 21 (2019) 4961–; doi:10.1039/C9CE00892F

data_7233037
_publ_section_title
;
 Cyclic dipeptide peroxosolvates: first direct evidence for hydrogen
 bonding between hydrogen peroxide and a peptide backbone
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4961
_journal_paper_doi               10.1039/C9CE00892F
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C4 H6 N2 O2, 1.786(H2 O2), 0.214(H2 O)'
_chemical_formula_sum            'C4 H10 N2 O5.786'
_chemical_formula_weight         178.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-03-11 deposited with the CCDC.    2019-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                76.395(2)
_cell_angle_beta                 67.816(2)
_cell_angle_gamma                79.145(2)
_cell_formula_units_Z            1
_cell_length_a                   5.5006(8)
_cell_length_b                   5.8258(8)
_cell_length_c                   6.5611(9)
_cell_measurement_reflns_used    1537
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.461
_cell_measurement_theta_min      3.409
_cell_volume                     188.07(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0085
_diffrn_reflns_av_sigmaI/netI    0.0094
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1974
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       nugget
_exptl_crystal_F_000             94
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         909
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.0529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                837
_reflns_number_total             909
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c9ce00892f2.cif
_cod_data_source_block           z
_cod_depositor_comments
'Adding full bibliography for 7233037--7233040.cif.'
_cod_database_code               7233037