#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:30:41 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/30/7233037.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_7233037
loop_
_publ_author_name
'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.'
_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       'APEX2 (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       ω
_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/[σ²(Fo²)+(0.0544P)²+0.0529P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5205(2) 0.78638(18) 0.25672(18) 0.0490(3) Uani 1 1 d . . .
N1 N 0.30220(18) 0.35587(16) 0.06518(16) 0.0310(3) Uani 1 1 d . . .
C1 C 0.5159(2) 0.65578(19) 0.1331(2) 0.0310(3) Uani 1 1 d . . .
C2 C 0.2896(2) 0.5080(2) 0.21518(19) 0.0325(3) Uani 1 1 d . . .
H10 H 0.174(4) 0.260(3) 0.108(3) 0.050(4) Uiso 1 1 d . . .
H21 H 0.288(3) 0.413(3) 0.361(3) 0.047(4) Uiso 1 1 d . . .
H22 H 0.130(3) 0.618(3) 0.241(3) 0.044(4) Uiso 1 1 d . . .
O2 O 0.1095(3) 0.9540(3) 0.6021(3) 0.0413(5) Uani 0.548(3) 1 d PD A 1
O3 O 0.2103(6) 0.8630(5) 0.7851(4) 0.0412(6) Uani 0.548(3) 1 d PD A 1
O4 O 0.2498(6) 0.7728(6) 0.6698(5) 0.0358(9) Uani 0.345(5) 1 d PD B 2
O5 O 0.0971(6) 0.9763(8) 0.7570(7) 0.0447(11) Uani 0.345(5) 1 d PD B 2
H1 H 0.260(5) 0.851(3) 0.514(4) 0.081(7) Uiso 0.893(6) 1 d PD . .
H2 H 0.242(4) 1.024(3) 0.790(5) 0.082(7) Uiso 0.893(6) 1 d PD . .
O6 O 0.174(2) 0.876(2) 0.7273(18) 0.016(3) Uiso 0.107(6) 1 d P C 3
H3 H 0.2665 0.8523 0.6048 0.024 Uiso 0.107(6) 1 c PR C 3
H4 H 0.2600 0.9695 0.7334 0.024 Uiso 0.107(6) 1 c PR C 3
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'
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
C1 N1 C2 126.14(9) 2_665 .
C1 N1 H10 115.5(11) 2_665 .
C2 N1 H10 118.3(11) . .
O1 C1 N1 122.89(10) . 2_665
O1 C1 C2 117.93(10) . .
N1 C1 C2 119.17(10) 2_665 .
N1 C2 C1 114.64(9) . .
N1 C2 H21 110.6(9) . .
C1 C2 H21 106.4(10) . .
N1 C2 H22 110.6(9) . .
C1 C2 H22 106.4(10) . .
H21 C2 H22 107.9(14) . .
O3 O2 H1 86.4(10) . .
O2 O3 H2 92.7(12) . .
O5 O4 H1 91.4(10) . .
O4 O5 H2 94.7(11) . .
H3 O6 H4 96.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.2452(14) .
N1 C1 1.3159(15) 2_665
N1 C2 1.4473(14) .
N1 H10 0.90(2) .
C1 C2 1.5032(15) .
C2 H21 0.987(18) .
C2 H22 0.966(17) .
O2 O3 1.457(3) .
O2 H1 0.995(18) .
O3 H2 0.994(18) .
O4 O5 1.421(5) .
O4 H1 1.003(18) .
O5 H2 1.000(19) .
O6 H3 0.8000 .
O6 H4 0.8000 .
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
O2 H1 O1 0.995(18) 1.82(2) 2.746(2) 153.1(14) .
O4 H1 O1 1.003(18) 1.82(2) 2.543(3) 125.9(10) .
O3 H2 O1 0.994(18) 1.76(2) 2.647(3) 146.3(16) 2_676
O5 H2 O1 1.000(19) 1.76(2) 2.690(3) 152.6(18) 2_676
O6 H3 O1 0.80 2.26 3.062(13) 179.0 .
O6 H4 O1 0.80 2.06 2.857(10) 178.9 2_676
N1 H10 O2 0.90(2) 2.233(19) 3.018(2) 145.5(15) 2_566
N1 H10 O3 0.90(2) 2.17(2) 3.035(3) 161.9(15) 2_566
N1 H10 O4 0.90(2) 2.252(19) 3.010(3) 141.7(14) 2_566
N1 H10 O5 0.90(2) 2.03(2) 2.921(3) 171.7(16) 2_566
N1 H10 O6 0.90(2) 2.02(2) 2.886(9) 160.9(16) 2_566
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
H1 O2 O3 H2 119(2)
H1 O4 O5 H2 -109(2)
