#------------------------------------------------------------------------------
#$Date: 2021-12-02 01:02:10 +0200 (Thu, 02 Dec 2021) $
#$Revision: 270966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129339.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_7129339
loop_
_publ_author_name
'Chambers, Luke I.'
'Yufit, Dimitrii S.'
'Fox, Mark A.'
'Musa, Osama'
'Steed, Jonathan W.'
_publ_section_title
;
 Structure and hydration of polyvinylpyrrolidone-hydrogen peroxide
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06047C
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C12 H20 N2 O2, 2(H2 O2)'
_chemical_formula_sum            'C12 H24 N2 O6'
_chemical_formula_weight         292.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2021-05-27
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-04 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.8830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8700(2)
_cell_length_b                   15.0114(4)
_cell_length_c                   7.1364(2)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.43
_cell_measurement_theta_min      2.97
_cell_volume                     707.87(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON III C14 MM CPAD'
_diffrn_detector_area_resol_mean 54.4
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16854
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.988
_diffrn_reflns_theta_min         2.968
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0 microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0945 before and 0.0451 after correction.
The Ratio of minimum to maximum transmission is 0.9133.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 1742 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4085
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0480P)²+0.0952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0858
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                3901
_reflns_number_total             4085
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06047c2.cif
_cod_data_source_block           2H2O2_21srv271
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7129339
_shelx_shelxl_version_number     2017/1
_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_max   0.996
_shelx_estimated_absorpt_t_min   0.977
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_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
O1 O 0.6631(2) 0.39552(8) 0.26246(19) 0.0183(3) Uani 1 1 d . . . . .
O2 O 0.3373(2) 0.44798(9) 0.5283(2) 0.0201(3) Uani 1 1 d . . . . .
N1 N 0.6183(2) 0.54709(10) 0.2392(2) 0.0131(3) Uani 1 1 d . . . . .
N2 N 0.1656(2) 0.46215(10) 0.2075(2) 0.0158(3) Uani 1 1 d . . . . .
C1 C 0.6953(3) 0.47212(12) 0.3305(2) 0.0133(3) Uani 1 1 d . . . . .
C2 C 0.8252(3) 0.49437(12) 0.5327(2) 0.0158(3) Uani 1 1 d . . . . .
C3 C 0.8525(3) 0.59534(13) 0.5296(3) 0.0172(3) Uani 1 1 d . . . . .
C4 C 0.6796(3) 0.62775(12) 0.3576(3) 0.0172(3) Uani 1 1 d . . . . .
C5 C 0.4758(3) 0.54880(12) 0.0441(2) 0.0139(3) Uani 1 1 d . . . . .
C6 C 0.5688(3) 0.59480(13) -0.1017(3) 0.0191(3) Uani 1 1 d . . . . .
C7 C 0.2751(3) 0.59302(12) 0.0450(3) 0.0165(3) Uani 1 1 d . . . . .
C8 C 0.1779(3) 0.55891(12) 0.1995(3) 0.0169(3) Uani 1 1 d . . . . .
C9 C 0.2438(3) 0.41502(12) 0.3700(3) 0.0155(3) Uani 1 1 d . . . . .
C10 C 0.1973(3) 0.31765(13) 0.3310(3) 0.0205(4) Uani 1 1 d . . . . .
C11 C 0.0716(3) 0.31270(13) 0.1182(3) 0.0224(4) Uani 1 1 d . . . . .
C12 C 0.0553(3) 0.40851(13) 0.0410(3) 0.0202(4) Uani 1 1 d . . . . .
H2A H 0.960(4) 0.462(2) 0.560(4) 0.029(7) Uiso 1 1 d . . . . .
H2B H 0.749(4) 0.4746(19) 0.618(4) 0.021(6) Uiso 1 1 d . . . . .
H3A H 0.980(4) 0.6086(17) 0.505(4) 0.014(5) Uiso 1 1 d . . . . .
H3B H 0.847(4) 0.6220(19) 0.656(4) 0.022(6) Uiso 1 1 d . . . . .
H4A H 0.568(4) 0.6484(17) 0.402(4) 0.016(5) Uiso 1 1 d . . . . .
H4B H 0.721(4) 0.6715(17) 0.282(4) 0.018(6) Uiso 1 1 d . . . . .
H5 H 0.451(4) 0.4868(18) 0.010(4) 0.018(6) Uiso 1 1 d . . . . .
H6A H 0.698(4) 0.5665(19) -0.103(4) 0.026(7) Uiso 1 1 d . . . . .
H6B H 0.597(4) 0.655(2) -0.068(4) 0.029(7) Uiso 1 1 d . . . . .
H6C H 0.471(4) 0.593(2) -0.235(4) 0.028(7) Uiso 1 1 d . . . . .
H7A H 0.293(4) 0.6573(17) 0.063(4) 0.016(6) Uiso 1 1 d . . . . .
H7B H 0.185(4) 0.5870(17) -0.084(4) 0.014(5) Uiso 1 1 d . . . . .
H8A H 0.259(4) 0.5796(16) 0.331(3) 0.009(5) Uiso 1 1 d . . . . .
H8B H 0.039(4) 0.5857(19) 0.169(4) 0.022(6) Uiso 1 1 d . . . . .
H10A H 0.125(4) 0.3012(19) 0.421(4) 0.021(6) Uiso 1 1 d . . . . .
H10B H 0.326(5) 0.284(2) 0.356(4) 0.038(8) Uiso 1 1 d . . . . .
H11A H -0.063(4) 0.291(2) 0.111(4) 0.032(7) Uiso 1 1 d . . . . .
H11B H 0.139(6) 0.281(3) 0.049(5) 0.053(10) Uiso 1 1 d . . . . .
H12A H 0.117(4) 0.4199(18) -0.061(4) 0.024(7) Uiso 1 1 d . . . . .
H12B H -0.083(4) 0.4315(18) -0.004(4) 0.020(6) Uiso 1 1 d . . . . .
O3 O 0.8698(2) 0.26330(11) 0.6505(2) 0.0266(3) Uani 1 1 d . . . . .
O4 O 0.7355(2) 0.23685(10) 0.4618(2) 0.0255(3) Uani 1 1 d . . . . .
H3 H 0.785(5) 0.287(2) 0.703(4) 0.038(8) Uiso 1 1 d . . . . .
H4 H 0.734(4) 0.286(2) 0.410(4) 0.030(7) Uiso 1 1 d . . . . .
O5 O 0.5871(2) 0.35075(11) 0.7932(2) 0.0254(3) Uani 1 1 d . . . . .
O6 O 0.4828(3) 0.31110(10) 0.9240(2) 0.0261(3) Uani 1 1 d . . . . .
H5A H 0.478(5) 0.375(2) 0.709(5) 0.035(8) Uiso 1 1 d . . . . .
H6 H 0.547(5) 0.341(3) 1.020(5) 0.041(8) Uiso 1 1 d . . . . .
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
_geom_angle_publ_flag
C1 N1 C4 113.64(14) . . ?
C1 N1 C5 123.40(15) . . ?
C5 N1 C4 122.86(15) . . ?
C8 N2 C12 122.65(14) . . ?
C9 N2 C8 123.16(15) . . ?
C9 N2 C12 114.09(15) . . ?
O1 C1 N1 125.74(16) . . ?
O1 C1 C2 124.91(16) . . ?
N1 C1 C2 109.34(15) . . ?
C1 C2 C3 104.36(14) . . ?
C1 C2 H2A 110.4(17) . . ?
C1 C2 H2B 104.8(16) . . ?
C3 C2 H2A 111.3(18) . . ?
C3 C2 H2B 114.2(17) . . ?
H2A C2 H2B 111(2) . . ?
C2 C3 C4 104.75(14) . . ?
C2 C3 H3A 109.3(15) . . ?
C2 C3 H3B 110.6(16) . . ?
C4 C3 H3A 109.4(15) . . ?
C4 C3 H3B 112.6(15) . . ?
H3A C3 H3B 110(2) . . ?
N1 C4 C3 103.63(14) . . ?
N1 C4 H4A 109.2(15) . . ?
N1 C4 H4B 109.0(15) . . ?
C3 C4 H4A 110.6(15) . . ?
C3 C4 H4B 113.0(15) . . ?
H4A C4 H4B 111(2) . . ?
N1 C5 C6 111.09(14) . . ?
N1 C5 C7 111.78(14) . . ?
N1 C5 H5 104.4(15) . . ?
C6 C5 C7 110.61(14) . . ?
C6 C5 H5 110.2(15) . . ?
C7 C5 H5 108.6(15) . . ?
C5 C6 H6A 110.9(17) . . ?
C5 C6 H6B 110.8(17) . . ?
C5 C6 H6C 110.0(17) . . ?
H6A C6 H6B 107(2) . . ?
H6A C6 H6C 110(2) . . ?
H6B C6 H6C 108(2) . . ?
C5 C7 H7A 110.3(14) . . ?
C5 C7 H7B 107.3(15) . . ?
C8 C7 C5 115.48(14) . . ?
C8 C7 H7A 107.5(14) . . ?
C8 C7 H7B 111.6(14) . . ?
H7A C7 H7B 104(2) . . ?
N2 C8 C7 113.88(15) . . ?
N2 C8 H8A 107.3(14) . . ?
N2 C8 H8B 110.2(16) . . ?
C7 C8 H8A 109.5(14) . . ?
C7 C8 H8B 106.7(16) . . ?
H8A C8 H8B 109(2) . . ?
O2 C9 N2 124.29(16) . . ?
O2 C9 C10 125.90(16) . . ?
N2 C9 C10 109.80(16) . . ?
C9 C10 C11 105.30(15) . . ?
C9 C10 H10A 104.7(17) . . ?
C9 C10 H10B 109.3(18) . . ?
C11 C10 H10A 113.7(16) . . ?
C11 C10 H10B 112.7(18) . . ?
H10A C10 H10B 111(2) . . ?
C10 C11 C12 106.07(15) . . ?
C10 C11 H11A 109.8(17) . . ?
C10 C11 H11B 110(2) . . ?
C12 C11 H11A 108.9(18) . . ?
C12 C11 H11B 107(2) . . ?
H11A C11 H11B 115(3) . . ?
N2 C12 C11 104.72(15) . . ?
N2 C12 H12A 106.2(17) . . ?
N2 C12 H12B 108.4(16) . . ?
C11 C12 H12A 116.0(17) . . ?
C11 C12 H12B 114.8(15) . . ?
H12A C12 H12B 106(2) . . ?
O4 O3 H3 101(2) . . ?
O3 O4 H4 95(2) . . ?
O6 O5 H5A 97(2) . . ?
O5 O6 H6 94(2) . . ?
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
O1 C1 1.244(2) . ?
O2 C9 1.240(2) . ?
N1 C1 1.335(2) . ?
N1 C4 1.470(2) . ?
N1 C5 1.467(2) . ?
N2 C8 1.457(2) . ?
N2 C9 1.339(2) . ?
N2 C12 1.463(2) . ?
C1 C2 1.512(2) . ?
C2 C3 1.528(2) . ?
C2 H2A 1.01(3) . ?
C2 H2B 0.95(3) . ?
C3 C4 1.535(3) . ?
C3 H3A 0.96(3) . ?
C3 H3B 0.99(3) . ?
C4 H4A 0.96(3) . ?
C4 H4B 0.94(3) . ?
C5 C6 1.527(3) . ?
C5 C7 1.532(2) . ?
C5 H5 0.97(3) . ?
C6 H6A 0.98(3) . ?
C6 H6B 0.94(3) . ?
C6 H6C 1.00(3) . ?
C7 C8 1.525(3) . ?
C7 H7A 0.98(3) . ?
C7 H7B 0.96(2) . ?
C8 H8A 1.00(2) . ?
C8 H8B 1.00(3) . ?
C9 C10 1.506(3) . ?
C10 C11 1.530(3) . ?
C10 H10A 0.94(3) . ?
C10 H10B 0.99(3) . ?
C11 C12 1.533(3) . ?
C11 H11A 0.97(3) . ?
C11 H11B 0.89(4) . ?
C12 H12A 0.95(3) . ?
C12 H12B 0.98(3) . ?
O3 O4 1.464(2) . ?
O3 H3 0.85(3) . ?
O4 H4 0.82(3) . ?
O5 O6 1.451(2) . ?
O5 H5A 0.90(3) . ?
O6 H6 0.83(4) . ?
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
O3 H3 O5 0.85(3) 1.92(4) 2.759(2) 172(3) . yes
O4 H4 O1 0.82(3) 1.94(3) 2.749(2) 166(3) . yes
O5 H5A O2 0.90(3) 1.76(3) 2.622(2) 158(3) . yes
O6 H6 O1 0.83(4) 1.89(4) 2.708(2) 169(3) 1_556 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
O1 C1 C2 C3 168.47(17) . . . . ?
O2 C9 C10 C11 177.31(18) . . . . ?
N1 C1 C2 C3 -12.78(19) . . . . ?
N1 C5 C7 C8 -49.8(2) . . . . ?
N2 C9 C10 C11 -1.6(2) . . . . ?
C1 N1 C4 C3 12.72(19) . . . . ?
C1 N1 C5 C6 -115.21(18) . . . . ?
C1 N1 C5 C7 120.71(17) . . . . ?
C1 C2 C3 C4 19.72(19) . . . . ?
C2 C3 C4 N1 -19.59(19) . . . . ?
C4 N1 C1 O1 178.71(18) . . . . ?
C4 N1 C1 C2 -0.02(19) . . . . ?
C4 N1 C5 C6 68.8(2) . . . . ?
C4 N1 C5 C7 -55.3(2) . . . . ?
C5 N1 C1 O1 2.4(3) . . . . ?
C5 N1 C1 C2 -176.36(15) . . . . ?
C5 N1 C4 C3 -170.92(15) . . . . ?
C5 C7 C8 N2 -48.8(2) . . . . ?
C6 C5 C7 C8 -174.12(15) . . . . ?
C8 N2 C9 O2 -1.4(3) . . . . ?
C8 N2 C9 C10 177.53(16) . . . . ?
C8 N2 C12 C11 -176.63(16) . . . . ?
C9 N2 C8 C7 124.23(19) . . . . ?
C9 N2 C12 C11 -0.2(2) . . . . ?
C9 C10 C11 C12 1.4(2) . . . . ?
C10 C11 C12 N2 -0.8(2) . . . . ?
C12 N2 C8 C7 -59.7(2) . . . . ?
C12 N2 C9 O2 -177.74(17) . . . . ?
C12 N2 C9 C10 1.1(2) . . . . ?
