Efficient capturing of hydrogen peroxide in dilute aqueous solution by co-crystallization with amino acids
Yamaguchi, Ryota; Tanaka, Rika; Maetani, Mayu; Tabe, Hiroyasu; Yamada, Yusuke; CrystEngComm 23 (2021) 5456–5462; doi:10.1039/D1CE00688F

data_7243259
_publ_section_title
;
 Efficient capturing of hydrogen peroxide in dilute aqueous solution by
 co-crystallization with amino acids
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              5456
_journal_page_last               5462
_journal_paper_doi               10.1039/D1CE00688F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C4 H8 N2 O3, H2 O2'
_chemical_formula_sum            'C4 H10 N2 O5'
_chemical_formula_weight         166.14
_chemical_name_systematic        DL-Asn.H2O2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_block_doi                 10.5517/ccdc.csd.cc27y8n4
_audit_creation_date             2020-2-14
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-14 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.222(5)
_cell_angle_beta                 90.124(3)
_cell_angle_gamma                101.127(6)
_cell_formula_units_Z            2
_cell_length_a                   4.7744(4)
_cell_length_b                   7.3961(7)
_cell_length_c                   9.8715(6)
_cell_measurement_reflns_used    983
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      2.0631
_cell_volume                     342.03(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 7.32
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
scan:
	Number of images: 600
	           Slice: -80.0000 - 100.000
	     Image width: 0.3000
	        Exp time: 1.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 44.9514
	          2theta: 20.0226
scan:
	Number of images: 160
	           Slice: -20.0000 - 28.0000
	     Image width: 0.3000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 44.9514
	          2theta: 20.0226
scan:
	Number of images: 160
	           Slice: -20.0000 - 28.0000
	     Image width: 0.3000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 44.9514
	          2theta: 20.0226
scan:
	Number of images: 160
	           Slice: -20.0000 - 28.0000
	     Image width: 0.3000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 44.9514
	          2theta: 20.0226
scan:
	Number of images: 160
	           Slice: -20.0000 - 28.0000
	     Image width: 0.3000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 44.9514
	          2theta: 20.0226
scan:
	Number of images: 140
	           Slice: -20.0000 - 22.0000
	     Image width: 0.3000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9514
	          2theta: 20.0226
scan:
	Number of images: 140
	           Slice: -20.0000 - 22.0000
	     Image width: 0.3000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9514
	          2theta: 20.0226
scan:
	Number of images: 140
	           Slice: -20.0000 - 22.0000
	     Image width: 0.3000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9514
	          2theta: 20.0226
scan:
	Number of images: 140
	           Slice: -20.0000 - 22.0000
	     Image width: 0.3000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 44.9514
	          2theta: 20.0226

;
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3934
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.063
_diffrn_source_current           150.0000
_diffrn_source_power             7.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             176
_exptl_crystal_preparation
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0371
_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/[\s^2^(Fo^2^)+(0.0408P)^2^+0.1501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                1349
_reflns_number_total             1544
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00688f2.cif
_cod_data_source_block           DL-Asparagine_H2O2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 

 Adding full bibliography for 7243257--7243260.cif.
;
_cod_original_cell_volume        342.02(5)
_cod_database_code               7243259
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              74380
_shelx_hkl_checksum              58297