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_7243258
_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         'C9 H11 N O2, 0.9675(H2 O2), 0.0325(H2 O)'
_chemical_formula_sum            'C9 H13 N O3.9675'
_chemical_formula_weight         198.69
_chemical_name_systematic        DL-Phe.H2O2
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_audit_block_doi                 10.5517/ccdc.csd.cc27y8m3
_audit_creation_date             2021-4-12
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.6333(3)
_cell_length_b                   5.98690(10)
_cell_length_c                   28.5029(10)
_cell_measurement_reflns_used    12708
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5680
_cell_measurement_theta_min      2.8500
_cell_volume                     1985.15(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
scan:
	Number of images: 600
	           Slice: -80.0000 - 100.000
	     Image width: 0.3000
	        Exp time: 32.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 54.7609
	          2theta: 25.2041
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 32.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 54.7609
	          2theta: 25.2041
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 32.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 54.7609
	          2theta: 25.2041
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 32.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 54.7609
	          2theta: 25.2041
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 32.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 54.7609
	          2theta: 25.2041
scan:
	Number of images: 190
	           Slice: -15.0000 - 42.0000
	     Image width: 0.3000
	        Exp time: 32.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 54.7609
	          2theta: 25.2041
scan:
	Number of images: 190
	           Slice: -15.0000 - 42.0000
	     Image width: 0.3000
	        Exp time: 32.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 54.7609
	          2theta: 25.2041
scan:
	Number of images: 190
	           Slice: -15.0000 - 42.0000
	     Image width: 0.3000
	        Exp time: 32.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 54.7609
	          2theta: 25.2041
scan:
	Number of images: 190
	           Slice: -15.0000 - 42.0000
	     Image width: 0.3000
	        Exp time: 32.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 54.7609
	          2theta: 25.2041

;
_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  0.0378
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            21898
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.859
_diffrn_source_current           250.0000
_diffrn_source_power             13.7500
_diffrn_source_voltage           55.0000
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             846
_exptl_crystal_preparation
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_size_max          0.2700
_exptl_crystal_size_mid          0.2100
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 1493 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4224
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.1769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    0.852
_reflns_Friedel_fraction_max     0.855
_reflns_number_gt                3761
_reflns_number_total             4224
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00688f2.cif
_cod_data_source_block           DL-PhenylAlanine_H2O2-H2O
_cod_depositor_comments
'Adding full bibliography for 7243257--7243260.cif.'
_cod_database_code               7243258
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              47145
_shelx_hkl_checksum              13122