Exploring the reactivity of L-tellurocystine, Te-protected tellurocysteine conjugates and diorganodiselenides towards hydrogen peroxide: synthesis and molecular structure analysis
Tripathi, Abhishek; Deka, Rajesh; Butcher, Ray J.; Turner, David R.; Deacon, Glen B.; Singh, Harkesh B.; New Journal of Chemistry 46 (2022) 10550–10559; doi:10.1039/D2NJ00997H

data_7061579
_publ_section_title
;
 Exploring the reactivity of L-tellurocystine, Te-protected
 tellurocysteine conjugates and diorganodiselenides towards hydrogen
 peroxide: synthesis and molecular structure analysis
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10550
_journal_page_last               10559
_journal_paper_doi               10.1039/D2NJ00997H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C14 H14 O4 Se'
_chemical_formula_sum            'C14 H14 O4 Se'
_chemical_formula_weight         325.21
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-28 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_length_c                   21.78490(14)
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_cell_measurement_theta_min      5.7560
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_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23988
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         77.454
_diffrn_reflns_theta_min         4.066
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00053(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.9655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2745
_reflns_number_total             2814
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00997h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        1321.049(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061579
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              97735