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_7061582
_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         'C18 H22 O2 Se'
_chemical_formula_sum            'C18 H22 O2 Se'
_chemical_formula_weight         349.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-02-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-09-28 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.61(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.144(3)
_cell_length_b                   9.1631(18)
_cell_length_c                   13.270(3)
_cell_measurement_reflns_used    11173
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.0930
_cell_measurement_theta_min      5.9050
_cell_volume                     1559.7(6)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9958
_diffrn_measured_fraction_theta_max 0.9958
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12888
_diffrn_reflns_theta_full        26.7383
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    2.410
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4875
_exptl_crystal_description       block
_exptl_crystal_F_000             719.9666
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.6721
_refine_diff_density_min         -0.5910
_refine_diff_density_rms         0.0996
_refine_ls_d_res_high            0.7898
_refine_ls_d_res_low             6.8482
_refine_ls_goodness_of_fit_ref   1.0252
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0252
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+7.6745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                1654
_reflns_number_total             1655
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj00997h2.cif
_cod_data_source_block           cc
_cod_original_cell_volume        1559.8(6)
_cod_database_code               7061582
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5)
2.b Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c)
;
_olex2_submission_special_instructions 'No special instructions were received'