Janus-Faced Oxidant and Antioxidant Profiles of Organo Diselenides
Upadhyay, Aditya; Jha, Raushan Kumar; BATABYAL, MONOJIT; Dutta, Tanoy; Koner, Apurba Lal; Kumar, Sangit; Dalton Transactions  (2021) –; doi:10.1039/D1DT01565F

data_7708229
_publ_section_title
;
 Janus-Faced Oxidant and Antioxidant Profiles of Organo Diselenides
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT01565F
_journal_year                    2021
_chemical_formula_sum            'C26 H20 N2 O2 Se2'
_chemical_formula_weight         550.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-08-20 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                68.735(2)
_cell_angle_beta                 68.016(2)
_cell_angle_gamma                89.905(2)
_cell_formula_units_Z            4
_cell_length_a                   12.5499(8)
_cell_length_b                   12.6715(7)
_cell_length_c                   16.6217(11)
_cell_measurement_reflns_used    3867
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.77
_cell_measurement_theta_min      2.37
_cell_volume                     2256.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.1269
_diffrn_reflns_Laue_measured_fraction_full 0.978
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29227
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.197
_diffrn_reflns_theta_min         2.658
_exptl_absorpt_coefficient_mu    3.303
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6151
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            golden
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      1.620
_exptl_crystal_density_method    '\f and \w scans'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.695
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         11863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0601
_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^)+(0.0319P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7148
_reflns_number_total             11863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01565f3.cif
_cod_data_source_block           shelx_CCDC2
_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 

2025-03-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C3.71 H2.86 N0.29 O0.29 Se0.29'
_cod_original_formula_weight         78.62
_cod_original_formula_units_Z            28
_cod_database_code               7708229
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              82378
_shelx_hkl_checksum              21775