Effect of a Bromo Substituent on the Glutathione Peroxidase Activity of a Pyridoxine-like Diselenide.
Singh, Vijay P.; Poon, Jia-Fei; Butcher, Ray J.; Lu, Xi; Mestres, Gemma; Ott, Marjam Karlsson; Engman, Lars; The Journal of organic chemistry 80 (2015) 7385–7395; doi:10.1021/acs.joc.5b00797

data_4031279
_publ_section_title
;
 Effect of a Bromo Substituent on the Glutathione Peroxidase Activity of a
 Pyridoxine-like Diselenide.
;
_journal_issue                   15
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              7385
_journal_page_last               7395
_journal_paper_doi               10.1021/acs.joc.5b00797
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety         'C22 H22 Br2 N2 O10 Se2'
_chemical_formula_sum            'C22 H22 Br2 N2 O10 Se2'
_chemical_formula_weight         792.15
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90.051(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0390(15)
_cell_length_b                   5.3151(4)
_cell_length_c                   25.268(2)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.631
_cell_measurement_theta_min      2.599
_cell_volume                     2691.3(4)
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker Apex 2'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution    'Sir92 (Altomare et al. 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            48954
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_min         2.186
_exptl_absorpt_coefficient_mu    5.774
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.925
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         13011
_refine_ls_number_restraints     896
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0646P)^2^+16.5746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1309
_reflns_Friedel_coverage         0.999
_reflns_friedel_fraction_full    0.995
_reflns_friedel_fraction_max     0.994
_reflns_number_gt                12389
_reflns_number_total             13011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo5b00797_si_001.cif
_cod_data_source_block           for_compound_6
_cod_depositor_comments
'Adding full bibliography for 4031279--4031280.cif.'
_cod_original_cell_volume        2691.2(4)
_cod_database_code               4031279
_shelxl_version_number           2014-1
_shelx_res_checksum              71342
_shelx_hkl_checksum              89382