Inhibition of peroxynitrite- and peroxidase-mediated protein tyrosine nitration by imidazole-based thiourea and selenourea derivatives.
Bhabak, Krishna P.; Satheeshkumar, Kandhan; Jayavelu, Subramaniam; Mugesh, Govindasamy; Organic & biomolecular chemistry 9 (2011) 7343–7350; doi:10.1039/c1ob05773a

data_7152034
_publ_section_title
;
 Inhibition of peroxynitrite- and peroxidase-mediated protein tyrosine
 nitration by imidazole-based thiourea and selenourea derivatives.
;
_journal_issue                   21
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7343
_journal_page_last               7350
_journal_paper_doi               10.1039/c1ob05773a
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C11 H16 N4 Se2'
_chemical_formula_sum            'C11 H16 N4 Se2'
_chemical_formula_weight         362.20
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.6430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9814(2)
_cell_length_b                   20.5732(6)
_cell_length_c                   9.8023(2)
_cell_measurement_reflns_used    2776
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.0
_cell_volume                     1355.75(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       6
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_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11591
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_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    5.439
_exptl_absorpt_correction_T_max  0.6123
_exptl_absorpt_correction_T_min  0.3112
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.28
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_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                2207
_reflns_number_total             2776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob05773a.txt
_cod_data_source_block           kpb3se_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7152034