#------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/88/1508815.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1508815
loop_
_publ_author_name
'Storkey, Corin'
'Pattison, David I.'
'White, Jonathan M.'
'Schiesser, Carl H.'
'Davies, Michael J.'
_publ_section_title
;
 Preventing protein oxidation with sugars: scavenging of hypohalous acids
 by 5-selenopyranose and 4-selenofuranose derivatives.
;
_journal_issue                   11
_journal_name_full               'Chemical research in toxicology'
_journal_page_first              2589
_journal_page_last               2599
_journal_paper_doi               10.1021/tx3003593
_journal_volume                  25
_journal_year                    2012
_chemical_formula_sum            'C6 H12 O4 Se'
_chemical_formula_weight         227.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3129(2)
_cell_length_b                   9.0940(3)
_cell_length_c                   16.9173(5)
_cell_measurement_reflns_used    1521
_cell_measurement_temperature    130.0(2)
_cell_measurement_theta_max      73.5141
_cell_measurement_theta_min      4.8576
_cell_volume                     817.37(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130.0(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2803
_diffrn_reflns_theta_full        67.41
_diffrn_reflns_theta_max         67.41
_diffrn_reflns_theta_min         5.23
_exptl_absorpt_coefficient_mu    6.001
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.2781
_exptl_crystal_size_mid          0.2342
_exptl_crystal_size_min          0.1782
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0247
_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/[σ²(Fo²)+(0.0321P)²+1.2917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                1460
_reflns_number_total             1463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            tx3003593_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               1508815
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Se Se 0.23805(7) 0.18692(3) 0.433309(17) 0.01480(12) Uani 1 1 d .
O2 O 0.7284(6) -0.1323(2) 0.36183(14) 0.0147(5) Uani 1 1 d .
O1 O 0.2212(5) -0.1740(3) 0.41327(14) 0.0149(5) Uani 1 1 d .
O4 O 0.6656(5) 0.1044(3) 0.18586(14) 0.0190(6) Uani 1 1 d .
H4 H 0.6117 0.0205 0.1913 0.029 Uiso 1 1 calc R
O3 O 0.4787(5) 0.3203(3) 0.28766(14) 0.0190(5) Uani 1 1 d .
H3 H 0.4354 0.2988 0.2426 0.028 Uiso 1 1 calc R
C6 C 0.8050(7) 0.1456(4) 0.2547(2) 0.0184(8) Uani 1 1 d .
H6A H 0.9272 0.2205 0.2407 0.022 Uiso 1 1 calc R
H6B H 0.8961 0.0608 0.2745 0.022 Uiso 1 1 calc R
C1 C 0.2709(8) 0.0197(3) 0.50720(18) 0.0164(7) Uani 1 1 d .
H1A H 0.3685 0.0478 0.5533 0.020 Uiso 1 1 calc R
H1B H 0.1066 -0.0138 0.5245 0.020 Uiso 1 1 calc R
C2 C 0.4047(7) -0.0997(4) 0.4610(2) 0.0143(7) Uani 1 1 d .
H2 H 0.4858 -0.1692 0.4972 0.017 Uiso 1 1 calc R
C5 C 0.6330(7) 0.2045(4) 0.3194(2) 0.0154(7) Uani 1 1 d .
H5 H 0.7394 0.2471 0.3608 0.019 Uiso 1 1 calc R
C4 C 0.4658(6) 0.0889(4) 0.35763(19) 0.0118(7) Uani 1 1 d .
H4A H 0.3665 0.0389 0.3169 0.014 Uiso 1 1 calc R
C3 C 0.6012(6) -0.0254(4) 0.40895(19) 0.0124(7) Uani 1 1 d .
H3A H 0.7242 0.0247 0.4427 0.015 Uiso 1 1 calc R
H1C H 0.261(11) -0.234(5) 0.393(3) 0.025(13) Uiso 1 1 d .
H2C H 0.853(9) -0.148(5) 0.379(3) 0.019(12) Uiso 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Se 0.01568(18) 0.01282(18) 0.01591(18) -0.00267(12) -0.00141(17) 0.00421(16)
O2 0.0105(13) 0.0156(11) 0.0179(11) -0.0035(8) -0.0025(12) 0.0049(11)
O1 0.0147(12) 0.0117(10) 0.0182(10) -0.0038(9) 0.0018(9) 0.0012(12)
O4 0.0293(15) 0.0116(11) 0.0161(11) 0.0017(9) -0.0006(10) -0.0054(10)
O3 0.0322(14) 0.0103(11) 0.0145(11) 0.0024(10) -0.0043(10) 0.0049(12)
C6 0.016(2) 0.0178(17) 0.0214(16) 0.0058(13) -0.0012(14) -0.0039(13)
C1 0.0201(17) 0.0173(15) 0.0117(13) -0.0013(11) 0.0008(16) 0.0000(17)
C2 0.0157(17) 0.0125(16) 0.0149(15) 0.0028(13) -0.0021(13) 0.0016(14)
C5 0.0176(16) 0.0117(16) 0.0170(16) 0.0017(13) -0.0040(13) -0.0004(14)
C4 0.0135(16) 0.0106(16) 0.0114(14) 0.0006(12) -0.0007(13) 0.0028(13)
C3 0.0136(17) 0.0095(15) 0.0143(15) -0.0010(13) -0.0046(13) 0.0023(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C4 Se C1 90.50(14)
O4 C6 C5 111.5(3)
C2 C1 Se 105.5(2)
O1 C2 C1 108.0(3)
O1 C2 C3 110.5(3)
C1 C2 C3 107.6(3)
O3 C5 C4 109.4(3)
O3 C5 C6 109.3(3)
C4 C5 C6 114.4(3)
C5 C4 C3 115.8(3)
C5 C4 Se 108.8(2)
C3 C4 Se 103.1(2)
O2 C3 C2 110.2(3)
O2 C3 C4 111.6(3)
C2 C3 C4 107.8(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Se C4 1.974(3)
Se C1 1.976(3)
O2 C3 1.427(4)
O1 C2 1.435(4)
O4 C6 1.431(4)
O3 C5 1.438(4)
C6 C5 1.523(5)
C1 C2 1.515(5)
C2 C3 1.524(5)
C5 C4 1.521(5)
C4 C3 1.534(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652086
