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#$Date: 2016-03-26 15:06:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180287 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/01/7150150.cif $
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#
# 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_7150150
loop_
_publ_author_name
'Fry, Fiona H.'
'Holme, Andrea L.'
'Giles, Niroshini M.'
'Giles, Gregory I.'
'Collins, Catriona'
'Holt, Kim'
'Pariagh, Sandra'
'Gelbrich, Thomas'
'Hursthouse, Michael B.'
'Gutowski, Nick J.'
'Jacob, Claus'
_publ_section_title
;
 Multifunctional redox catalysts as selective enhancers of oxidative
 stress.
;
_journal_issue                   14
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2579
_journal_page_last               2587
_journal_paper_doi               10.1039/b502197a
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C17 H12 O2 Te'
_chemical_formula_weight         375.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.914(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8427(9)
_cell_length_b                   6.0131(3)
_cell_length_c                   20.0259(11)
_cell_measurement_temperature    120(2)
_cell_volume                     1425.89(15)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9936
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    2.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.554
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.0024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0485P)²+0.5286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                2374
_reflns_number_total             2793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b502197a.txt
_cod_data_source_block           s92
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7150150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.255032(17) 0.95050(4) 0.179284(11) 0.02421(13) Uani 1 1 d . . .
O1 O 0.46013(19) 0.7276(5) 0.24148(12) 0.0291(6) Uani 1 1 d . . .
O2 O 0.3997(2) 0.2972(5) 0.01023(13) 0.0395(7) Uani 1 1 d . . .
C1 C 0.0981(3) 0.8465(7) 0.13699(16) 0.0240(7) Uani 1 1 d . . .
C2 C 0.0338(3) 1.0015(7) 0.1007(2) 0.0326(9) Uani 1 1 d . . .
H2 H 0.0621 1.1466 0.0925 0.035(11) Uiso 1 1 calc R . .
C3 C -0.0721(4) 0.9391(8) 0.0768(2) 0.0410(11) Uani 1 1 d . . .
H3 H -0.1166 1.0436 0.0524 0.050(14) Uiso 1 1 calc R . .
C4 C -0.1141(3) 0.7298(8) 0.0877(2) 0.0410(10) Uani 1 1 d . . .
H4 H -0.1866 0.6901 0.0706 0.050(13) Uiso 1 1 calc R . .
C5 C -0.0500(3) 0.5755(7) 0.1238(2) 0.0390(10) Uani 1 1 d . . .
H5 H -0.0786 0.4300 0.1311 0.047(14) Uiso 1 1 calc R . .
C6 C 0.0559(3) 0.6352(7) 0.14907(18) 0.0299(8) Uani 1 1 d . . .
H6 H 0.0992 0.5315 0.1745 0.036(12) Uiso 1 1 calc R . .
C7 C 0.3529(3) 0.6850(6) 0.14151(16) 0.0223(7) Uani 1 1 d . . .
C8 C 0.4429(3) 0.6188(6) 0.19061(17) 0.0236(7) Uani 1 1 d . . .
C9 C 0.5112(3) 0.4201(6) 0.17510(18) 0.0245(8) Uani 1 1 d . . .
C10 C 0.5905(3) 0.3436(8) 0.22213(19) 0.0314(9) Uani 1 1 d . . .
H10 H 0.6024 0.4223 0.2628 0.040(13) Uiso 1 1 calc R . .
C11 C 0.6519(3) 0.1518(8) 0.2092(2) 0.0408(10) Uani 1 1 d . . .
H11 H 0.7055 0.0988 0.2412 0.040(12) Uiso 1 1 calc R . .
C12 C 0.6348(4) 0.0371(8) 0.1494(2) 0.0417(11) Uani 1 1 d . . .
H12 H 0.6767 -0.0943 0.1409 0.062(16) Uiso 1 1 calc R . .
C13 C 0.5570(3) 0.1136(7) 0.1023(2) 0.0334(9) Uani 1 1 d . . .
H13 H 0.5461 0.0354 0.0615 0.047(14) Uiso 1 1 calc R . .
C14 C 0.4950(3) 0.3050(6) 0.11492(17) 0.0263(8) Uani 1 1 d . . .
C15 C 0.4125(3) 0.3905(7) 0.06447(18) 0.0284(8) Uani 1 1 d . . .
C16 C 0.3430(3) 0.5909(6) 0.08062(18) 0.0260(8) Uani 1 1 d . . .
C17 C 0.2663(3) 0.6759(7) 0.02608(17) 0.0316(9) Uani 1 1 d . . .
H17A H 0.2736 0.5817 -0.0136 0.047 Uiso 0.51(5) 1 calc PR . .
H17B H 0.2872 0.8290 0.0150 0.047 Uiso 0.51(5) 1 calc PR . .
H17C H 0.1880 0.6724 0.0412 0.047 Uiso 0.51(5) 1 calc PR . .
H17D H 0.2256 0.8070 0.0420 0.047 Uiso 0.49(5) 1 calc PR . .
H17E H 0.2120 0.5597 0.0134 0.047 Uiso 0.49(5) 1 calc PR . .
H17F H 0.3112 0.7164 -0.0128 0.047 Uiso 0.49(5) 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Te1 C1 96.64(13) . . ?
C6 C1 C2 120.3(3) . . ?
C6 C1 Te1 121.0(3) . . ?
C2 C1 Te1 118.5(3) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C1 C6 C5 119.8(4) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C16 C7 C8 122.3(3) . . ?
C16 C7 Te1 126.8(3) . . ?
C8 C7 Te1 110.8(2) . . ?
O1 C8 C9 121.5(3) . . ?
O1 C8 C7 120.9(3) . . ?
C9 C8 C7 117.7(3) . . ?
C10 C9 C14 119.9(3) . . ?
C10 C9 C8 119.2(3) . . ?
C14 C9 C8 120.8(3) . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C9 120.0(4) . . ?
C13 C14 C15 120.4(3) . . ?
C9 C14 C15 119.6(3) . . ?
O2 C15 C14 120.9(4) . . ?
O2 C15 C16 119.8(3) . . ?
C14 C15 C16 119.3(3) . . ?
C7 C16 C15 119.6(3) . . ?
C7 C16 C17 124.0(3) . . ?
C15 C16 C17 116.5(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17D 109.5 . . ?
H17A C17 H17D 141.1 . . ?
H17B C17 H17D 56.3 . . ?
H17C C17 H17D 56.3 . . ?
C16 C17 H17E 109.5 . . ?
H17A C17 H17E 56.3 . . ?
H17B C17 H17E 141.1 . . ?
H17C C17 H17E 56.3 . . ?
H17D C17 H17E 109.5 . . ?
C16 C17 H17F 109.5 . . ?
H17A C17 H17F 56.3 . . ?
H17B C17 H17F 56.3 . . ?
H17C C17 H17F 141.1 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C7 2.119(3) . ?
Te1 C1 2.124(3) . ?
O1 C8 1.225(4) . ?
O2 C15 1.230(5) . ?
C1 C6 1.388(6) . ?
C1 C2 1.400(5) . ?
C2 C3 1.387(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C16 1.348(5) . ?
C7 C8 1.493(5) . ?
C8 C9 1.478(5) . ?
C9 C10 1.397(5) . ?
C9 C14 1.401(5) . ?
C10 C11 1.390(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.486(5) . ?
C15 C16 1.497(5) . ?
C16 C17 1.499(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
