##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method
;
  Olex2 1.1-alpha
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_systematic
;
Bis(ethyleneglycolato-κ²O,O')tellurium(IV)
;
_chemical_name_common     Bis(ethyleneglycolato-O,O')tellurium(IV)
_chemical_formula_moiety     'C4 H8 O4 Te'
_chemical_formula_sum     'C4 H8 O4 Te'
_chemical_formula_iupac     'C4 H8 O4 Te'
_chemical_formula_weight     247.70
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/n'
_space_group_name_Hall     '-P 2yn'
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'
_cell_length_a     6.4838(7)
_cell_length_b     6.4978(8)
_cell_length_c     15.3633(15)
_cell_angle_alpha     90.00
_cell_angle_beta     102.168(11)
_cell_angle_gamma     90.00
_cell_volume     632.72(12)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1495
_cell_measurement_theta_min     2.7869
_cell_measurement_theta_max     29.0223
_cell_measurement_temperature     100(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     2.600
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     464
_exptl_absorpt_coefficient_mu     4.641
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_absorpt_correction_T_min     0.540
_exptl_absorpt_correction_T_max     0.710
_exptl_special_details     ?
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator     mirror
_diffrn_measurement_device_type
                              'Agilent SuperNova (Single source at offset, Eos)'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     15.9631
_diffrn_reflns_number     2841
_diffrn_reflns_av_R_equivalents     0.0314
_diffrn_reflns_av_sigmaI/netI     0.0511
_diffrn_reflns_theta_min     3.14
_diffrn_reflns_theta_max     28.87
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.866
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     18
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     1501
_reflns_number_gt     1291
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0395
_refine_ls_R_factor_gt     0.0336
_refine_ls_wR_factor_gt     0.0736
_refine_ls_wR_factor_ref     0.0787
_refine_ls_goodness_of_fit_ref     1.052
_refine_ls_restrained_S_all     1.052
_refine_ls_number_reflns     1501
_refine_ls_number_parameters     96
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0340P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     3.932
_refine_diff_density_min     -0.971
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009) and publCIF (Westrip,
2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Te Te1 0.47847(4) 0.12922(6) 0.711596(17) 0.00914(12) Uani d . 1 1 A .
    O O1 0.2476(5) 0.3458(6) 0.6857(2) 0.0152(8) Uani d . 1 1 . .
    C C2 0.1002(15) 0.2905(17) 0.6034(6) 0.0116(15) Uani d P 0.499(4) 1 A 1
    H H2A 0.1543 0.3389 0.5513 0.014 Uiso calc PR 0.499(4) 1 A 1
    H H2B -0.0385 0.3561 0.6016 0.014 Uiso calc PR 0.499(4) 1 A 1
    C C3 0.0770(15) 0.0595(17) 0.6007(6) 0.0132(15) Uani d P 0.499(4) 1 A 1
    H H3A -0.0115 0.0147 0.6424 0.016 Uiso calc PR 0.499(4) 1 A 1
    H H3B 0.0080 0.0146 0.5399 0.016 Uiso calc PR 0.499(4) 1 A 1
    C C2' 0.3599(14) -0.2166(17) 0.5966(6) 0.0116(15) Uani d P 0.501(4) 1 A 2
    H H2'A 0.2925 -0.2444 0.5336 0.014 Uiso calc PR 0.501(4) 1 A 2
    H H2'B 0.3273 -0.3326 0.6332 0.014 Uiso calc PR 0.501(4) 1 A 2
    C C3' 0.5943(15) -0.1981(18) 0.6060(6) 0.0132(15) Uani d P 0.501(4) 1 A 2
    H H3'A 0.6578 -0.3368 0.6067 0.016 Uiso calc PR 0.501(4) 1 A 2
    H H3'B 0.6259 -0.1211 0.5548 0.016 Uiso calc PR 0.501(4) 1 A 2
    O O4 0.2792(5) -0.0285(6) 0.6251(2) 0.0114(7) Uani d . 1 1 . .
    O O5 0.6852(6) -0.0891(6) 0.6898(2) 0.0139(8) Uani d . 1 1 . .
    C C6 0.7477(16) -0.0408(18) 0.6043(6) 0.0136(15) Uani d P 0.499(4) 1 A 1
    H H6A 0.6412 -0.0956 0.5538 0.016 Uiso calc PR 0.499(4) 1 A 1
    H H6B 0.8853 -0.1056 0.6030 0.016 Uiso calc PR 0.499(4) 1 A 1
    C C7 0.7640(15) 0.1902(16) 0.5960(6) 0.0101(14) Uani d P 0.499(4) 1 A 1
    H H7A 0.8976 0.2397 0.6340 0.012 Uiso calc PR 0.499(4) 1 A 1
    H H7B 0.7635 0.2280 0.5336 0.012 Uiso calc PR 0.499(4) 1 A 1
    C C6' 0.4899(15) 0.4712(18) 0.5992(6) 0.0136(15) Uani d P 0.501(4) 1 A 2
    H H6'A 0.5056 0.5106 0.5387 0.016 Uiso calc PR 0.501(4) 1 A 2
    H H6'B 0.5554 0.5796 0.6413 0.016 Uiso calc PR 0.501(4) 1 A 2
    C C7' 0.2586(15) 0.4511(17) 0.6011(6) 0.0101(14) Uani d P 0.501(4) 1 A 2
    H H7'A 0.1920 0.5887 0.5987 0.012 Uiso calc PR 0.501(4) 1 A 2
    H H7'B 0.1843 0.3694 0.5496 0.012 Uiso calc PR 0.501(4) 1 A 2
    O O8 0.5902(5) 0.2822(6) 0.6232(2) 0.0122(7) Uani d . 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Te1 O4 . 1.940(3) y
    Te1 O8 . 1.942(3) y
    Te1 O5 . 2.027(3) y
    Te1 O1 . 2.032(4) y
    O1 C2 . 1.460(10) ?
    O1 C7' . 1.484(10) ?
    C2 C3 . 1.509(15) ?
    C2 H2A . 0.9900 ?
    C2 H2B . 0.9900 ?
    C3 O4 . 1.407(10) ?
    C3 H3A . 0.9900 ?
    C3 H3B . 0.9900 ?
    C2' O4 . 1.434(10) ?
    C2' C3' . 1.500(12) ?
    C2' H2'A . 0.9900 ?
    C2' H2'B . 0.9900 ?
    C3' O5 . 1.478(10) ?
    C3' H3'A . 0.9900 ?
    C3' H3'B . 0.9900 ?
    O5 C6 . 1.487(10) ?
    C6 C7 . 1.512(14) ?
    C6 H6A . 0.9900 ?
    C6 H6B . 0.9900 ?
    C7 O8 . 1.414(9) ?
    C7 H7A . 0.9900 ?
    C7 H7B . 0.9900 ?
    C6' O8 . 1.402(12) ?
    C6' C7' . 1.511(12) ?
    C6' H6'A . 0.9900 ?
    C6' H6'B . 0.9900 ?
    C7' H7'A . 0.9900 ?
    C7' H7'B . 0.9900 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O4 Te1 O8 . . 94.84(14) n
    O4 Te1 O5 . . 83.41(15) n
    O8 Te1 O5 . . 83.41(15) n
    O4 Te1 O1 . . 82.81(15) n
    O8 Te1 O1 . . 82.92(14) n
    O5 Te1 O1 . . 159.66(13) n
    C2 O1 C7' . . 59.9(5) ?
    C2 O1 Te1 . . 108.7(5) ?
    C7' O1 Te1 . . 108.7(4) ?
    O1 C2 C3 . . 108.2(8) ?
    O1 C2 H2A . . 110.1 ?
    C3 C2 H2A . . 110.1 ?
    O1 C2 H2B . . 110.1 ?
    C3 C2 H2B . . 110.1 ?
    H2A C2 H2B . . 108.4 ?
    O4 C3 C2 . . 108.4(8) ?
    O4 C3 H3A . . 110.0 ?
    C2 C3 H3A . . 110.0 ?
    O4 C3 H3B . . 110.0 ?
    C2 C3 H3B . . 110.0 ?
    H3A C3 H3B . . 108.4 ?
    O4 C2' C3' . . 109.2(8) ?
    O4 C2' H2'A . . 109.8 ?
    C3' C2' H2'A . . 109.8 ?
    O4 C2' H2'B . . 109.8 ?
    C3' C2' H2'B . . 109.8 ?
    H2'A C2' H2'B . . 108.3 ?
    O5 C3' C2' . . 109.5(7) ?
    O5 C3' H3'A . . 109.8 ?
    C2' C3' H3'A . . 109.8 ?
    O5 C3' H3'B . . 109.8 ?
    C2' C3' H3'B . . 109.8 ?
    H3'A C3' H3'B . . 108.2 ?
    C3 O4 C2' . . 130.1(6) ?
    C3 O4 Te1 . . 114.6(5) ?
    C2' O4 Te1 . . 115.2(4) ?
    C3' O5 C6 . . 57.7(6) ?
    C3' O5 Te1 . . 108.8(4) ?
    C6 O5 Te1 . . 108.1(5) ?
    O5 C6 C7 . . 108.7(7) ?
    O5 C6 H6A . . 110.0 ?
    C7 C6 H6A . . 110.0 ?
    O5 C6 H6B . . 110.0 ?
    C7 C6 H6B . . 110.0 ?
    H6A C6 H6B . . 108.3 ?
    O8 C7 C6 . . 108.7(7) ?
    O8 C7 H7A . . 109.9 ?
    C6 C7 H7A . . 109.9 ?
    O8 C7 H7B . . 109.9 ?
    C6 C7 H7B . . 109.9 ?
    H7A C7 H7B . . 108.3 ?
    O8 C6' C7' . . 109.1(8) ?
    O8 C6' H6'A . . 109.9 ?
    C7' C6' H6'A . . 109.9 ?
    O8 C6' H6'B . . 109.9 ?
    C7' C6' H6'B . . 109.9 ?
    H6'A C6' H6'B . . 108.3 ?
    O1 C7' C6' . . 106.7(7) ?
    O1 C7' H7'A . . 110.4 ?
    C6' C7' H7'A . . 110.4 ?
    O1 C7' H7'B . . 110.4 ?
    C6' C7' H7'B . . 110.4 ?
    H7'A C7' H7'B . . 108.6 ?
    C6' O8 C7 . . 130.3(6) ?
    C6' O8 Te1 . . 114.3(4) ?
    C7 O8 Te1 . . 115.4(5) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O4 Te1 O1 C2 . . . . -16.1(5) ?
    O8 Te1 O1 C2 . . . . 79.7(5) ?
    O5 Te1 O1 C2 . . . . 31.6(7) ?
    O4 Te1 O1 C7' . . . . -79.7(5) ?
    O8 Te1 O1 C7' . . . . 16.1(5) ?
    O5 Te1 O1 C7' . . . . -32.0(7) ?
    C7' O1 C2 C3 . . . . 138.3(9) ?
    Te1 O1 C2 C3 . . . . 37.0(7) ?
    O1 C2 C3 O4 . . . . -45.4(9) n
    O4 C2' C3' O5 . . . . 40.2(10) n
    C2 C3 O4 C2' . . . . -147.6(8) ?
    C2 C3 O4 Te1 . . . . 32.9(8) ?
    C3' C2' O4 C3 . . . . 154.0(8) ?
    C3' C2' O4 Te1 . . . . -26.5(8) ?
    O8 Te1 O4 C3 . . . . -92.2(5) ?
    O5 Te1 O4 C3 . . . . -175.0(5) ?
    O1 Te1 O4 C3 . . . . -9.9(5) ?
    O8 Te1 O4 C2' . . . . 88.2(5) ?
    O5 Te1 O4 C2' . . . . 5.5(5) ?
    O1 Te1 O4 C2' . . . . 170.5(5) ?
    C2' C3' O5 C6 . . . . -135.5(11) ?
    C2' C3' O5 Te1 . . . . -35.5(9) ?
    O4 Te1 O5 C3' . . . . 17.1(5) ?
    O8 Te1 O5 C3' . . . . -78.5(5) ?
    O1 Te1 O5 C3' . . . . -30.5(7) ?
    O4 Te1 O5 C6 . . . . 78.3(5) ?
    O8 Te1 O5 C6 . . . . -17.4(5) ?
    O1 Te1 O5 C6 . . . . 30.7(7) ?
    C3' O5 C6 C7 . . . . 138.1(10) ?
    Te1 O5 C6 C7 . . . . 36.9(8) ?
    O5 C6 C7 O8 . . . . -43.0(10) n
    C2 O1 C7' C6' . . . . -138.4(10) ?
    Te1 O1 C7' C6' . . . . -37.2(8) ?
    O8 C6' C7' O1 . . . . 46.5(9) n
    C7' C6' O8 C7 . . . . 148.3(8) ?
    C7' C6' O8 Te1 . . . . -34.5(8) ?
    C6 C7 O8 C6' . . . . -153.6(8) ?
    C6 C7 O8 Te1 . . . . 29.2(9) ?
    O4 Te1 O8 C6' . . . . 92.7(5) ?
    O5 Te1 O8 C6' . . . . 175.5(5) ?
    O1 Te1 O8 C6' . . . . 10.6(5) ?
    O4 Te1 O8 C7 . . . . -89.7(5) ?
    O5 Te1 O8 C7 . . . . -6.9(5) ?
    O1 Te1 O8 C7 . . . . -171.8(5) ?
data_global
_journal_date_recd_electronic     2013-03-05
_journal_date_accepted     2013-06-05
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2013
_journal_volume     69
_journal_issue      7
_journal_page_first     o1080
_journal_page_last     o1080
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536813015687
_journal_coeditor_code     KJ2224
_publ_contact_author_name     'Van Meervelt, Luc'
_publ_contact_author_address
;
KU Leuven--Universtiy of Leuven,
Department of Chemistry,
Celestijnenlaan 200F,
B-3001 Leuven,
Belgium
;
_publ_contact_author_email     Luc.VanMeervelt@chem.kuleuven.be
_publ_contact_author_fax      3216327990
_publ_contact_author_phone      3216327609
_publ_section_title
;
Bis(ethyleneglycolato-κ²O,O')tellurium(IV)
;
loop_
    _publ_author_name
    _publ_author_address
    'Brooks, Neil R.'
;
KU Leuven--Universtiy of Leuven,
Department of Chemistry,
Celestijnenlaan 200F,
B-3001 Leuven,
Belgium
;
    'Wu, Minxian'
;
KU Leuven--Universtiy of Leuven,
Department of Metallurgy and Materials Engineering,
Kasteelpark Arenberg 44,
B-3001 Leuven,
Belgium
;
    'Van Meervelt, Luc'
;
KU Leuven--Universtiy of Leuven,
Department of Chemistry,
Celestijnenlaan 200F,
B-3001 Leuven,
Belgium
;
    'Binnemans, Koen'
;
KU Leuven--Universtiy of Leuven,
Department of Chemistry,
Celestijnenlaan 200F,
B-3001 Leuven,
Belgium
;
    'Fransaer, Jan'
;
KU Leuven--Universtiy of Leuven,
Department of Metallurgy and Materials Engineering,
Kasteelpark Arenberg 44,
B-3001 Leuven,
Belgium
;
