#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/33/2003383.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003383
loop_
_publ_author_name
'Farran, J.'
'Alvarez-Larena, A.'
'Piniella, J. F.'
'Germain, G.'
'Torres-Castellanos, L.'
_publ_contact_author
;
Joan F. Piniella
Unitat de Cristal.lografia
Universitat Autònoma de Barcelona
08193 Bellaterra
SPAIN
;
_publ_section_title
;
 Dibromobis(4-methoxyphenyl)tellurium(IV)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              639
_journal_page_last               641
_journal_paper_doi               10.1107/S0108270194007122
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     'Te Br2 ((C H3 O) C6 H5)2'
_chemical_formula_sum            'C14 H14 Br2 O2 Te'
_chemical_formula_weight         501.67
_chemical_melting_point          474
_chemical_name_systematic
;
 Dibromobis(4-metoxyphenyl)tellurium(IV)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                109.841(5)
_cell_angle_beta                 100.207(6)
_cell_angle_gamma                101.960(8)
_cell_formula_units_Z            4
_cell_length_a                   10.319(1)
_cell_length_b                   12.716(1)
_cell_length_c                   13.9132(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.88
_cell_measurement_theta_min      11.39
_cell_volume                     1618.1(2)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software'
_computing_molecular_graphics
;
PC-ORTEP (Schmid & Brueggemann, 1990a)
PC-PLUTO (Schmid & Brueggemann, 1990b)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5675
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.77
_exptl_absorpt_correction_T_max  .9998
_exptl_absorpt_correction_T_min  .4442
_exptl_absorpt_correction_type   'empirical (North, Philips & Mathews, 1968)'
_exptl_crystal_colour            'bright yellow'
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.343
_refine_diff_density_min         -1.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.002
_refine_ls_goodness_of_fit_obs   1.229
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_restrained_S_obs      1.229
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_obs          0.0311
_refine_ls_shift/esd_max         -0.188
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0463P)^2^] where
 P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0800
_refine_ls_wR_factor_obs         0.0776
_reflns_number_observed          3672
_reflns_number_total             5675
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            na1109.cif
_cod_data_source_block           jj22
_cod_database_code               2003383
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Te1 1 0.37999(3) 0.89048(2) 0.57682(2) 0.0426(1) Uani d . Te
Br1 1 0.38623(6) 0.69102(5) 0.43208(4) 0.0612(2) Uani d . Br
Br2 1 0.37469(6) 1.09145(5) 0.72072(5) 0.0756(2) Uani d . Br
C11 1 0.1702(4) 0.8169(4) 0.5603(3) 0.044(1) Uani d . C
C12 1 0.0763(5) 0.8767(4) 0.5414(4) 0.051(1) Uani d . C
H12 1 0.1058(5) 0.9483(4) 0.5362(4) 0.062(4) Uiso calc R H
C13 1 -0.0603(5) 0.8289(4) 0.5303(4) 0.057(1) Uani d . C
H13 1 -0.1237(5) 0.8679(4) 0.5167(4) 0.062(4) Uiso calc R H
C14 1 -0.1041(5) 0.7234(4) 0.5394(4) 0.053(1) Uani d . C
C15 1 -0.0113(5) 0.6635(4) 0.5580(4) 0.053(1) Uani d . C
H15 1 -0.0407(5) 0.5922(4) 0.5636(4) 0.062(4) Uiso calc R H
C16 1 0.1269(5) 0.7117(4) 0.5682(4) 0.054(1) Uani d . C
H16 1 0.1903(5) 0.6721(4) 0.5804(4) 0.062(4) Uiso calc R H
O1 1 -0.2407(3) 0.6858(3) 0.5296(3) 0.074(1) Uani d . O
C17 1 -0.2940(6) 0.5732(5) 0.5314(6) 0.097(2) Uani d . C
H171 1 -0.3912(6) 0.5575(5) 0.5239(6) 0.109(7) Uiso calc R H
H172 1 -0.2492(6) 0.5721(5) 0.5976(6) 0.109(7) Uiso calc R H
H173 1 -0.2773(6) 0.5145(5) 0.4740(6) 0.109(7) Uiso calc R H
C21 1 0.4586(4) 0.8368(4) 0.6975(3) 0.043(1) Uani d . C
C22 1 0.5757(5) 0.8022(4) 0.6955(4) 0.053(1) Uani d . C
H22 1 0.6176(5) 0.8020(4) 0.6415(4) 0.062(4) Uiso calc R H
C23 1 0.6312(5) 0.7681(5) 0.7725(4) 0.064(1) Uani d . C
H23 1 0.7109(5) 0.7449(5) 0.7715(4) 0.062(4) Uiso calc R H
C24 1 0.5671(6) 0.7685(5) 0.8525(4) 0.064(1) Uani d . C
C25 1 0.4524(6) 0.8034(5) 0.8558(4) 0.067(1) Uani d . C
H25 1 0.4107(6) 0.8032(5) 0.9098(4) 0.062(4) Uiso calc R H
C26 1 0.3969(5) 0.8398(5) 0.7785(4) 0.060(1) Uani d . C
H26 1 0.3192(5) 0.8657(5) 0.7812(4) 0.062(4) Uiso calc R H
O2 1 0.6318(5) 0.7304(4) 0.9236(3) 0.091(1) Uani d . O
C27 1 0.5663(8) 0.7144(7) 0.9994(5) 0.127(3) Uani d . C
H271 1 0.6215(8) 0.6878(7) 1.0441(5) 0.109(7) Uiso calc R H
H272 1 0.4781(8) 0.6572(7) 0.9644(5) 0.109(7) Uiso calc R H
H273 1 0.5541(8) 0.7870(7) 1.0419(5) 0.109(7) Uiso calc R H
Te2 1 0.25312(3) 0.74457(2) 0.20666(2) 0.0434(1) Uani d . Te
Br3 1 0.25494(6) 0.54530(5) 0.06625(5) 0.0700(2) Uani d . Br
Br4 1 0.25551(5) 0.95303(4) 0.35325(4) 0.0550(1) Uani d . Br
C31 1 0.1720(5) 0.7946(4) 0.0839(3) 0.046(1) Uani d . C
C32 1 0.0539(5) 0.7209(4) 0.0054(4) 0.057(1) Uani d . C
H32 1 0.0101(5) 0.6498(4) 0.0064(4) 0.062(4) Uiso calc R H
C33 1 0.0019(6) 0.7543(4) -0.0744(4) 0.064(1) Uani d . C
H33 1 -0.0788(6) 0.7061(4) -0.1261(4) 0.062(4) Uiso calc R H
C34 1 0.0677(6) 0.8575(5) -0.0784(4) 0.060(1) Uani d . C
C35 1 0.1864(5) 0.9304(4) -0.0017(4) 0.059(1) Uani d . C
H35 1 0.2315(5) 1.0002(4) -0.0045(4) 0.062(4) Uiso calc R H
C36 1 0.2384(5) 0.8984(4) 0.0804(4) 0.057(1) Uani d . C
H36 1 0.3182(5) 0.9473(4) 0.1329(4) 0.062(4) Uiso calc R H
O3 1 0.0064(4) 0.8799(3) -0.1619(3) 0.079(1) Uani d . O
C37 1 0.0606(7) 0.9908(5) -0.1660(4) 0.080(2) Uani d . C
H371 1 0.0078(7) 0.9942(5) -0.2284(4) 0.109(7) Uiso calc R H
H372 1 0.1547(7) 1.0008(5) -0.1681(4) 0.109(7) Uiso calc R H
H373 1 0.0558(7) 1.0517(5) -0.1041(4) 0.109(7) Uiso calc R H
C41 1 0.0621(4) 0.6646(4) 0.2234(4) 0.046(1) Uani d . C
C42 1 0.0415(5) 0.5601(4) 0.2339(4) 0.050(1) Uani d . C
H42 1 0.1109(5) 0.5237(4) 0.2326(4) 0.062(4) Uiso calc R H
C43 1 -0.0827(5) 0.5083(4) 0.2464(4) 0.058(1) Uani d . C
H43 1 -0.0962(5) 0.4369(4) 0.2534(4) 0.062(4) Uiso calc R H
C44 1 -0.1867(5) 0.5614(4) 0.2486(4) 0.054(1) Uani d . C
C45 1 -0.1646(5) 0.6673(4) 0.2385(4) 0.057(1) Uani d . C
H45 1 -0.2335(5) 0.7043(4) 0.2402(4) 0.062(4) Uiso calc R H
C46 1 -0.0407(5) 0.7185(4) 0.2260(4) 0.054(1) Uani d . C
H46 1 -0.0265(5) 0.7900(4) 0.2193(4) 0.062(4) Uiso calc R H
O4 1 -0.3044(4) 0.5036(3) 0.2604(3) 0.075(1) Uani d . O
C47 1 -0.4155(6) 0.5544(6) 0.2615(6) 0.096(2) Uani d . C
H471 1 -0.4921(6) 0.5046(6) 0.2704(6) 0.109(7) Uiso calc R H
H472 1 -0.4424(6) 0.5633(6) 0.1957(6) 0.109(7) Uiso calc R H
H473 1 -0.3867(6) 0.6295(6) 0.3191(6) 0.109(7) Uiso calc R H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006
Br Br 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -0.2901 2.
Te Te 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -0.5308 1.
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 Te1 C21 . 96.4(2) y
C11 Te1 Br1 . 90.40(10) y
C21 Te1 Br1 . 89.10(10) y
C11 Te1 Br2 . 90.00(10) y
C21 Te1 Br2 . 91.30(10) y
Br1 Te1 Br2 . 179.44(2) y
C16 C11 C12 . 120.3(4) ?
C16 C11 Te1 . 120.4(3) ?
C12 C11 Te1 . 119.2(3) ?
C13 C12 C11 . 119.4(4) ?
C12 C13 C14 . 120.4(5) ?
O1 C14 C13 . 115.4(4) ?
O1 C14 C15 . 124.2(4) ?
C13 C14 C15 . 120.4(4) ?
C14 C15 C16 . 119.0(4) ?
C11 C16 C15 . 120.4(5) ?
C14 O1 C17 . 118.0(4) ?
C22 C21 C26 . 120.4(4) ?
C22 C21 Te1 . 118.2(3) ?
C26 C21 Te1 . 121.3(4) ?
C23 C22 C21 . 120.3(5) ?
C22 C23 C24 . 119.2(5) ?
C25 C24 O2 . 125.6(5) ?
C25 C24 C23 . 121.1(5) ?
O2 C24 C23 . 113.3(5) ?
C24 C25 C26 . 119.9(5) ?
C21 C26 C25 . 119.1(5) ?
C24 O2 C27 . 117.6(5) ?
C41 Te2 C31 . 96.6(2) y
C41 Te2 Br3 . 91.10(10) y
C31 Te2 Br3 . 90.70(10) y
C41 Te2 Br4 . 89.70(10) y
C31 Te2 Br4 . 89.50(10) y
Br3 Te2 Br4 . 179.12(2) y
C36 C31 C32 . 120.1(4) ?
C36 C31 Te2 . 120.2(3) ?
C32 C31 Te2 . 119.6(3) ?
C33 C32 C31 . 119.2(4) ?
C34 C33 C32 . 120.9(5) ?
O3 C34 C33 . 115.2(5) ?
O3 C34 C35 . 124.6(5) ?
C33 C34 C35 . 120.3(5) ?
C34 C35 C36 . 119.2(4) ?
C31 C36 C35 . 120.2(4) ?
C34 O3 C37 . 118.6(4) ?
C42 C41 C46 . 119.7(4) ?
C42 C41 Te2 . 119.8(3) ?
C46 C41 Te2 . 120.4(3) ?
C41 C42 C43 . 120.0(5) ?
C44 C43 C42 . 120.7(5) ?
O4 C44 C45 . 124.8(5) ?
O4 C44 C43 . 116.3(5) ?
C45 C44 C43 . 118.8(5) ?
C44 C45 C46 . 120.2(5) ?
C41 C46 C45 . 120.5(5) ?
C44 O4 C47 . 118.2(4) ?
C11 Te1 Br4 . 84.80(10) y
C11 Te1 Br4 2_676 171.10(10) y
C21 Te1 Br4 . 173.50(10) y
C21 Te1 Br4 2_676 79.90(10) y
Br1 Te1 Br4 . 84.44(2) y
Br1 Te1 Br4 2_676 97.57(2) y
Br2 Te1 Br4 . 95.14(2) y
Br2 Te1 Br4 2_676 82.14(2) y
Br4 Te1 Br4 2_676 99.90(2) y
C31 Te2 Br1 . 173.50(10) y
C31 Te2 Br2 2_676 100.60(10) y
C41 Te2 Br1 . 83.10(10) y
C41 Te2 Br2 2_676 159.70(10) y
Br3 Te2 Br1 . 95.81(2) y
Br3 Te2 Br2 2_676 99.36(2) y
Br4 Te2 Br1 . 83.98(2) y
Br4 Te2 Br2 2_676 79.76(2) y
Br1 Te2 Br2 2_676 78.63(2) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Te1 C11 2.110(4) y
Te1 C21 2.114(4) y
Te1 Br1 2.6720(10) y
Te1 Br2 2.6770(10) y
C11 C16 1.367(6) ?
C11 C12 1.392(6) ?
C12 C13 1.373(6) ?
C13 C14 1.379(6) ?
C14 O1 1.358(5) ?
C14 C15 1.383(6) ?
C15 C16 1.391(6) ?
O1 C17 1.435(6) ?
C21 C22 1.370(6) ?
C21 C26 1.384(6) ?
C22 C23 1.366(6) ?
C23 C24 1.390(7) ?
C24 C25 1.351(8) ?
C24 O2 1.373(6) ?
C25 C26 1.387(7) ?
O2 C27 1.398(7) ?
Te2 C41 2.114(4) y
Te2 C31 2.116(4) y
Te2 Br3 2.6290(10) y
Te2 Br4 2.7330(10) y
C31 C36 1.375(6) ?
C31 C32 1.385(6) ?
C32 C33 1.379(6) ?
C33 C34 1.371(7) ?
C34 O3 1.368(6) ?
C34 C35 1.376(7) ?
C35 C36 1.395(6) ?
O3 C37 1.429(6) ?
C41 C42 1.362(6) ?
C41 C46 1.376(6) ?
C42 C43 1.383(6) ?
C43 C44 1.381(7) ?
C44 O4 1.351(5) ?
C44 C45 1.377(7) ?
C45 C46 1.378(6) ?
O4 C47 1.428(7) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Te1 Br4 3.6520(10) 2_676 y
Te1 Br4 3.5560(10) . y
Te2 Br2 3.7410(10) 2_676 y
Te2 Br1 3.5350(10) . y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 15092986
2 PubChem 139054241
