#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003383.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_2003383 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 639 _journal_page_last 641 _publ_section_title ; Dibromobis(4-methoxyphenyl)tellurium(IV) ; _chemical_formula_sum 'C14 H14 Br2 O2 Te' _chemical_formula_structural 'Te Br2 ((C H3 O) C6 H5)2' _chemical_formula_weight 501.67 loop_ _symmetry_equiv_pos_as_xyz '+x,+y,+z' '-x,-y,-z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 10.319(1) _cell_length_b 12.716(1) _cell_length_c 13.9132(7) _cell_angle_alpha 109.841(5) _cell_angle_beta 100.207(6) _cell_angle_gamma 101.960(8) _cell_volume 1618.1(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 2.059 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 11.39 _cell_measurement_theta_max 13.88 _exptl_absorpt_coefficient_mu 6.77 _cell_measurement_temperature 293(2) _exptl_crystal_description prism _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.11 _exptl_crystal_colour 'bright yellow' _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type 'empirical (North, Philips & Mathews, 1968)' _exptl_absorpt_correction_T_min .4442 _exptl_absorpt_correction_T_max .9998 _diffrn_reflns_number 5675 _reflns_number_total 5675 _reflns_number_observed 3672 _reflns_observed_criterion >2\s(I) _diffrn_reflns_theta_max 24.97 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 3 _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0311 _refine_ls_wR_factor_obs 0.0776 _refine_ls_wR_factor_all 0.0800 _refine_ls_goodness_of_fit_obs 1.229 _refine_ls_goodness_of_fit_all 1.002 _refine_ls_number_reflns 5675 _refine_ls_number_parameters 345 _refine_ls_hydrogen_treatment refU _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_shift/esd_max -0.188 _refine_diff_density_max 0.343 _refine_diff_density_min -1.069 _refine_ls_extinction_method none 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. ; PC-ORTEP (Schmid & Brueggemann, 1990a) PC-PLUTO (Schmid & Brueggemann, 1990b) ; 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 Te1 1 0.37999(3) 0.89048(2) 0.57682(2) 0.0426(1) Br1 1 0.38623(6) 0.69102(5) 0.43208(4) 0.0612(2) Br2 1 0.37469(6) 1.09145(5) 0.72072(5) 0.0756(2) C11 1 0.1702(4) 0.8169(4) 0.5603(3) 0.044(1) C12 1 0.0763(5) 0.8767(4) 0.5414(4) 0.051(1) H12 1 0.1058(5) 0.9483(4) 0.5362(4) 0.062(4) C13 1 -0.0603(5) 0.8289(4) 0.5303(4) 0.057(1) H13 1 -0.1237(5) 0.8679(4) 0.5167(4) 0.062(4) C14 1 -0.1041(5) 0.7234(4) 0.5394(4) 0.053(1) C15 1 -0.0113(5) 0.6635(4) 0.5580(4) 0.053(1) H15 1 -0.0407(5) 0.5922(4) 0.5636(4) 0.062(4) C16 1 0.1269(5) 0.7117(4) 0.5682(4) 0.054(1) H16 1 0.1903(5) 0.6721(4) 0.5804(4) 0.062(4) O1 1 -0.2407(3) 0.6858(3) 0.5296(3) 0.074(1) C17 1 -0.2940(6) 0.5732(5) 0.5314(6) 0.097(2) H171 1 -0.3912(6) 0.5575(5) 0.5239(6) 0.109(7) H172 1 -0.2492(6) 0.5721(5) 0.5976(6) 0.109(7) H173 1 -0.2773(6) 0.5145(5) 0.4740(6) 0.109(7) C21 1 0.4586(4) 0.8368(4) 0.6975(3) 0.043(1) C22 1 0.5757(5) 0.8022(4) 0.6955(4) 0.053(1) H22 1 0.6176(5) 0.8020(4) 0.6415(4) 0.062(4) C23 1 0.6312(5) 0.7681(5) 0.7725(4) 0.064(1) H23 1 0.7109(5) 0.7449(5) 0.7715(4) 0.062(4) C24 1 0.5671(6) 0.7685(5) 0.8525(4) 0.064(1) C25 1 0.4524(6) 0.8034(5) 0.8558(4) 0.067(1) H25 1 0.4107(6) 0.8032(5) 0.9098(4) 0.062(4) C26 1 0.3969(5) 0.8398(5) 0.7785(4) 0.060(1) H26 1 0.3192(5) 0.8657(5) 0.7812(4) 0.062(4) O2 1 0.6318(5) 0.7304(4) 0.9236(3) 0.091(1) C27 1 0.5663(8) 0.7144(7) 0.9994(5) 0.127(3) H271 1 0.6215(8) 0.6878(7) 1.0441(5) 0.109(7) H272 1 0.4781(8) 0.6572(7) 0.9644(5) 0.109(7) H273 1 0.5541(8) 0.7870(7) 1.0419(5) 0.109(7) Te2 1 0.25312(3) 0.74457(2) 0.20666(2) 0.0434(1) Br3 1 0.25494(6) 0.54530(5) 0.06625(5) 0.0700(2) Br4 1 0.25551(5) 0.95303(4) 0.35325(4) 0.0550(1) C31 1 0.1720(5) 0.7946(4) 0.0839(3) 0.046(1) C32 1 0.0539(5) 0.7209(4) 0.0054(4) 0.057(1) H32 1 0.0101(5) 0.6498(4) 0.0064(4) 0.062(4) C33 1 0.0019(6) 0.7543(4) -0.0744(4) 0.064(1) H33 1 -0.0788(6) 0.7061(4) -0.1261(4) 0.062(4) C34 1 0.0677(6) 0.8575(5) -0.0784(4) 0.060(1) C35 1 0.1864(5) 0.9304(4) -0.0017(4) 0.059(1) H35 1 0.2315(5) 1.0002(4) -0.0045(4) 0.062(4) C36 1 0.2384(5) 0.8984(4) 0.0804(4) 0.057(1) H36 1 0.3182(5) 0.9473(4) 0.1329(4) 0.062(4) O3 1 0.0064(4) 0.8799(3) -0.1619(3) 0.079(1) C37 1 0.0606(7) 0.9908(5) -0.1660(4) 0.080(2) H371 1 0.0078(7) 0.9942(5) -0.2284(4) 0.109(7) H372 1 0.1547(7) 1.0008(5) -0.1681(4) 0.109(7) H373 1 0.0558(7) 1.0517(5) -0.1041(4) 0.109(7) C41 1 0.0621(4) 0.6646(4) 0.2234(4) 0.046(1) C42 1 0.0415(5) 0.5601(4) 0.2339(4) 0.050(1) H42 1 0.1109(5) 0.5237(4) 0.2326(4) 0.062(4) C43 1 -0.0827(5) 0.5083(4) 0.2464(4) 0.058(1) H43 1 -0.0962(5) 0.4369(4) 0.2534(4) 0.062(4) C44 1 -0.1867(5) 0.5614(4) 0.2486(4) 0.054(1) C45 1 -0.1646(5) 0.6673(4) 0.2385(4) 0.057(1) H45 1 -0.2335(5) 0.7043(4) 0.2402(4) 0.062(4) C46 1 -0.0407(5) 0.7185(4) 0.2260(4) 0.054(1) H46 1 -0.0265(5) 0.7900(4) 0.2193(4) 0.062(4) O4 1 -0.3044(4) 0.5036(3) 0.2604(3) 0.075(1) C47 1 -0.4155(6) 0.5544(6) 0.2615(6) 0.096(2) H471 1 -0.4921(6) 0.5046(6) 0.2704(6) 0.109(7) H472 1 -0.4424(6) 0.5633(6) 0.1957(6) 0.109(7) H473 1 -0.3867(6) 0.6295(6) 0.3191(6) 0.109(7) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Te1 0.0374(2) 0.01304(13) 0.01359(14) 0.0442(2) 0.02094(15) 0.0497(2) Br1 0.0649(4) 0.0314(3) 0.0199(3) 0.0680(4) 0.0230(3) 0.0569(3) Br2 0.0662(4) 0.0141(3) 0.0270(3) 0.0501(3) 0.0124(3) 0.0975(5) C11 0.036(2) 0.014(2) 0.014(2) 0.045(3) 0.020(2) 0.054(3) C12 0.048(3) 0.017(2) 0.022(2) 0.044(3) 0.031(3) 0.073(3) C13 0.044(3) 0.025(2) 0.026(3) 0.053(3) 0.035(3) 0.090(4) C14 0.044(3) 0.016(2) 0.018(2) 0.053(3) 0.022(2) 0.063(3) C15 0.046(3) 0.015(2) 0.022(2) 0.041(3) 0.027(3) 0.079(3) C16 0.051(3) 0.021(2) 0.014(2) 0.046(3) 0.026(3) 0.071(3) O1 0.043(2) 0.016(2) 0.031(2) 0.057(2) 0.037(2) 0.127(3) C17 0.048(4) 0.011(3) 0.040(4) 0.080(5) 0.060(5) 0.172(7) C21 0.038(2) 0.008(2) 0.007(2) 0.043(3) 0.017(2) 0.044(3) C22 0.051(3) 0.017(2) 0.015(2) 0.054(3) 0.025(2) 0.057(3) C23 0.053(3) 0.020(3) 0.013(3) 0.069(4) 0.039(3) 0.078(4) C24 0.071(4) 0.017(3) 0.003(3) 0.066(4) 0.029(3) 0.052(3) C25 0.070(4) 0.020(3) 0.018(3) 0.086(4) 0.029(3) 0.047(3) C26 0.058(3) 0.027(3) 0.023(3) 0.072(4) 0.028(3) 0.059(3) O2 0.107(3) 0.043(3) 0.016(2) 0.108(3) 0.056(3) 0.075(3) C27 0.192(9) 0.079(7) 0.038(5) 0.159(8) 0.075(5) 0.071(5) Te2 0.0370(2) 0.00831(14) 0.00802(14) 0.0430(2) 0.01853(15) 0.0480(2) Br3 0.0651(4) 0.0215(3) 0.0256(3) 0.0573(3) 0.0164(3) 0.0828(4) Br4 0.0585(3) 0.0115(2) 0.0135(2) 0.0494(3) 0.0207(2) 0.0548(3) C31 0.043(3) 0.016(2) 0.010(2) 0.052(3) 0.022(2) 0.046(3) C32 0.056(3) 0.005(2) 0.000(2) 0.041(3) 0.017(2) 0.061(3) C33 0.061(3) 0.011(3) -0.004(3) 0.049(3) 0.015(3) 0.064(3) C34 0.078(4) 0.035(3) 0.017(3) 0.063(3) 0.020(3) 0.045(3) C35 0.065(3) 0.007(3) 0.014(3) 0.056(3) 0.030(3) 0.056(3) C36 0.055(3) 0.002(3) 0.009(2) 0.060(3) 0.025(3) 0.049(3) O3 0.093(3) 0.030(2) 0.002(2) 0.085(3) 0.034(2) 0.059(2) C37 0.100(5) 0.044(4) 0.035(4) 0.095(5) 0.052(4) 0.073(4) C41 0.039(3) 0.010(2) 0.010(2) 0.049(3) 0.022(2) 0.050(3) C42 0.048(3) 0.019(2) 0.019(2) 0.046(3) 0.024(2) 0.064(3) C43 0.056(3) 0.012(2) 0.020(3) 0.048(3) 0.030(3) 0.074(3) C44 0.044(3) 0.006(2) 0.019(2) 0.052(3) 0.008(2) 0.055(3) C45 0.040(3) 0.019(2) 0.014(2) 0.059(3) 0.024(3) 0.073(3) C46 0.048(3) 0.013(2) 0.016(2) 0.041(3) 0.022(2) 0.073(3) O4 0.057(2) 0.012(2) 0.042(2) 0.064(2) 0.027(2) 0.106(3) C47 0.052(4) 0.020(4) 0.039(4) 0.100(5) 0.035(5) 0.132(6)