#------------------------------------------------------------------------------ #$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $ #$Revision: 201957 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/21/2012171.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_2012171 loop_ _publ_author_name 'Boudjada, Ali' 'Hernandez, Olivier' 'Meinnel, Jean' 'Mani, Mohammed' 'Paulus, Werner' _publ_section_title ; 1,3,5-Triiodo-2,4,6-trimethylbenzene at 293K ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1106 _journal_page_last 1108 _journal_paper_doi 10.1107/S0108270101010113 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C9 H9 I3' _chemical_formula_sum 'C9 H9 I3' _chemical_formula_weight 497.88 _chemical_name_common TIM _chemical_name_systematic ; 1,3,5-triiodo-2,4,6-trimethylbenzene ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 60.1766(6) _cell_angle_beta 66.7586(7) _cell_angle_gamma 85.3542(7) _cell_formula_units_Z 2 _cell_length_a 8.04860(10) _cell_length_b 9.61050(10) _cell_length_c 9.62040(10) _cell_measurement_reflns_used 6527 _cell_measurement_temperature 293.0(10) _cell_measurement_theta_max 40.25 _cell_measurement_theta_min 1.00 _cell_volume 586.973(13) _computing_cell_refinement 'SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 1999)' _computing_data_reduction 'DENZO (Otwinowski & Minor, 1997) and SCALEPACK' _computing_molecular_graphics 'CAMERON (Watkin, Prout & Pearce, 1999)' _computing_publication_material CRYSTALS _computing_structure_refinement 'CRYSTALS (Watkin, Prout, Carruthers & Betteridge, 1999)' _computing_structure_solution 'SIR97 (Altomare et al., 1997)' _diffrn_ambient_temperature 293.0(10) _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method CCD _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .069 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 31221 _diffrn_reflns_theta_max 40.25 _diffrn_reflns_theta_min 1.00 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 7.94 _exptl_absorpt_correction_T_max .577 _exptl_absorpt_correction_T_min .365 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'from symmetry-related measurements (SORTAV; Blessing, 1995)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.818 _exptl_crystal_density_meas ? _exptl_crystal_description prism _exptl_crystal_F_000 444 _exptl_crystal_size_max .26 _exptl_crystal_size_mid .18 _exptl_crystal_size_min .16 _refine_diff_density_max 1.29 _refine_diff_density_min -1.26 _refine_ls_extinction_coef 77(3) _refine_ls_extinction_method 'Eq. 22 (Larson, 1970)' _refine_ls_goodness_of_fit_ref 1.118 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 140 _refine_ls_number_reflns 3123 _refine_ls_number_restraints 30 _refine_ls_R_factor_gt .030 _refine_ls_shift/su_max .004 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Chebychev polynomial with 5 parameters (Carruthers & Watkin, 1979) 3.59 -1.92 4.50 -0.767 1.48 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .030 _reflns_number_gt 3123 _reflns_number_total 6822 _reflns_threshold_expression I>3\s(I) _cod_data_source_file av1075.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 586.97(2) _cod_database_code 2012171 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _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_occupancy I1 .26077(4) .35185(3) -.26929(4) .0449 Uani 1.0000 I3 .28459(5) -.33385(3) -.13297(4) .0516 Uani 1.0000 I5 .20360(4) -.19753(3) .43862(3) .0466 Uani 1.0000 C1 .2546(5) .1027(4) -.0981(4) .0322 Uani 1.0000 C2 .2657(5) -.0030(4) -.1615(4) .0322 Uani 1.0000 C3 .2641(5) -.1665(4) -.0461(5) .0323 Uani 1.0000 C4 .2488(5) -.2269(4) .1248(4) .0329 Uani 1.0000 C5 .2352(5) -.1141(4) .1793(4) .0314 Uani 1.0000 C6 .2380(5) .0530(4) .0712(4) .0333 Uani 1.0000 C21 .2780(7) .0569(5) -.3433(5) .0455 Uani 1.0000 C41 .2470(7) -.4052(5) .2455(6) .0494 Uani 1.0000 C61 .2283(7) .1702(5) .1328(6) .0487 Uani 1.0000 H211 .365(7) .167(5) -.431(3) .13(2) Uiso 1.0000 H212 .149(4) .073(7) -.344(3) .13(2) Uiso 1.0000 H213 .331(8) -.028(4) -.381(4) .13(2) Uiso 1.0000 H411 .132(6) -.473(2) .272(8) .16(2) Uiso 1.0000 H412 .240(10) -.423(2) .363(5) .16(2) Uiso 1.0000 H413 .365(6) -.443(3) .185(5) .16(2) Uiso 1.0000 H611 .210(10) .107(3) .263(5) .16(2) Uiso 1.0000 H612 .117(6) .232(6) .123(9) .16(2) Uiso 1.0000 H613 .348(5) .252(6) .056(6) .16(2) Uiso 1.0000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I1 .0635(2) .02520(10) .03840(10) .00520(10) -.02240(10) -.00977(9) I3 .0841(2) .03870(10) .0516(2) .01620(10) -.0361(2) -.03130(10) I5 .0690(2) .04430(10) .03110(10) .01260(10) -.02590(10) -.01880(10) C1 .037(2) .0280(10) .0290(10) .0040(10) -.0170(10) -.0120(10) C2 .037(2) .0300(10) .0280(10) .0030(10) -.0130(10) -.0140(10) C3 .041(2) .0270(10) .0330(10) .0050(10) -.0170(10) -.0180(10) C4 .041(2) .0270(10) .0320(10) .0050(10) -.0180(10) -.0130(10) C5 .038(2) .0270(10) .0270(10) .0050(10) -.0150(10) -.0120(10) C6 .035(2) .0330(10) .0330(10) .0030(10) -.0120(10) -.0190(10) C21 .069(3) .041(2) .031(2) .009(2) -.027(2) -.0170(10) C41 .077(3) .0290(10) .043(2) .010(2) -.031(2) -.0140(10) C61 .075(3) .037(2) .043(2) .011(2) -.025(2) -.026(2) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C ' .0020 .0020 International_Tables_Vol_IV_Table_2.2B 'H ' .0000 .0000 International_Tables_Vol_IV_Table_2.2B 'I ' -.7260 1.8120 International_Tables_Vol_IV_Table_2.2B loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag I1 C1 C2 117.6(2) yes I1 C1 C6 118.4(2) yes C2 C1 C6 124.1(3) yes C1 C2 C3 116.2(3) yes C1 C2 C21 121.7(3) yes C3 C2 C21 122.2(3) yes I3 C3 C2 118.6(2) yes I3 C3 C4 117.7(2) yes C2 C3 C4 123.7(3) yes C3 C4 C5 116.6(3) yes C3 C4 C41 121.9(3) yes C5 C4 C41 121.5(3) yes I5 C5 C4 118.8(2) yes I5 C5 C6 117.7(2) yes C4 C5 C6 123.5(3) yes C1 C6 C5 115.9(3) yes C1 C6 C61 122.3(3) yes C5 C6 C61 121.8(3) yes C2 C21 H211 109.5(8) no C2 C21 H212 109.9(8) no C2 C21 H213 109.4(8) no H211 C21 H212 109.5(9) no H211 C21 H213 109.2(9) no H212 C21 H213 109.3(9) no C4 C41 H411 109.7(8) no C4 C41 H412 109.5(8) no C4 C41 H413 109.4(8) no H411 C41 H412 109.5(9) no H411 C41 H413 109.4(9) no H412 C41 H413 109.4(9) no C6 C61 H611 109.5(8) no C6 C61 H612 109.4(8) no C6 C61 H613 109.5(8) no H611 C61 H612 109.4(9) no H611 C61 H613 109.4(9) no H612 C61 H613 109.6(9) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag I1 C1 . . 2.117(3) yes I3 C3 . . 2.120(3) yes I5 C5 . . 2.115(3) yes C1 C2 . . 1.404(5) yes C1 C6 . . 1.402(5) yes C2 C3 . . 1.400(5) yes C3 C4 . . 1.400(5) yes C4 C5 . . 1.401(5) yes C5 C6 . . 1.410(5) yes C2 C21 . . 1.507(5) yes C4 C41 . . 1.515(5) yes C6 C61 . . 1.496(5) yes I1 C21 . . 3.229(4) yes I1 C61 . . 3.262(4) yes I3 C21 . . 3.270(4) yes I3 C41 . . 3.240(4) yes I5 C41 . . 3.259(4) yes I5 C61 . . 3.240(4) yes C21 H211 . . 1.04(3) no C21 H212 . . 1.04(3) no C21 H213 . . 1.05(3) no C41 H411 . . 1.04(3) no C41 H412 . . 1.05(3) no C41 H413 . . 1.05(3) no C61 H611 . . 1.04(3) no C61 H612 . . 1.04(3) no C61 H613 . . 1.04(3) no 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 I1 I3 3.8875(4) 1_565 no I1 I5 3.9314(4) 1_564 no I3 I5 3.9673(4) 1_554 no I1 I1 4.2843(6) 2_664 no I1 I5 4.3890(4) 2_655 no I1 I3 4.5083(5) 2_555 no I3 I3 4.7670(7) 2_545 no I1 C41 4.007(5) 2_555 no I5 C21 4.091(5) 2_655 no I3 C61 4.095(4) 1_545 no I1 C41 4.096(4) 1_564 no I5 C21 4.132(4) 1_556 no I1 C41 4.144(5) 2_655 no I5 C21 4.292(5) 2_555 no I3 C61 4.296(5) 2_555 no I5 C61 4.332(4) 2_556 no I3 C61 4.342(5) 2_655 no I5 C41 4.355(5) 2_546 no I3 C21 4.364(4) 2_654 no I3 C41 4.429(5) 2_645 no C21 C61 4.000(7) 2_555 no C21 C21 4.147(9) 2_654 no C41 C61 4.174(7) 2_655 no C41 C41 4.480(10) 2_546 no C41 C61 4.740(6) 1_545 no C21 C41 4.761(5) 1_564 no C21 C61 4.776(6) 1_554 no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 551627