#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000559.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_2000559 loop_ _publ_author_name 'Zukerman-Schpector, J.' 'Castellano, E. E.' 'Comasseto, J. V.' 'Stefani, H. A.' _publ_section_title ; Structure of 1,1-dibromo-2-phenylseleno-3-p-tolylcyclopropane ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1876 _journal_page_last 1878 _journal_paper_doi 10.1107/S0108270192002427 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C16 H14 Br2 Se' _chemical_formula_weight 445.07 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 94.16(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 12.7550(10) _cell_length_b 11.221(2) _cell_length_c 21.770(2) _cell_volume 3107.6(7) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 7.472 _exptl_crystal_density_diffrn 1.903 _exptl_crystal_F_000 1712 _cod_data_source_file li0102.cif _cod_data_source_block li0102a _cod_original_cell_volume 3107.0(10) _cod_original_formula_sum 'C16 H14 Br2 Se1' _cod_database_code 2000559 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Se(1) .48100(10) .2083(2) .15430(10) Br(1) .4200(2) .1555(2) .30730(10) Br(2) .18430(10) .2166(2) .26300(10) C(1) .3560(10) .2720(10) .1877(7) C(2) .3300(10) .2470(10) .2526(7) C(3) .3580(10) .3710(10) .2347(6) C(4) .4590(10) .4330(10) .2594(8) C(5) .4740(10) .457(2) .3223(8) C(6) .5600(10) .524(2) .3441(7) C(7) .6360(10) .5610(10) .3053(8) C(8) .6210(10) .535(2) .2456(7) C(9) .5330(10) .473(2) .2207(7) C(10) .7300(10) .630(2) .3326(9) C(11) .4070(10) .094(2) .1017(8) C(12) .3510(10) .003(2) .1261(8) C(13) .2980(10) -.081(2) .0900(10) C(14) .3040(10) -.072(2) .0264(9) C(15) .3540(10) .024(2) .0012(8) C(16) .4080(10) .103(2) .0377(8) Se(1') .89400(10) .4734(2) .09780(10) Br(1') .6334(2) .3950(2) .05380(10) Br(2') .6826(2) .4619(2) -.08260(10) C(1') .8240(10) .531(2) .0213(7) C(2') .7110(10) .4970(10) .0041(6) C(3') .7350(10) .620(2) .0205(7) C(4') .7020(10) .6810(10) .0795(8) C(5') .7740(10) .731(2) .1201(8) C(6') .7410(10) .793(2) .1713(7) C(7') .6350(10) .8030(10) .1787(7) C(8') .5610(10) .757(2) .1361(8) C(9') .5930(10) .693(2) .0858(7) C(10') .5960(10) .872(2) .2334(8) C(11') .9650(10) .341(2) .0643(7) C(12') 1.0540(10) .291(2) .0972(8) C(13') 1.1050(10) .193(2) .0780(10) C(14') 1.0750(10) .150(2) .0193(9) C(15') .9890(10) .197(2) -.0141(7) C(16') .9340(10) .292(2) .0080(7) H(C1) .3154 .2540 .1422 H(C3) .3237 .4584 .2353 H(C5) .4154 .4310 .3534 H(C6) .5720 .5439 .3941 H(C8) .6789 .5635 .2124 H(C9) .5232 .4506 .1717 H(C10) .7842 .6546 .2982 H'(C10) .7068 .7142 .3547 H"(C10) .7752 .5792 .3687 H(C12) .3522 -.0011 .1776 H(C13) .2563 -.1517 .1122 H(C14) .2578 -.1403 -.0013 H(C15) .3550 .0217 -.0494 H(C16) .4509 .1723 .0160 H(C1') .9017 .5353 -.0005 H(C3') .7169 .7071 .0006 H(C5') .8564 .7223 .1139 H(C6') .7995 .8311 .2047 H(C8') .4774 .7639 .1446 H(C9') .5343 .6551 .0539 H(C10') .5101 .8723 .2312 H'(C10') .6255 .8354 .2769 H"(C10') .6210 .9664 .2320 H(C12') 1.0797 .3309 .1429 H(C13') 1.1703 .1545 .1038 H(C14') 1.1102 .0669 .0030 H(C15') .9594 .1559 -.0587 H(C16') .8687 .3324 -.0196 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Se(1) C(1) 1.940(10) Se(1) C(11) 1.92(2) Br(1) C(2) 1.90(2) Br(2) C(2) 1.920(10) C(1) C(2) 1.50(2) C(1) C(3) 1.51(2) C(2) C(3) 1.50(2) C(3) C(4) 1.53(2) C(4) C(5) 1.40(2) C(4) C(9) 1.38(2) C(5) C(6) 1.38(2) C(6) C(7) 1.39(2) C(7) C(8) 1.33(2) C(7) C(10) 1.51(2) C(8) C(9) 1.40(2) C(11) C(12) 1.37(3) C(11) C(16) 1.40(2) C(12) C(13) 1.37(3) C(13) C(14) 1.40(3) C(14) C(15) 1.39(3) C(15) C(16) 1.35(3) Se(1') C(1') 1.94(2) Se(1') C(11') 1.91(2) Br(1') C(2') 1.900(10) Br(2') C(2') 1.940(10) C(1') C(2') 1.51(2) C(1') C(3') 1.51(2) C(2') C(3') 1.45(2) C(3') C(4') 1.54(2) C(4') C(5') 1.35(2) C(4') C(9') 1.41(2) C(5') C(6') 1.40(2) C(6') C(7') 1.38(2) C(7') C(8') 1.37(2) C(7') C(10') 1.53(2) C(8') C(9') 1.40(2) C(11') C(12') 1.41(2) C(11') C(16') 1.37(2) C(12') C(13') 1.36(3) C(13') C(14') 1.39(3) C(14') C(15') 1.38(2) C(15') C(16') 1.38(2) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139053398