#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011796.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_2011796 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 319 _journal_page_last 320 _publ_section_title ; 5-Benzyl-5-phenyl[1,3]dithiolo[4,5-d][1,3]dithiole-2-thione ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Kaynak, F. Bet\"ul ' '\"Ozbey, S\"uheyla ' '\"Ozt\"urk, Turan ' 'Erta\,s, Erdal' _chemical_formula_moiety 'C17 H12 S5 ' _chemical_formula_sum 'C17 H12 S5' _[local]_cod_chemical_formula_sum_orig 'C17 H12 S5 ' _chemical_formula_weight 376.62 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-y+1/2,z+1/2 _cell_length_a 14.178(3) _cell_length_b 6.3433(6) _cell_length_c 19.227(3) _cell_angle_alpha 90.0 _cell_angle_beta 101.538(15) _cell_angle_gamma 90.0 _cell_volume 1694.2(5) _cell_formula_units_Z 4 _cell_measurement_temperature 295 _exptl_crystal_density_diffrn 1.48 ##; ##w = 1/[\s^2^(F)+(0.02*F)^2^+0.85] ##except w = 0 if F^2^ < cutoff.\s^2^F , cutoff=3.0 ##; loop_ _atom_site_label _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_calc_attached_atom _atom_site_type_symbol S1 1.16911(7) .0945(2) .28259(6) .0696(3) Ueq . . S S2 1.05511(6) .4116(2) .34326(5) .0591(3) Ueq . . S S3 1.01321(7) -.0315(2) .35718(5) .0546(3) Ueq . . S S4 .89753(6) .5290(2) .42748(5) .0554(3) Ueq . . S S5 .86214(7) .0779(2) .44768(5) .0507(2) Ueq . . S C1 1.0850(3) .1548(6) .3267(2) .0524(12) Ueq . . C C2 .9655(2) .3491(6) .3893(2) .0501(12) Ueq . . C C3 .9476(2) .1447(6) .3973(2) .0466(12) Ueq . . C C4 .7999(2) .3334(5) .4295(2) .0439(12) Ueq . . C C5 .7501(2) .3995(6) .4887(2) .0453(12) Ueq . . C C6 .7063(3) .5979(6) .4836(2) .0597(12) Ueq . . C C7 .6594(3) .6665(7) .5354(2) .0717(12) Ueq . . C C8 .6547(3) .5418(8) .5932(2) .0717(14) Ueq . . C C9 .6972(3) .3465(7) .5987(2) .0637(14) Ueq . . C C10 .7450(3) .2756(6) .5466(2) .0522(12) Ueq . . C C11 .7333(3) .3270(6) .3561(2) .0469(12) Ueq . . C C12 .6605(2) .1524(6) .3457(2) .0474(12) Ueq . . C C13 .5816(3) .1515(7) .3786(2) .0600(12) Ueq . . C C14 .5161(3) -.0122(8) .3673(2) .0740(16) Ueq . . C C15 .5256(3) -.1749(8) .3217(2) .0735(16) Ueq . . C C16 .6031(3) -.1745(7) .2884(2) .0659(14) Ueq . . C C17 .6701(3) -.0145(7) .3004(2) .0565(12) Ueq . . C H6 .710 .685 .444 .0759 Uiso . . H H7 .629 .801 .531 .0899 Uiso . . H H8 .622 .589 .629 .0886 Uiso . . H H9 .694 .261 .639 .0810 Uiso . . H H10 .774 .140 .551 .0671 Uiso . . H H13 .573 .265 .409 .0721 Uiso . . H H14 .464 -.011 .391 .0899 Uiso . . H H15 .479 -.285 .313 .0924 Uiso . . H H16 .611 -.285 .257 .0797 Uiso . . H H17 .724 -.019 .278 .0696 Uiso . . H H111 .770 .312 .323 .0506 Uiso . . H H112 .699 .464 .353 .0481 Uiso . . H 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 _atom_site_aniso_type_symbol S1 .0633(5) .0767(7) .0753(5) .0069(5) .0292(4) -.0130(5) S S2 .0512(4) .0520(5) .0785(5) -.0040(4) .0236(4) -.0114(4) S S3 .0622(5) .0476(5) .0564(5) .0120(4) .0178(4) -.0010(4) S S4 .0495(4) .0440(5) .0762(5) -.0020(4) .0211(4) -.0124(4) S S5 .0573(4) .0456(4) .0507(4) .0125(4) .0143(3) .0078(4) S C1 .049(2) .059(2) .048(2) .006(2) .0070(10) -.007(2) C C2 .044(2) .048(2) .059(2) -.001(2) .0120(10) -.009(2) C C3 .049(2) .044(2) .047(2) .006(2) .0100(10) .000(2) C C4 .048(2) .039(2) .045(2) .0040(10) .0100(10) .0020(10) C C5 .045(2) .047(2) .043(2) -.001(2) .0070(10) -.001(2) C C6 .073(2) .053(2) .058(2) .010(2) .025(2) .000(2) C C7 .084(2) .061(2) .077(2) .014(2) .033(2) -.005(2) C C8 .074(2) .083(3) .066(2) .005(2) .033(2) -.012(2) C C9 .062(2) .078(3) .055(2) .001(2) .021(2) .007(2) C C10 .046(2) .056(2) .055(2) .001(2) .0110(10) .003(2) C C11 .050(2) .047(2) .044(2) .006(2) .0100(10) .0040(10) C C12 .047(2) .050(2) .042(2) .006(2) .0010(10) .002(2) C C13 .049(2) .066(2) .064(2) -.002(2) .009(2) -.011(2) C C14 .054(2) .088(3) .081(3) -.012(2) .016(2) -.009(3) C C15 .067(2) .066(3) .080(3) -.014(2) -.003(2) -.002(2) C C16 .078(3) .056(2) .056(2) .004(2) -.005(2) -.006(2) C C17 .060(2) .060(2) .047(2) .006(2) .005(2) -.004(2) C 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 S1 C1 . . 1.640(4) yes S2 C1 . . 1.729(4) yes S2 C2 . . 1.733(4) yes S3 C1 . . 1.736(4) yes S3 C3 . . 1.731(4) yes S4 C2 . . 1.747(4) yes S4 C4 . . 1.865(4) yes S5 C3 . . 1.748(4) yes S5 C4 . . 1.845(3) yes C2 C3 . . 1.336(5) yes C4 C5 . . 1.513(5) yes C4 C11 . . 1.533(4) yes C5 C6 . . 1.398(5) no C5 C10 . . 1.376(5) no C6 C7 . . 1.373(6) no C6 H6 . . .95 no C7 C8 . . 1.376(6) no C7 H7 . . .95 no C8 C9 . . 1.373(7) no C8 H8 . . .95 no C9 C10 . . 1.392(6) no C9 H9 . . .95 no C10 H10 . . .95 no C11 C12 . . 1.500(5) yes C11 H111 . . .91 no C11 H112 . . 1.00 no C12 C13 . . 1.390(6) no C12 C17 . . 1.395(5) no C13 C14 . . 1.381(6) no C13 H13 . . .95 no C14 C15 . . 1.378(7) no C14 H14 . . .95 no C15 C16 . . 1.378(7) no C15 H15 . . .95 no C16 C17 . . 1.377(6) no C16 H16 . . .95 no C17 H17 . . .95 no