data_2011833 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 252 _journal_page_last 253 _publ_section_title ; [5,10,15,20-Tetrakis(2-thienyl)porphyrinato]zinc(II) ; loop_ _publ_author_name 'Purushothaman, Bhavana' 'Varghese, Babu' 'Bhyrappa, Puttaiah' _chemical_formula_sum 'C36 H20 N4 S4 Zn' _chemical_formula_iupac '[Zn (C36 H20 N4 S4)]' _chemical_formula_weight 702.17 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' 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 6.6009(11) _cell_length_b 10.9678(17) _cell_length_c 20.278(5) _cell_angle_alpha 90 _cell_angle_beta 92.704(16) _cell_angle_gamma 90 _cell_volume 1466.4(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.590 _diffrn_ambient_temperature 293(2) 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Zn 1/2 1/2 0 .03316(19) Uani d S 1 . . Zn S1 0.5960(9) 0.8250(7) .2303(3) .0565(11) Uani d P .615(5) . . S S1' 0.250(2) 0.9269(11) .1579(6) .056(2) Uani d P .386(5) . . S S2 -0.0579(4) 0.2251(3) .16214(13) .0564(6) Uani d P .719(6) . . S S2' -0.2896(13) 0.2522(12) .0532(6) .080(4) Uani d P .281(6) . . S N1 0.3080(4) 0.5291(3) .07163(13) .0324(6) Uani d . 1 . . N N2 0.6625(4) 0.6516(3) .02761(14) .0324(6) Uani d . 1 . . N C1 0.1453(5) 0.4585(3) .08613(17) .0349(8) Uani d . 1 . . C C2 0.0372(6) 0.5163(4) .13648(19) .0436(9) Uani d . 1 . . C H2 -0.0805 0.4878 .1547 .052 Uiso calc R 1 . . H C3 0.1360(6) 0.6190(3) .15267(18) .0406(9) Uani d . 1 . . C H3 0.0996 0.6750 .1844 .049 Uiso calc R 1 . . H C4 0.3072(5) 0.6276(3) .11260(17) .0342(8) Uani d . 1 . . C C5 0.4525(5) 0.7211(3) .11547(16) .0340(8) Uani d . 1 . . C C6 0.4296(5) 0.8162(3) .16527(18) .0373(8) Uani d . 1 . . C C7 0.279(5) 0.903(3) .1713(13) .052(6) Uani d P .614(6) . . C C7' 0.536(5) 0.818(4) .2225(19) .056(8) Uani d P .386(6) . . C C8 0.3097(8) 0.9800(4) .2284(2) .0604(12) Uani d . 1 . . C C9 0.4658(8) 0.9354(5) .2630(2) .0615(13) Uani d . 1 . . C C10 0.6131(5) 0.7326(3) .07504(17) .0346(8) Uani d . 1 . . C C11 0.7439(6) 0.8373(4) .0726(2) .0451(9) Uani d . 1 . . C H11 0.7422 0.9049 .1003 .054 Uiso calc R 1 . . H C12 0.8668(6) 0.8200(4) .0240(2) .0456(9) Uani d . 1 . . C H12 0.9669 0.8730 .0107 .055 Uiso calc R 1 . . H C13 0.8159(5) 0.7035(3) -.00424(17) .0350(8) Uani d . 1 . . C C14 0.0912(5) 0.3470(3) .05731(17) .0350(8) Uani d . 1 . . C C15 -0.0724(6) 0.2758(3) .08605(18) .0378(8) Uani d . 1 . . C C16 -0.256(2) 0.2399(14) .0557(7) .045(3) Uiso d P .719(6) . . C C16' -0.026(5) 0.204(3) .1462(16) .074(13) Uiso d P .281(6) . . C C17 -0.3764(7) 0.1705(5) .1016(3) .0707(14) Uani d . 1 . . C C18 -0.2752(9) 0.1552(5) .1570(3) .0724(15) Uani d . 1 . . C 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 Zn .0319(3) .0352(3) .0325(3) -.0051(2) .0031(2) -.0070(2) S1 .065(3) .0603(18) .0423(15) -.0068(18) -.0166(17) -.0095(13) S1' .061(4) .047(4) .061(5) .007(3) .005(4) -.016(4) S2 .0664(13) .0633(13) .0393(11) -.0168(11) .0004(10) .0099(10) S2' .036(4) .101(6) .101(5) -.020(4) -.011(3) .032(4) N1 .0326(15) .0340(16) .0307(14) -.0036(12) .0007(12) -.0016(12) N2 .0296(14) .0338(16) .0338(15) -.0024(12) .0001(11) -.0066(12) C1 .0350(18) .0355(18) .0343(18) -.0019(15) .0039(14) .0005(15) C2 .044(2) .044(2) .044(2) -.0048(17) .0152(16) -.0052(17) C3 .047(2) .038(2) .0371(19) -.0017(16) .0115(16) -.0076(16) C4 .0384(19) .0310(18) .0330(18) .0012(14) .0009(14) -.0033(14) C5 .0386(19) .0321(18) .0308(17) .0014(15) -.0027(14) -.0027(14) C6 .040(2) .036(2) .0360(19) -.0029(16) .0012(15) -.0061(15) C7 .055(11) .054(13) .046(8) -.005(8) -.002(6) -.001(6) C7' .063(19) .051(9) .053(15) -.001(13) -.007(12) -.032(9) C8 .077(3) .051(3) .055(3) -.007(2) .027(2) -.011(2) C9 .083(3) .059(3) .044(2) -.021(3) .012(2) -.013(2) C10 .0352(18) .0336(19) .0347(18) -.0027(15) -.0013(14) -.0066(14) C11 .044(2) .038(2) .054(2) -.0081(17) .0065(18) -.0158(18) C12 .043(2) .039(2) .055(2) -.0129(17) .0089(18) -.0115(18) C13 .0304(18) .0372(19) .0371(18) -.0032(15) -.0010(14) -.0032(15) C14 .0330(18) .0364(19) .0353(18) -.0017(15) .0001(14) .0005(15) C15 .039(2) .0372(19) .0373(19) -.0028(16) .0040(15) -.0018(16) C17 .050(3) .056(3) .108(4) -.012(2) .018(3) .003(3) C18 .099(4) .052(3) .070(3) -.013(3) .036(3) .004(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn N1 3_665 1.998(3) ? Zn N1 . 1.998(3) ? Zn N2 3_665 2.043(3) ? Zn N2 . 2.043(3) ? S1 C9 . 1.642(10) ? S1 C6 . 1.679(6) ? S1' C8 . 1.577(13) ? S1' C6 . 1.700(12) ? S2 C18 . 1.625(6) ? S2 C15 . 1.639(4) ? S2' C17 . 1.465(14) ? S2' C15 . 1.574(9) ? N1 C4 . 1.363(4) ? N1 C1 . 1.367(4) ? N2 C13 . 1.352(4) ? N2 C10 . 1.361(4) ? C1 C14 . 1.395(5) ? C1 C2 . 1.422(5) ? C2 C3 . 1.335(5) ? C3 C4 . 1.426(5) ? C4 C5 . 1.403(5) ? C5 C10 . 1.376(5) ? C5 C6 . 1.465(5) ? C6 C7' . 1.33(3) ? C6 C7 . 1.39(3) ? C7 C8 . 1.44(3) ? C7' C9 . 1.61(4) ? C8 C9 . 1.314(7) ? C10 C11 . 1.439(5) ? C11 C12 . 1.319(5) ? C12 C13 . 1.434(5) ? C13 C14 3_665 1.379(5) ? C14 C13 3_665 1.379(5) ? C14 C15 . 1.474(5) ? C15 C16 . 1.391(14) ? C15 C16' . 1.47(4) ? C16 C17 . 1.466(17) ? C16' C18 . 1.75(3) ? C17 C18 . 1.291(8) ?