data_2006175 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 732 _journal_page_last 734 _publ_section_title ; 9-Propylidenehydrazino-10-acridinium Thiocyanate at 173 K ; loop_ _publ_author_name 'Linden, Anthony' "Guspanov\'a, Jana" "Bern\'at, Juraj" 'Kristian, Pavol' _chemical_formula_moiety 'C16 H16 N3 1+, S C N 1-' _chemical_formula_sum 'C17 H16 N4 S ' _chemical_formula_weight 308.40 _chemical_melting_point .466E-305 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _cell_length_a 9.054(5) _cell_length_b 11.467(4) _cell_length_c 8.512(3) _cell_angle_alpha 110.66(3) _cell_angle_beta 109.01(4) _cell_angle_gamma 76.51(4) _cell_volume 774.7(7) _cell_formula_units_Z 2 _cell_measurement_temperature 173.0(10) _exptl_crystal_density_diffrn 1.322 _diffrn_ambient_temperature 173.0(10) _refine_ls_R_factor_obs .0524 _refine_ls_wR_factor_obs .0526 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_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol S .27680(10) .47947(7) .18110(10) .0445(4) Uani d ? . 1 . S N3 .2959(3) .2963(2) .3369(4) .0560(10) Uani d ? . 1 . N C14 .2884(3) .3715(2) .2717(4) .0350(10) Uani d ? . 1 . C N1 .3057(3) .7509(2) .5233(3) .0310(10) Uani d ? . 1 . N N2 .2452(3) .7298(2) .6399(3) .0330(10) Uani d ? . 1 . N N10 .2508(3) 1.0785(2) .3977(3) .0330(10) Uani d ? . 1 . N C1 .1610(3) .9979(3) .7377(3) .0330(10) Uani d ? . 1 . C C2 .0947(3) 1.1143(3) .8215(4) .0390(10) Uani d ? . 1 . C C3 .0753(3) 1.2175(3) .7617(4) .0410(10) Uani d ? . 1 . C C4 .1253(3) 1.2047(3) .6214(4) .0380(10) Uani d ? . 1 . C C4a .1983(3) 1.0863(2) .5345(3) .0310(10) Uani d ? . 1 . C C5 .3846(3) .9714(3) .1747(4) .0370(10) Uani d ? . 1 . C C5a .3301(3) .9704(2) .3117(3) .0300(10) Uani d ? . 1 . C C6 .4674(3) .8650(3) .0907(4) .0400(10) Uani d ? . 1 . C C7 .5019(3) .7562(3) .1429(4) .0370(10) Uani d ? . 1 . C C8 .4479(3) .7539(3) .2737(4) .0320(10) Uani d ? . 1 . C C8a .3562(3) .8608(2) .3611(3) .0270(10) Uani d ? . 1 . C C9 .2909(3) .8618(2) .4961(3) .0250(10) Uani d ? . 1 . C C9a .2154(3) .9795(2) .5904(3) .0270(10) Uani d ? . 1 . C C11 .2871(4) .6182(3) .6531(4) .0390(10) Uani d ? . 1 . C C12 .2293(5) .5749(3) .7646(5) .051(2) Uani d ? . 1 . C C13 .1183(4) .6721(4) .8600(5) .052(2) Uani d ? . 1 . C H1 .173(3) .929(2) .787(3) .043(8) Uiso d ? . 1 . H H2 .065(3) 1.122(2) .921(4) .041(8) Uiso d ? . 1 . H H3 .037(4) 1.301(3) .823(4) .060(10) Uiso d ? . 1 . H H4 .114(3) 1.273(2) .573(3) .033(7) Uiso d ? . 1 . H H5 .359(3) 1.048(3) .142(3) .043(8) Uiso d ? . 1 . H H6 .500(3) .865(2) -.002(4) .042(8) Uiso d ? . 1 . H H7 .563(3) .686(3) .088(4) .050(9) Uiso d ? . 1 . H H8 .472(3) .683(2) .310(3) .035(7) Uiso d ? . 1 . H H10 .250(3) 1.147(3) .367(4) .060(10) Uiso d ? . 1 . H H11 .364(4) .559(3) .588(4) .060(10) Uiso d ? . 1 . H H12 .341(3) .683(3) .443(4) .046(9) Uiso d ? . 1 . H H121 .324(4) .546(3) .854(5) .100(10) Uiso d ? . 1 . H H122 .151(4) .503(3) .687(4) .058(9) Uiso d ? . 1 . H H131 .180(4) .751(3) .953(5) .080(10) Uiso d ? . 1 . H H132 .025(4) .708(3) .770(5) .090(10) Uiso d ? . 1 . H H133 .083(4) .628(3) .925(4) .080(10) Uiso d ? . 1 . 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 S .0601(5) .0317(4) .0481(5) -.0048(3) .0221(4) .0134(3) S N3 .051(2) .047(2) .079(2) -.0080(10) .006(2) .037(2) N C14 .0270(10) .0320(10) .045(2) -.0020(10) .0090(10) .0110(10) C N1 .0320(10) .0300(10) .0360(10) .0050(10) .0170(10) .0140(10) N N2 .0320(10) .0360(10) .0350(10) -.0020(10) .0100(10) .0160(10) N N10 .0290(10) .0320(10) .0390(10) -.0070(10) .0040(10) .0160(10) N C1 .0280(10) .036(2) .0310(10) -.0010(10) .0060(10) .0090(10) C C2 .031(2) .044(2) .035(2) .0010(10) .0110(10) .0060(10) C C3 .029(2) .035(2) .046(2) .0020(10) .0080(10) .0020(10) C C4 .028(2) .0310(10) .050(2) -.0030(10) .0030(10) .0120(10) C C4a .0220(10) .0310(10) .0350(10) -.0060(10) .0000(10) .0090(10) C C5 .034(2) .049(2) .036(2) -.0170(10) .0010(10) .0200(10) C C5a .0220(10) .0350(10) .0320(10) -.0090(10) .0000(10) .0130(10) C C6 .033(2) .061(2) .033(2) -.0200(10) .0080(10) .0150(10) C C7 .029(2) .046(2) .035(2) -.0110(10) .0120(10) .0050(10) C C8 .0260(10) .0350(10) .036(2) -.0050(10) .0080(10) .0110(10) C C8a .0200(10) .0320(10) .0270(10) -.0070(10) .0020(10) .0090(10) C C9 .0180(10) .0290(10) .0270(10) -.0020(10) .0020(10) .0110(10) C C9a .0190(10) .0300(10) .0280(10) -.0040(10) .0020(10) .0090(10) C C11 .047(2) .036(2) .038(2) -.0010(10) .0130(10) .0150(10) C C12 .071(3) .046(2) .047(2) -.010(2) .021(2) .019(2) C C13 .046(2) .067(2) .057(2) -.005(2) .018(2) .035(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 S C14 . . 1.643(3) no N3 C14 . . 1.159(3) no N1 N2 . . 1.389(3) yes N1 C9 . . 1.341(3) yes N2 C11 . . 1.282(3) yes N10 C4a . . 1.363(3) yes N10 C5a . . 1.369(3) yes C1 C2 . . 1.373(4) yes C1 C9a . . 1.424(3) yes C2 C3 . . 1.400(4) yes C3 C4 . . 1.359(4) yes C4 C4a . . 1.421(4) yes C4a C9a . . 1.422(3) yes C5 C5a . . 1.411(4) yes C5 C6 . . 1.367(4) yes C5a C8a . . 1.407(3) yes C6 C7 . . 1.403(4) yes C7 C8 . . 1.364(4) yes C8 C8a . . 1.424(4) yes C8a C9 . . 1.449(3) yes C9 C9a . . 1.448(3) yes C11 C12 . . 1.482(4) no C12 C13 . . 1.511(5) no N1 H12 . . .91(3) no N10 H10 . . .91(3) no C1 H1 . . .99(3) no C2 H2 . . .93(3) no C3 H3 . . .96(3) no C4 H4 . . .98(2) no C5 H5 . . .97(3) no C6 H6 . . .93(3) no C7 H7 . . .93(3) no C8 H8 . . .93(2) no C11 H11 . . 1.01(3) no C12 H121 . . 1.03(4) no C12 H122 . . 1.09(3) no C13 H131 . . 1.09(4) no C13 H132 . . 1.05(4) no C13 H133 . . 1.02(3) no