#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2008099.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_2008099 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 131 _journal_page_last 133 _publ_section_title ; \b Metal-free phthalocyanine ; loop_ _publ_author_name 'Shinya Matsumoto' 'Keiji Matsuhama' 'Jin Mizuguchi' _chemical_formula_moiety 'C32 H18 N8' _chemical_formula_sum 'C32 H18 N8' _chemical_formula_weight 514.55 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/a' _symmetry_space_group_name_Hall '-P 2yab' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z _cell_length_a 19.870(7) _cell_length_b 4.731(7) _cell_length_c 14.813(7) _cell_angle_alpha 90 _cell_angle_beta 121.98(4) _cell_angle_gamma 90 _cell_volume 1181.0(10) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _exptl_crystal_density_diffrn 1.447 _exptl_crystal_density_meas 1.443 _diffrn_ambient_temperature 296.2 _refine_ls_R_factor_obs 0.0552 _refine_ls_wR_factor_obs 0.0592 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 N1 -0.03440(10) 0.3077(4) -0.13450(10) 0.0337(5) Uani d . . 1.00 N2 0.07930(10) -0.0012(4) -0.07350(10) 0.0352(5) Uani d . . 1.00 N3 0.09990(10) 0.2818(4) 0.07610(10) 0.0337(5) Uani d . . 1.00 N4 0.16180(10) 0.4727(4) 0.25460(10) 0.0342(5) Uani d . . 1.00 C1 -0.10280(10) 0.3507(5) -0.2319(2) 0.0325(5) Uani d . . 1.00 C2 -0.10320(10) 0.1657(5) -0.3112(2) 0.0339(5) Uani d . . 1.00 C3 -0.15630(10) 0.1274(6) -0.4191(2) 0.0421(6) Uani d . . 1.00 C4 -0.1369(2) -0.0690(6) -0.4711(2) 0.0469(7) Uani d . . 1.00 C5 -0.0665(2) -0.2228(6) -0.4172(2) 0.0482(7) Uani d . . 1.00 C6 -0.01290(10) -0.1855(5) -0.3091(2) 0.0411(6) Uani d . . 1.00 C7 -0.03270(10) 0.0118(5) -0.2573(2) 0.0343(5) Uani d . . 1.00 C8 0.00920(10) 0.1041(5) -0.1465(2) 0.0327(5) Uani d . . 1.00 C9 0.11970(10) 0.0829(5) 0.0270(2) 0.0320(5) Uani d . . 1.00 C10 0.19740(10) -0.0285(5) 0.1051(2) 0.0334(5) Uani d . . 1.00 C11 0.24450(10) -0.2299(5) 0.0958(2) 0.0407(6) Uani d . . 1.00 C12 0.31740(10) -0.2883(6) 0.1857(2) 0.0459(7) Uani d . . 1.00 C13 0.34250(10) -0.1515(6) 0.2822(2) 0.0465(7) Uani d . . 1.00 C14 0.29580(10) 0.0477(5) 0.2916(2) 0.0409(6) Uani d . . 1.00 C15 0.22250(10) 0.1088(5) 0.2015(2) 0.0339(5) Uani d . . 1.00 C16 0.15970(10) 0.3046(5) 0.1815(2) 0.0323(5) Uani d . . 1.00 H3 -0.2044 0.2317 -0.4561 0.0505 Uiso calc . . 1.00 H3N 0.055(2) 0.393(6) 0.047(2) 0.0628 Uiso calc . . 1.00 H4 -0.1723 -0.0991 -0.5453 0.0563 Uiso calc . . 1.00 H5 -0.0550 -0.3562 -0.4552 0.0578 Uiso calc . . 1.00 H6 0.0352 -0.2898 -0.2721 0.0493 Uiso calc . . 1.00 H11 0.2272 -0.3233 0.0303 0.0488 Uiso calc . . 1.00 H12 0.3512 -0.4238 0.1819 0.0551 Uiso calc . . 1.00 H13 0.3929 -0.1968 0.3428 0.0558 Uiso calc . . 1.00 H14 0.3132 0.1397 0.3574 0.0490 Uiso calc . . 1.00 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 N1 0.0330(9) 0.0353(9) 0.0329(9) 0.0011(8) 0.0174(8) -0.0003(8) N2 0.0353(9) 0.0387(10) 0.0346(9) 0.0011(8) 0.0206(8) -0.0027(8) N3 0.0337(9) 0.0346(10) 0.0329(9) 0.0031(8) 0.0177(8) -0.0006(8) N4 0.0346(9) 0.0367(10) 0.0311(9) -0.0003(8) 0.0174(8) 0.0001(8) C1 0.0340(10) 0.0340(10) 0.0317(10) -0.0022(9) 0.0187(9) -0.0012(8) C2 0.0380(10) 0.0320(10) 0.0350(10) -0.0037(9) 0.0213(9) -0.0043(9) C3 0.0420(10) 0.0460(10) 0.0330(10) -0.0010(10) 0.0160(10) -0.0020(10) C4 0.0520(10) 0.052(2) 0.0310(10) -0.0060(10) 0.0180(10) -0.0100(10) C5 0.055(2) 0.0510(10) 0.0430(10) -0.0050(10) 0.0290(10) -0.0170(10) C6 0.0430(10) 0.0420(10) 0.0410(10) 0.0000(10) 0.0240(10) -0.0090(10) C7 0.0360(10) 0.0360(10) 0.0330(10) -0.0061(9) 0.0195(9) -0.0052(9) C8 0.0350(10) 0.0330(10) 0.0340(10) -0.0041(9) 0.0209(9) -0.0038(9) C9 0.0350(10) 0.0330(10) 0.0330(10) 0.0018(9) 0.0209(9) 0.0026(8) C10 0.0370(10) 0.0350(10) 0.0340(10) 0.0031(9) 0.0216(9) 0.0068(9) C11 0.0440(10) 0.0430(10) 0.0440(10) 0.0080(10) 0.0290(10) 0.0038(10) C12 0.0430(10) 0.0520(10) 0.0530(10) 0.0180(10) 0.0330(10) 0.0150(10) C13 0.0360(10) 0.057(2) 0.0440(10) 0.0110(10) 0.0190(10) 0.0160(10) C14 0.0400(10) 0.0440(10) 0.0360(10) 0.0040(10) 0.0180(10) 0.0060(10) C15 0.0360(10) 0.0330(10) 0.0350(10) 0.0022(10) 0.0206(9) 0.0062(9) C16 0.0330(10) 0.0340(10) 0.0296(10) -0.0003(9) 0.0159(9) 0.0032(8) 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 N1 C1 1_555 1_555 1.376(3) no N1 C8 1_555 1_555 1.369(3) no N2 C8 1_555 1_555 1.327(3) no N2 C9 1_555 1_555 1.324(3) no N3 C9 1_555 1_555 1.368(3) no N3 C16 1_555 1_555 1.376(3) no N3 H3N 1_555 1_555 0.92(3) no N4 C1 1_555 3_565 1.330(3) no N4 C16 1_555 1_555 1.327(3) no C1 C2 1_555 1_555 1.462(3) no C2 C3 1_555 1_555 1.383(3) yes C2 C7 1_555 1_555 1.395(3) yes C3 C4 1_555 1_555 1.387(3) yes C3 H3 1_555 1_555 0.950 no C4 C5 1_555 1_555 1.392(4) yes C4 H4 1_555 1_555 0.950 no C5 C6 1_555 1_555 1.387(3) yes C5 H5 1_555 1_555 0.950 no C6 C7 1_555 1_555 1.391(3) yes C6 H6 1_555 1_555 0.950 no C7 C8 1_555 1_555 1.459(3) no C9 C10 1_555 1_555 1.452(3) no C10 C11 1_555 1_555 1.392(3) yes C10 C15 1_555 1_555 1.399(3) yes C11 C12 1_555 1_555 1.380(3) yes C11 H11 1_555 1_555 0.950 no C12 C13 1_555 1_555 1.399(4) yes C12 H12 1_555 1_555 0.950 no C13 C14 1_555 1_555 1.380(3) yes C13 H13 1_555 1_555 0.950 no C14 C15 1_555 1_555 1.389(3) yes C14 H14 1_555 1_555 0.950 no C15 C16 1_555 1_555 1.452(3) no