#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4020933.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_4020933 loop_ _publ_author_name 'Daniel B. Werz' 'Rolf Gleiter' 'Frank Rominger' _publ_section_title ; Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted Butadiyne Units: Synthesis and Supramolecular Organization ; _journal_name_full 'Journal of Organic Chemistry' _journal_volume 69 _journal_page_first 2945 _journal_page_last 2952 _journal_year 2004 _chemical_name_common 9(3) _chemical_formula_sum 'C14 H12 Se4' _chemical_formula_weight 496.08 _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 8.84900(10) _cell_length_b 9.9930(3) _cell_length_c 9.0890(3) _cell_angle_alpha 90.00 _cell_angle_beta 104.429(2) _cell_angle_gamma 90.00 _cell_volume 778.37(4) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _exptl_crystal_density_diffrn 2.117 _diffrn_ambient_temperature 200(2) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Se1 Se 0.51223(6) 0.06731(5) 1.19919(6) 0.04858(19) Uani 1 1 d . . . Se2 Se -0.02224(6) 0.56917(5) 0.73990(6) 0.04540(18) Uani 1 1 d . . . C1 C 0.6559(5) 0.1850(4) 1.3387(5) 0.0379(13) Uani 1 1 d . . . H1A H 0.5957 0.2461 1.3883 0.046 Uiso 1 1 calc R . . H1B H 0.7252 0.1306 1.4188 0.046 Uiso 1 1 calc R . . C3 C 0.3858(6) 0.1961(5) 1.0912(6) 0.0401(12) Uani 1 1 d . . . C4 C 0.2999(6) 0.2771(5) 1.0170(5) 0.0378(13) Uani 1 1 d . . . C5 C 0.2002(6) 0.3711(5) 0.9304(6) 0.0341(12) Uani 1 1 d . . . C6 C 0.1143(6) 0.4490(5) 0.8538(5) 0.0385(12) Uani 1 1 d . . . C8 C 0.1251(5) 0.6495(4) 0.6334(5) 0.0344(12) Uani 1 1 d . . . H8A H 0.1779 0.5778 0.5899 0.041 Uiso 1 1 calc R . . H8B H 0.0671 0.7064 0.5488 0.041 Uiso 1 1 calc R . . C9 C 0.2461(5) 0.7334(4) 0.7427(5) 0.0303(11) Uani 1 1 d . . . H9A H 0.1926 0.7944 0.7992 0.036 Uiso 1 1 calc R . . H9B H 0.3150 0.6738 0.8173 0.036 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Se1 0.0443(4) 0.0303(3) 0.0675(4) 0.0076(3) 0.0071(3) -0.0033(3) Se2 0.0316(3) 0.0465(4) 0.0554(4) 0.0090(3) 0.0059(3) -0.0007(3) C1 0.038(3) 0.043(3) 0.032(3) 0.005(2) 0.006(2) 0.008(2) C3 0.033(3) 0.044(3) 0.044(3) 0.001(3) 0.010(3) -0.006(3) C4 0.037(3) 0.038(3) 0.038(3) -0.010(2) 0.008(3) -0.019(3) C5 0.026(3) 0.033(3) 0.042(3) -0.001(2) 0.007(2) -0.011(3) C6 0.037(3) 0.033(3) 0.041(3) -0.005(2) 0.002(3) -0.012(3) C8 0.033(3) 0.038(3) 0.032(3) 0.001(2) 0.008(2) 0.005(2) C9 0.031(3) 0.030(3) 0.032(3) 0.001(2) 0.012(2) 0.008(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Se1 C3 1.823(5) . ? Se1 C1 1.950(5) . ? Se2 C6 1.831(5) . ? Se2 C8 1.978(4) . ? C1 C9 1.511(6) 3_667 ? C3 C4 1.197(6) . ? C4 C5 1.391(7) . ? C5 C6 1.185(6) . ? C8 C9 1.519(6) . ? C9 C1 1.511(6) 3_667 ?