#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200017.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_2200017 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o32 _journal_page_last o34 _publ_section_title ; 5-tert-Butyl-3-methyl-1H-pyrazole at 240 K ; loop_ _publ_author_name "Foces-Foces, Concepci\'on" 'Trofimenko, Swiatoslaw' _chemical_formula_moiety 'C8 H14 N2' _chemical_formula_sum 'C8 H14 N2' _chemical_formula_weight 138.21 _chemical_melting_point 440 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 41/a' _symmetry_space_group_name_Hall i_4bw_-1bw loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2-y,1/4-z 1/2-x,1/2-y,1/2+z 1/2+x,+y,3/4-z 1/2+y,1/2-x,1/2-z 1/2+y,-x,3/4+z -y,1/2+x,1/4+z -y,+x,-z 1/2+x,1/2+y,1/2+z 1/2-x,-y,3/4-z -x,-y,+z +x,1/2+y,1/4-z +y,-x,-z +y,1/2-x,1/4+z 1/2-y,+x,3/4+z 1/2-y,1/2+x,1/2-z _cell_length_a 18.2451(16) _cell_length_b 18.2451(16) _cell_length_c 10.6667(8) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 3550.8(7) _cell_formula_units_Z 16 _cell_measurement_temperature 240 _exptl_crystal_density_diffrn 1.034 _diffrn_ambient_temperature 240 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_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N1 .09449(18) -.05360(17) .1151(3) .0460(17) Uani ? ? 1.00000 ? ? N2 .11979(18) .01379(18) .0895(3) .0488(17) Uani ? ? 1.00000 ? ? C3 .1543(2) .0360(2) .1941(4) .047(2) Uani ? ? 1.00000 ? ? C4 .1507(2) -.0196(2) .2839(3) .0465(18) Uani ? ? 1.00000 ? ? C5 .11229(19) -.0765(2) .2320(3) .0414(17) Uani ? ? 1.00000 ? ? C6 .1890(3) .1091(3) .2021(5) .066(3) Uani ? ? 1.00000 ? ? C7 .0867(2) -.1487(2) .2826(4) .053(2) Uani ? ? 1.00000 ? ? C8 .1125(6) -.2115(3) .1989(7) .103(5) Uani ? ? 1.00000 ? ? C9 .0034(4) -.1513(4) .2832(9) .107(5) Uani ? ? 1.00000 ? ? C10 .1156(5) -.1603(4) .4139(6) .106(5) Uani ? ? 1.00000 ? ? H1 .068(3) -.082(3) .0587(5) .032(12) Uiso ? ? 1.00000 ? ? H4 .1727 -.0180 .3738 .047 Uiso ? ? 1.00000 ? ? H6a .1564 .1467 .1545 .050 Uiso ? ? 1.00000 ? ? H6b .1942 .1245 .2955 .066 Uiso ? ? 1.00000 ? ? H6c .2408 .1069 .1616 .066 Uiso ? ? 1.00000 ? ? H8a .0882 -.2066 .1110 .066 Uiso ? ? 1.00000 ? ? H8b .1692 -.2095 .1900 .104 Uiso ? ? 1.00000 ? ? H8c .0973 -.2612 .2390 .104 Uiso ? ? 1.00000 ? ? H9a -.0143 -.2017 .3170 .104 Uiso ? ? 1.00000 ? ? H9b -.0161 -.1441 .1923 .107 Uiso ? ? 1.00000 ? ? H9c -.0164 -.1097 .3405 .107 Uiso ? ? 1.00000 ? ? H10a .1004 -.1164 .4704 .107 Uiso ? ? 1.00000 ? ? H10b .0940 -.2087 .4501 .107 Uiso ? ? 1.00000 ? ? H10c .1725 -.1639 .4120 .107 Uiso ? ? 1.00000 ? ? 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 .0526(17) .0477(17) .0377(16) -.0048(13) -.0070(13) .0020(12) N2 .0527(18) .0520(18) .0416(16) -.0052(13) -.0041(13) .0062(13) C3 .0441(18) .049(2) .049(2) -.0001(14) -.0007(15) -.0011(15) C4 .0498(19) .048(2) .0416(18) -.0038(14) -.0069(15) .0015(15) C5 .0434(17) .0443(18) .0366(17) .0030(13) -.0033(13) .0018(13) C6 .073(3) .054(2) .072(3) -.005(2) -.008(2) .002(2) C7 .059(2) .051(2) .048(2) -.0065(15) -.0033(17) .0055(16) C8 .163(7) .053(3) .095(4) -.009(3) .032(4) -.004(3) C9 .072(3) .095(4) .153(7) -.010(3) .005(4) .053(5) C10 .161(7) .085(4) .073(4) -.047(4) -.044(4) .034(3) 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 H1 . . .93(5) ? N1 N2 . . 1.342(5) ? N1 C5 . . 1.354(5) ? N2 C3 . . 1.344(5) ? C3 C4 . . 1.396(5) ? C3 C6 . . 1.479(6) ? C4 H4 . . 1.040 ? C4 C5 . . 1.370(5) ? C5 C7 . . 1.498(5) ? C6 H6b . . 1.040 ? C6 H6c . . 1.040 ? C6 H6a . . 1.040 ? C7 C10 . . 1.513(8) ? C7 C9 . . 1.521(8) ? C7 C8 . . 1.527(8) ? C8 H8c . . 1.040 ? C8 H8b . . 1.040 ? C8 H8a . . 1.040 ? C9 H9a . . 1.040 ? C9 H9c . . 1.040 ? C9 H9b . . 1.040 ? C10 H10a . . 1.040 ? C10 H10c . . 1.040 ? C10 H10b . . 1.040 ?