#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006382.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_2006382 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1149 _journal_page_last 1151 _publ_section_title ; Exclusive Formation of Crystalline sp-9-(o-Isopropylphenyl)fluorene from its ap Rotamer in Solution ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Meyers, Cal Y.' 'Hou, Yuqing' 'Scott, Delano' 'Robinson, Paul D.' _chemical_formula_moiety 'C22 H20' _chemical_formula_sum 'C22 H20' _chemical_formula_weight 284.40 _symmetry_cell_setting monoclinic 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 11.7734(17) _cell_length_b 15.773(2) _cell_length_c 8.7960(16) _cell_angle_alpha 90.00 _cell_angle_beta 95.182(14) _cell_angle_gamma 90.00 _cell_volume 1626.7(4) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.161 _diffrn_ambient_temperature 296 _refine_ls_R_factor_obs .0459 _refine_ls_wR_factor_obs .1090 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_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C1 .9869(3) .0725(2) .2997(4) .0677(10) Uani d . 1 . C C2 1.0919(3) .1091(2) .3409(5) .0838(13) Uani d . 1 . C C3 1.1487(3) .1536(3) .2364(6) .0837(12) Uani d . 1 . C C4 1.1023(3) .1629(2) .0876(5) .0705(11) Uani d . 1 . C C4a .9963(3) .1263(2) .0443(4) .0556(9) Uani d . 1 . C C4b .9264(3) .1252(2) -.1017(4) .0561(9) Uani d . 1 . C C5 .9452(3) .1603(2) -.2427(5) .0752(11) Uani d . 1 . C C6 .8645(4) .1483(3) -.3639(5) .0872(13) Uani d . 1 . C C7 .7660(4) .1023(3) -.3470(5) .0894(13) Uani d . 1 . C C8 .7466(3) .0675(2) -.2059(4) .0771(11) Uani d . 1 . C C8a .8278(3) .0788(2) -.0840(4) .0557(9) Uani d . 1 . C C9 .8279(2) .0460(2) .0782(3) .0539(9) Uani d . 1 . C C9a .9399(2) .0809(2) .1513(4) .0529(8) Uani d . 1 . C C1' .7244(2) .0727(2) .1601(3) .0546(8) Uani d . 1 . C C2' .6527(3) .0159(2) .2266(4) .0563(9) Uani d . 1 . C C3' .5601(3) .0497(3) .2955(4) .0697(10) Uani d . 1 . C C4' .5408(3) .1357(3) .3029(4) .0782(11) Uani d . 1 . C C5' .6127(3) .1906(3) .2395(5) .0847(12) Uani d . 1 . C C6' .7031(3) .1594(2) .1692(4) .0752(11) Uani d . 1 . C C7' .6719(3) -.0796(2) .2232(4) .0687(10) Uani d . 1 . C C8' .6119(4) -.1183(2) .0808(5) .1004(14) Uani d . 1 . C C9' .6354(3) -.1261(3) .3640(5) .1066(15) Uani d . 1 . C H1 .9487(3) .0427(2) .3709(4) .081 Uiso calc R 1 . H H2 1.1246(3) .1037(2) .4407(5) .101 Uiso calc R 1 . H H3 1.2192(3) .1777(3) .2665(6) .100 Uiso calc R 1 . H H4 1.1410(3) .1929(2) .0173(5) .085 Uiso calc R 1 . H H5 1.0111(3) .1912(2) -.2546(5) .090 Uiso calc R 1 . H H6 .8761(4) .1714(3) -.4585(5) .105 Uiso calc R 1 . H H7 .7126(4) .0946(3) -.4303(5) .107 Uiso calc R 1 . H H8 .6802(3) .0373(2) -.1940(4) .092 Uiso calc R 1 . H H9 .8322(2) -.0161(2) .0768(3) .065 Uiso calc R 1 . H H3' .5099(3) .0129(3) .3377(4) .084 Uiso calc R 1 . H H4' .4792(3) .1562(3) .3508(4) .094 Uiso calc R 1 . H H5' .6005(3) .2488(3) .2441(5) .102 Uiso calc R 1 . H H6' .7517(3) .1972(2) .1262(4) .090 Uiso calc R 1 . H H7' .7539(3) -.0892(2) .2198(4) .082 Uiso calc R 1 . H H8'a .5312(4) -.1102(16) .0811(16) .151 Uiso calc R 1 . H H8'b .628(2) -.1779(4) .0784(16) .151 Uiso calc R 1 . H H8'c .6381(18) -.0914(13) -.0075(5) .151 Uiso calc R 1 . H H9'a .668(2) -.0984(12) .4548(5) .160 Uiso calc R 1 . H H9'b .662(2) -.1838(6) .3631(18) .160 Uiso calc R 1 . H H9'c .5537(4) -.1253(17) .3621(18) .160 Uiso calc R 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 C1 .065(2) .071(2) .069(3) .007(2) .013(2) .003(2) C2 .063(2) .093(3) .093(3) .012(2) -.004(2) -.012(3) C3 .054(2) .082(3) .115(4) -.005(2) .007(3) -.027(3) C4 .057(2) .063(2) .095(3) .000(2) .025(2) -.010(2) C4a .050(2) .050(2) .070(2) .005(2) .019(2) -.005(2) C4b .063(2) .047(2) .061(2) .007(2) .019(2) .001(2) C5 .090(3) .060(2) .080(3) .006(2) .031(2) .005(2) C6 .126(4) .074(3) .065(3) .024(3) .027(3) .004(2) C7 .110(3) .086(3) .069(3) .019(3) -.008(3) -.015(2) C8 .077(3) .078(3) .076(3) .003(2) .006(2) -.012(2) C8a .054(2) .051(2) .063(2) .003(2) .013(2) -.008(2) C9 .052(2) .046(2) .065(2) .001(2) .017(2) -.002(2) C9a .050(2) .053(2) .057(2) .008(2) .015(2) -.004(2) C1' .051(2) .055(2) .059(2) .000(2) .013(2) -.006(2) C2' .047(2) .065(2) .057(2) -.006(2) .005(2) -.003(2) C3' .046(2) .094(3) .070(2) -.005(2) .012(2) .000(2) C4' .057(2) .098(3) .082(3) .016(2) .018(2) -.012(3) C5' .075(2) .073(3) .109(3) .009(2) .027(2) -.013(2) C6' .065(2) .057(2) .108(3) .001(2) .030(2) -.010(2) C7' .056(2) .070(2) .083(3) -.013(2) .023(2) .004(2) C8' .131(4) .080(3) .089(3) -.008(3) .002(3) -.012(3) C9' .113(3) .105(3) .103(4) -.014(3) .013(3) .031(3) 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 C1 C9a . 1.377(4) no C1 C2 . 1.383(5) no C1' C6' . 1.394(4) no C1' C2' . 1.395(4) no C1' C9 . 1.529(4) yes C2 C3 . 1.377(5) no C2' C3' . 1.400(4) no C2' C7' . 1.524(5) yes C3 C4 . 1.380(5) no C3' C4' . 1.377(5) no C4 C4a . 1.396(4) no C4a C9a . 1.398(4) no C4a C4b . 1.461(4) no C4b C5 . 1.393(4) no C4b C8a . 1.393(4) no C4' C5' . 1.365(5) no C5 C6 . 1.376(5) no C5' C6' . 1.370(4) no C6 C7 . 1.387(5) no C7 C8 . 1.394(5) no C7' C8' . 1.510(5) no C7' C9' . 1.533(4) no C8a C8 . 1.382(4) no C8a C9 . 1.518(4) no C9 C9a . 1.517(4) no C2' C9 . 2.583(4) yes C6' C9 . 2.492(4) yes C1' C7' . 2.554(4) yes C3' C7' . 2.539(5) yes _cod_database_code 2006382