#------------------------------------------------------------------------------ #$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $ #$Revision: 20 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003208.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_2003208 _journal_name_full 'Acta Crystallographica' _journal_volume C51 _journal_year 1995 _journal_page_first 280 _journal_page_last 282 _publ_section_title ; (+-)-7,7,9\b-Trimethyl-6(\aH)-cis-tricyclo[6.3.1.0^1,6^]dodecan-2-one. ; loop_ _publ_author_name 'Monika Mukherjee' 'Alok K. Mukherjee' 'Sarbani Das' 'Debabrata Mukherjee' 'Madeleine Helliwell' _chemical_formula_moiety 'C15 H24 O' _chemical_formula_sum 'C15 H24 O' _chemical_formula_weight 220.34 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 9.958(3) _cell_length_b 9.961(4) _cell_length_c 12.978(6) _cell_angle_alpha 90.00(3) _cell_angle_beta 90.00(3) _cell_angle_gamma 90.00(3) _cell_volume 1287.3(9) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.137 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 10 _cell_measurement_theta_max 20 _exptl_absorpt_coefficient_mu 0.518 _cell_measurement_temperature 294(2) _exptl_crystal_description block _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.25 _exptl_crystal_colour colourless _diffrn_measurement_device 'AFC-5 diffractometer' _diffrn_measurement_method 2\q-\w _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.895 _exptl_absorpt_correction_T_max 1.000 _diffrn_reflns_number 1111 _reflns_number_total 1111 _reflns_number_observed 1049 _reflns_observed_criterion >2\s(I) _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 59.94 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 4.8 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0502 _refine_ls_wR_factor_obs 0.1217 _refine_ls_wR_factor_all 0.1312 _refine_ls_goodness_of_fit_obs 0.841 _refine_ls_goodness_of_fit_all 0.874 _refine_ls_number_reflns 1111 _refine_ls_number_parameters 241 _refine_ls_hydrogen_treatment iso _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^)+(0.1095P)^2^+0.4469P] where P = (F~o~^2^+2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.19 _refine_diff_density_max 0.16 _refine_diff_density_min -0.22 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0181 0.009 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0492 0.032 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 1 0.0535(3) 0.1891(3) -0.2387(2) 0.0756(9) C1 1 0.0728(3) 0.0358(3) -0.0994(2) 0.0390(7) C2 1 0.0021(4) 0.0987(3) -0.1903(2) 0.0491(8) C3 1 -0.1324(5) 0.0417(6) -0.2210(3) 0.0758(13) C4 1 -0.2199(4) -0.0062(6) -0.1333(3) 0.0701(12) C5 1 -0.1646(4) 0.0368(5) -0.0290(3) 0.0598(10) C6 1 -0.0236(3) -0.0186(3) -0.0147(2) 0.0390(7) C7 1 0.0481(3) 0.0110(3) 0.0905(2) 0.0446(8) C8 1 0.1922(3) 0.0537(3) 0.0566(2) 0.0449(8) C9 1 0.2890(3) -0.0637(4) 0.0318(3) 0.0526(9) C10 1 0.2338(4) -0.1533(3) -0.0541(3) 0.0547(9) C11 1 0.1640(3) -0.0781(4) -0.1413(3) 0.0497(8) C12 1 0.1641(4) 0.1329(3) -0.0415(3) 0.0452(8) C13 1 0.4296(4) -0.0111(6) 0.0071(5) 0.0752(13) C14 1 -0.0143(5) 0.1283(4) 0.1492(3) 0.0671(11) C15 1 0.0432(4) -0.1097(4) 0.1624(3) 0.0590(10) H31 1 -0.1671(42) 0.0991(43) -0.2600(28) 0.073(11) H32 1 -0.1086(73) -0.0253(66) -0.2739(47) 0.153(22) H41 1 -0.3137(47) 0.0247(43) -0.1465(34) 0.090(13) H42 1 -0.2264(57) -0.1093(54) -0.1361(40) 0.124(19) H51 1 -0.1682(47) 0.1454(44) -0.0251(35) 0.091(13) H52 1 -0.2197(41) -0.0107(37) 0.0270(29) 0.081(12) H6 1 -0.0323(30) -0.1125(27) -0.0230(21) 0.037(7) H8 1 0.2328(33) 0.1119(30) 0.1118(22) 0.047(8) H9 1 0.3012(40) -0.1196(36) 0.0884(28) 0.065(10) H101 1 0.1677(32) -0.2123(32) -0.0260(24) 0.055(9) H102 1 0.3046(41) -0.2087(39) -0.0868(28) 0.079(12) H111 1 0.2273(39) -0.0386(37) -0.1889(26) 0.065(10) H112 1 0.1117(40) -0.1459(36) -0.1818(29) 0.067(10) H121 1 0.2447(27) 0.1558(28) -0.0812(21) 0.036(7) H122 1 0.1232(33) 0.2223(36) -0.0256(26) 0.062(10) H131 1 0.4605(47) 0.0496(46) 0.0604(31) 0.096(14) H132 1 0.4886(43) -0.0766(42) 0.0054(34) 0.092(14) H133 1 0.4355(44) 0.0474(43) -0.0654(29) 0.082(12) H141 1 -0.1095(37) 0.1120(34) 0.1684(25) 0.058(9) H142 1 -0.0107(37) 0.2181(37) 0.1092(30) 0.077(11) H143 1 0.0314(45) 0.1238(43) 0.2153(33) 0.088(13) H151 1 0.0767(33) -0.1904(30) 0.1279(25) 0.053(9) H152 1 0.0933(41) -0.0949(37) 0.2245(27) 0.062(10) H153 1 -0.0483(40) -0.1196(37) 0.1859(29) 0.066(10) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 O1 0.074(2) -0.0115(15) -0.0073(15) 0.079(2) 0.036(2) 0.074(2) C1 0.037(2) 0.0007(13) 0.0006(12) 0.040(2) 0.0006(13) 0.0402(14) C2 0.052(2) 0.002(2) 0.004(2) 0.051(2) 0.0060(15) 0.044(2) C3 0.065(3) -0.014(3) -0.023(2) 0.105(3) 0.024(3) 0.057(2) C4 0.038(2) -0.008(2) -0.010(2) 0.107(4) 0.007(3) 0.066(2) C5 0.039(2) 0.003(2) 0.003(2) 0.084(3) 0.005(2) 0.057(2) C6 0.0364(15) 0.0000(13) 0.0009(12) 0.039(2) -0.0004(13) 0.0419(15) C7 0.044(2) -0.0056(15) 0.0000(13) 0.049(2) -0.0025(14) 0.0406(15) C8 0.048(2) -0.0100(14) -0.0099(14) 0.040(2) -0.0001(14) 0.0465(15) C9 0.041(2) 0.001(2) -0.007(2) 0.053(2) 0.013(2) 0.064(2) C10 0.046(2) 0.009(2) 0.004(2) 0.044(2) -0.001(2) 0.073(2) C11 0.042(2) -0.001(2) 0.006(2) 0.056(2) -0.011(2) 0.051(2) C12 0.047(2) -0.0063(15) 0.001(2) 0.039(2) 0.0024(14) 0.050(2) C13 0.038(2) 0.002(2) -0.005(2) 0.087(3) 0.013(3) 0.101(3) C14 0.075(3) 0.001(2) 0.006(2) 0.072(2) -0.015(2) 0.054(2) C15 0.065(2) -0.014(2) -0.004(2) 0.067(2) 0.011(2) 0.045(2)