#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200616.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2200616 loop_ _publ_author_name 'Bond, Andrew D.' 'Davies, John E.' _publ_section_title ; \g-Terpinene ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1032 _journal_page_last o1033 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C10 H16' _chemical_formula_moiety 'C10 H16' _chemical_formula_sum 'C10 H16' _chemical_formula_weight 136.23 _chemical_name_common \g-Terpinene _chemical_name_systematic ; 1-isopropyl-4-methyl-1,4-cyclohexadiene ; _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 18.1968(13) _cell_length_b 7.2601(5) _cell_length_c 6.7498(3) _cell_measurement_reflns_used 4398 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 1.00 _cell_volume 891.72(10) _computing_cell_refinement 'HKL SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 1998)' _computing_data_reduction 'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK' _computing_molecular_graphics 'XP (Sheldrick, 1993) and CAMERON (Watkin et al., 1996)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full .996 _diffrn_measured_fraction_theta_max .996 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method 'Thin-slice \w and \f' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .7107 _diffrn_reflns_av_R_equivalents .0556 _diffrn_reflns_av_sigmaI/netI .0381 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 5877 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 3.59 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu .056 _exptl_absorpt_correction_T_max .986 _exptl_absorpt_correction_T_min .809 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SORTAV; Blessing, 1995)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.015 _exptl_crystal_density_method 'not measured' _exptl_crystal_description cylinder _exptl_crystal_F_000 304 _exptl_crystal_size_rad .15 _refine_diff_density_max .192 _refine_diff_density_min -.225 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 70 _refine_ls_number_reflns 1102 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.062 _refine_ls_R_factor_all .0692 _refine_ls_R_factor_gt .0489 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0688P)^2^+0.1715P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1393 _reflns_number_gt 829 _reflns_number_total 1102 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file cf6113.cif _[local]_cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2200616 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' 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_refinement_flags _atom_site_occupancy _atom_site_type_symbol C1 1.02376(10) .2500 .3824(3) .0310(4) Uani d S 1 C C2 1.02268(10) .2500 .1860(3) .0314(4) Uani d S 1 C H2 1.0685 .2500 .1187 .038 Uiso calc SR 1 H C3 .95400(9) .2500 .0626(2) .0301(4) Uani d S 1 C H3 .9554(7) .139(2) -.0279(19) .036 Uiso d . 1 H C4 .88415(9) .2500 .1816(2) .0244(4) Uani d S 1 C C5 .88555(10) .2500 .3789(2) .0285(4) Uani d S 1 C H5 .8398 .2500 .4467 .034 Uiso calc SR 1 H C6 .95421(10) .2500 .5016(3) .0322(5) Uani d S 1 C H6 .9537(8) .139(2) .5946(19) .039 Uiso d . 1 H C7 1.09428(13) .2500 .4999(4) .0453(6) Uani d S 1 C H7A 1.1403(15) .2500 .411(4) .068 Uiso d S 1 H H7B 1.0948(10) .363(3) .585(2) .068 Uiso d . 1 H C8 .81188(9) .2500 .0692(2) .0283(4) Uani d S 1 C H8 .7716 .2500 .1699 .034 Uiso calc SR 1 H C9 .80236(7) .4234(2) -.0569(2) .0406(4) Uani d . 1 C H9A .7528 .4252 -.1137 .061 Uiso calc R 1 H H9B .8388 .4233 -.1639 .061 Uiso calc R 1 H H9C .8094 .5327 .0261 .061 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 .0365(10) .0192(9) .0373(10) .000 -.0112(7) .000 C2 .0285(9) .0297(10) .0359(10) .000 -.0009(7) .000 C3 .0309(9) .0366(10) .0226(8) .000 .0003(7) .000 C4 .0301(9) .0211(8) .0221(8) .000 .0006(6) .000 C5 .0347(9) .0277(9) .0231(8) .000 .0026(7) .000 C6 .0486(11) .0262(10) .0216(8) .000 -.0071(7) .000 C7 .0488(12) .0324(11) .0548(13) .000 -.0247(10) .000 C8 .0266(8) .0326(10) .0256(8) .000 -.0003(6) .000 C9 .0361(7) .0469(9) .0390(7) .0057(6) -.0043(5) .0103(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 C1 C6 . . 121.58(15) no C2 C1 C7 . . 122.55(18) no C6 C1 C7 . . 115.87(16) no C1 C2 C3 . . 124.52(16) no C2 C3 C4 . . 114.05(14) no C5 C4 C3 . . 121.18(15) no C5 C4 C8 . . 121.08(15) no C3 C4 C8 . . 117.74(13) no C4 C5 C6 . . 124.64(16) no C5 C6 C1 . . 114.04(14) no C4 C8 C9 . 7_565 112.10(9) no C4 C8 C9 . . 112.10(9) no C9 C8 C9 7_565 . 110.77(15) no 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 C2 . 1.326(2) no C1 C6 . 1.499(3) no C1 C7 . 1.508(2) no C2 C3 . 1.502(2) no C3 C4 . 1.503(2) no C4 C5 . 1.332(2) no C4 C8 . 1.518(2) no C5 C6 . 1.499(2) no C8 C9 7_565 1.5294(17) no C8 C9 . 1.5294(17) no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C6 C1 C2 C3 . .0 no C7 C1 C2 C3 . 180.0 no C1 C2 C3 C4 . .0 no C2 C3 C4 C5 . .0 no C2 C3 C4 C8 . 180.0 no C3 C4 C5 C6 . .0 no C8 C4 C5 C6 . 180.0 no C4 C5 C6 C1 . .0 no C2 C1 C6 C5 . .0 no C7 C1 C6 C5 . 180.0 no C5 C4 C8 C9 7_565 -117.34(10) no C3 C4 C8 C9 7_565 62.66(10) no C5 C4 C8 C9 . 117.34(10) no C3 C4 C8 C9 . -62.66(10) no