#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003622.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_2003622 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1447 _journal_page_last 1452 _publ_section_title ; A Crystalline Inclusion Compound and Two Host Structures Containing Chiral Molecules Derived From Lactic Acid ; _chemical_formula_moiety 'C17 H20 O2' _chemical_formula_sum ' C17 H20 O2 ' _chemical_formula_weight 256.34 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x-y,2/3+z' 'y-x,-x,1/3+z' '-x,-y,z' 'y,y-x,2/3+z' 'x-y,x,1/3+z' _symmetry_space_group_name_H-M 'P 62' _cell_length_a 21.8247(7) _cell_length_b 21.8247(7) _cell_length_c 11.1964(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 4618.6(3) _cell_formula_units_Z 12 _exptl_crystal_density_diffrn 1.106 _exptl_crystal_density_meas ? _diffrn_radiation_type 'CuK\a' _diffrn_radiation_wavelength 1.5418 _cell_measurement_reflns_used 97 _cell_measurement_theta_min 2 _cell_measurement_theta_max 45 _exptl_absorpt_coefficient_mu 0.527 _cell_measurement_temperature 295 _exptl_crystal_description 'cube' _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.37 _exptl_crystal_size_min 0.37 _exptl_crystal_size_rad ? _exptl_crystal_colour 'colourless' _chemical_compound_source ? _diffrn_measurement_device 'Philips PW1100 four-circle' _diffrn_measurement_method '\w/2\q scans' _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 6014 _reflns_number_total 6014 _reflns_number_observed 4622 _reflns_observed_criterion I>3\s(I) _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 65 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_standards_number 2 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 90 _diffrn_standards_decay_% none _refine_ls_structure_factor_coef 'F' _refine_ls_R_factor_obs 0.055 _refine_ls_wR_factor_obs 0.074 _refine_ls_goodness_of_fit_obs 1.05 _refine_ls_number_reflns 4622 _refine_ls_number_parameters 503 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme 'empirical' _refine_ls_shift/esd_max 0.18 _refine_diff_density_max 0.23 _refine_diff_density_min -0.23 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _atom_type_scat_source 'IntTabIV' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C(1)A 0.3000(2) 0.3303(2) 0.2500 .069(2) C(2)A 0.3748(2) 0.3627(2) 0.3044(4) .087(2) C(3)A 0.3775(4) 0.3877(4) 0.4320(6) .124(4) O(4)A 0.2776(1) 0.3815(1) 0.2589(3) .083(1) O(5)A 0.4236(2) 0.4232(2) 0.2342(3) .096(1) C(11)A 0.2977(2) 0.3088(2) 0.1196(4) .072(2) C(12)A 0.3436(2) 0.2891(2) 0.0722(5) .089(2) C(13)A 0.3379(3) 0.2675(3) -0.0447(5) .101(3) C(14)A 0.2872(3) 0.2655(3) -0.1203(5) .102(3) C(15)A 0.2421(3) 0.2866(3) -0.0720(5) .113(3) C(16)A 0.2471(3) 0.3074(3) 0.0451(5) .096(3) C(17)A 0.2807(7) 0.2425(7) -0.2498(8) .155(7) C(21)A 0.2471(2) 0.2660(2) 0.3207(4) .080(2) C(22)A 0.2572(3) 0.2093(3) 0.3354(6) .115(3) C(23)A 0.2096(4) 0.1508(3) 0.4001(7) .142(4) C(24)A 0.1511(4) 0.1460(3) 0.4488(6) .147(4) C(25)A 0.1401(4) 0.2018(4) 0.4311(8) .162(4) C(26)A 0.1880(3) 0.2611(3) 0.3697(6) .119(3) C(27)A 0.0986(6) 0.0813(4) 0.5200(9) .247(7) C(1)B 0.3923(2) 0.5704(2) 0.0873(3) .068(2) C(2)B 0.4276(2) 0.5578(2) -0.0220(4) .076(2) C(3)B 0.3805(3) 0.4883(3) -0.0854(6) .096(3) O(4)B 0.3739(2) 0.5146(1) 0.1709(3) .084(1) O(5)B 0.4904(2) 0.5586(2) 0.0172(3) .091(2) C(11)B 0.4432(2) 0.6409(2) 0.1466(3) .066(2) C(12)B 0.4845(2) 0.7027(2) 0.0831(4) .070(2) C(13)B 0.5315(2) 0.7658(2) 0.1391(4) .074(2) C(14)B 0.5399(2) 0.7696(2) 0.2615(4) .073(2) C(15)B 0.4983(2) 0.7090(2) 0.3259(4) .081(2) C(16)B 0.4505(2) 0.6459(2) 0.2718(4) .078(2) C(17)B 0.5929(3) 0.8369(3) 0.3215(6) .099(3) C(21)B 0.3229(2) 0.5669(2) 0.0495(4) .070(2) C(22)B 0.3228(2) 0.6179(2) -0.0233(5) .084(2) C(23)B 0.2606(2) 0.6136(2) -0.0614(5) .087(2) C(24)B 0.1959(2) 0.5589(2) -0.0251(4) .078(2) C(25)B 0.1958(2) 0.5084(2) 0.0475(4) .086(2) C(26)B 0.2580(2) 0.5117(2) 0.0848(4) .083(2) C(27)B 0.1286(3) 0.5552(4) -0.0665(7) .105(3) H2A 0.386(2) 0.327(2) 0.298(3) .037(9) H31A 0.348(3) 0.349(3) 0.481(5) .089(20) H32A 0.432(4) 0.415(4) 0.451(7) .138(24) H33A 0.361(3) 0.426(3) 0.430(6) .109(-) H4A 0.306(2) 0.418(3) 0.214(5) .080(16) H5A 0.438(4) 0.395(4) 0.213(8) .159(33) H12A 0.381(2) 0.290(2) 0.115(4) .058(11) H13A 0.369(3) 0.256(2) -0.079(5) .078(15) H15A 0.200(3) 0.284(3) -0.123(6) .109(19) H16A 0.212(3) 0.321(3) 0.077(5) .083(15) H171A 0.255(4) 0.263(4) -0.296(8) .151(32) H172A 0.321(4) 0.242(4) -0.278(7) .127(32) H173A 0.252(5) 0.193(5) -0.248(10) .201(47) H22A 0.297(3) 0.204(3) 0.288(5) .087(16) H23A 0.216(3) 0.103(3) 0.405(5) .104(18) H25A 0.098(4) 0.200(4) 0.464(7) .139(25) H26A 0.181(3) 0.297(3) 0.359(5) .080(16) H271A 0.086(5) 0.091(5) 0.595(10) .278 H272A 0.064(6) 0.049(8) 0.460(16) .287 H273A 0.116 0.053 0.551 .217 H2B 0.445(2) 0.601(2) -0.075(4) .071(3) H31B 0.405(2) 0.482(2) -0.156(5) .073(14) H32B 0.365(3) 0.450(3) -0.033(6) .094(19) H33B 0.335(3) 0.482(3) -0.114(5) .107(20) H4B 0.407(2) 0.506(2) 0.184(4) .063(15) H51B 0.515(5) 0.605(6) 0.039(9) .083(34) H52B 0.491(4) 0.520(4) 0.005(6) .045(20) H12B 0.478(2) 0.700(2) -0.003(4) .053(11) H13B 0.558(2) 0.810(2) 0.085(4) .073(13) H15B 0.503(2) 0.709(2) 0.404(5) .064(13) H16B 0.418(2) 0.602(2) 0.313(3) .047(10) H171B 0.578(3) 0.868(3) 0.330(5) .086(17) H172B 0.607(3) 0.827(3) 0.416(7) .118(21) H173B 0.635(3) 0.862(3) 0.280(6) .102(20) H22B 0.366(3) 0.652(3) -0.056(4) .072(14) H23B 0.265(2) 0.651(2) -0.115(4) .076(14) H25B 0.151(3) 0.470(3) 0.074(5) .084(15) H26B 0.257(2) 0.480(3) 0.134(5) .073(15) H271B 0.126(3) 0.596(3) -0.044(6) .102(20) H272B 0.089(3) 0.526(3) -0.029(5) .094(20) H273B 0.114(4) 0.541(4) -0.150(8) .162(33)