#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/34/2003450.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_2003450 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1012 _journal_page_last 1016 _publ_section_title ; \a,\a-Galactotrehalose ; _chemical_formula_moiety 'C12 H22 O11' _chemical_formula_sum 'C12 H22 O11' _chemical_formula_weight 342.30 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2-x,-y,1/2+z' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 11.071(3) _cell_length_b 18.283(3) _cell_length_c 6.865(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1389.5(8) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.636 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.0 _cell_measurement_theta_max 20.0 _exptl_absorpt_coefficient_mu 0.137 _cell_measurement_temperature 173(1) _exptl_crystal_description prism _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.30 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _chemical_compound_source ; ; _diffrn_measurement_device 'Rigaku AFC-5R diffractometer' _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 2824 _reflns_number_total 2706 _reflns_number_observed 2514 _reflns_observed_criterion 'I > 2\s(I)' _diffrn_reflns_av_R_equivalents '0.009 for 118 Friedel pairs' _diffrn_reflns_theta_max 30 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_limit_l_max 9 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 'insignificant' _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0315 _refine_ls_wR_factor_obs 0.0306 _refine_ls_wR_factor_all 0.0311 _refine_ls_goodness_of_fit_obs 1.949 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 2514 _refine_ls_number_parameters 296 _refine_ls_hydrogen_treatment 'refall' _refine_ls_weighting_scheme '1/(\s^2^(F~o~)+(0.005F~o~)^2^)' _refine_ls_shift/esd_max 0.0003 _refine_diff_density_max 0.30 _refine_diff_density_min -0.21 _refine_ls_extinction_method 'not applied' _refine_ls_extinction_coef ? 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 (1992) Tables 4.2.6.8 and 6.1.1.4' 0.0033 0. H H 'International Tables Vol.C (1992) Tables 4.2.6.8 and 6.1.1.4' 0.0000 0. O O 'International Tables Vol.C (1992) Tables 4.2.6.8 and 6.1.1.4' 0.0106 0. _refine_ls_abs_structure_details ; The absolute configuration was assigned to agree with the known chirality at C(5), as established by the synthesis of the compound. ; _refine_ls_abs_structure_Flack ? _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1991) ; _computing_data_reduction ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1991) ; _computing_structure_solution ; TEXSAN PROCESS (Molecular Structure Corporation, 1989) ; _computing_structure_refinement ; TEXSAN LS (Molecular Structure Corporation, 1989) ; _computing_publication_material ; TEXSAN FINISH (Molecular Structure Corporation, 1989) ; 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 O(1) 1 0.5781(1) 0.29801(6) 0.0338(2) 0.0160(3) O(2) 1 0.5106(1) 0.19168(7) -0.2329(2) 0.0259(4) O(3) 1 0.4364(1) 0.08810(7) 0.0559(2) 0.0208(4) O(4) 1 0.6605(1) 0.07087(7) 0.2280(2) 0.0200(4) O(5) 1 0.7355(1) 0.22375(7) 0.1544(2) 0.0169(3) O(6) 1 0.8392(1) 0.23420(8) 0.5470(3) 0.0454(6) O(12) 1 0.4655(1) 0.39090(7) 0.2897(2) 0.0217(4) O(13) 1 0.3425(1) 0.47203(7) -0.0048(2) 0.0227(4) O(14) 1 0.5494(1) 0.52806(6) -0.1881(2) 0.0200(4) O(15) 1 0.6920(1) 0.39398(6) -0.1005(2) 0.0155(3) O(16) 1 0.7896(1) 0.38359(7) -0.4797(2) 0.0242(4) C(1) 1 0.6604(2) 0.24002(9) -0.0073(3) 0.0163(4) C(2) 1 0.5806(2) 0.17532(9) -0.0645(3) 0.0164(4) C(3) 1 0.5058(2) 0.15112(9) 0.1097(3) 0.0154(4) C(4) 1 0.5895(1) 0.13338(9) 0.2795(3) 0.0149(4) C(5) 1 0.6707(2) 0.19900(9) 0.3257(3) 0.0153(4) C(6) 1 0.7639(2) 0.1777(1) 0.4766(3) 0.0189(5) C(11) 1 0.6300(2) 0.36795(9) 0.0656(3) 0.0146(4) C(12) 1 0.5238(2) 0.41746(9) 0.1204(3) 0.0145(4) C(13) 1 0.4402(1) 0.42504(9) -0.0549(3) 0.0151(4) C(14) 1 0.5109(2) 0.45467(9) -0.2295(3) 0.0147(4) C(15) 1 0.6180(2) 0.40455(9) -0.2730(3) 0.0141(4) C(16) 1 0.7006(2) 0.43650(9) -0.4251(3) 0.0173(5) H(2) 1 0.462(2) 0.221(1) -0.199(3) 0.027(6) H(3) 1 0.368(2) 0.094(1) 0.086(4) 0.046(8) H(4) 1 0.653(2) 0.038(1) 0.307(4) 0.050(8) H(6) 1 0.813(2) 0.275(1) 0.529(4) 0.039(7) H(11) 1 0.715(1) 0.2555(9) -0.113(3) 0.013(5) H(12) 1 0.447(2) 0.350(1) 0.278(4) 0.032(7) H(13) 1 0.288(2) 0.457(1) -0.065(3) 0.032(7) H(14) 1 0.552(2) 0.552(1) -0.286(4) 0.036(7) H(16) 1 0.842(2) 0.402(1) -0.530(3) 0.028(6) H(21) 1 0.634(1) 0.1338(9) -0.105(3) 0.007(4) H(31) 1 0.453(1) 0.1897(9) 0.147(3) 0.012(5) H(41) 1 0.543(1) 0.1217(9) 0.398(3) 0.007(4) H(51) 1 0.622(2) 0.2399(9) 0.378(3) 0.012(5) H(61) 1 0.814(2) 0.141(1) 0.423(3) 0.018(5) H(62) 1 0.723(2) 0.155(1) 0.584(3) 0.021(5) H(111) 1 0.694(2) 0.3653(9) 0.167(3) 0.015(5) H(121) 1 0.556(1) 0.4665(9) 0.155(3) 0.007(4) H(131) 1 0.409(2) 0.377(1) -0.086(3) 0.017(5) H(141) 1 0.458(1) 0.4543(9) -0.343(3) 0.005(4) H(151) 1 0.585(2) 0.355(1) -0.311(3) 0.018(5) H(161) 1 0.654(2) 0.4487(9) -0.540(3) 0.012(4) H(162) 1 0.739(2) 0.4784(9) -0.378(3) 0.011(5) 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 O(1) 0.0166(5) -0.0002(4) 0.0004(5) 0.0128(5) 0.0017(5) 0.0186(6) O(2) 0.0355(8) 0.0032(6) -0.0089(7) 0.0254(7) -0.0007(6) 0.0168(7) O(3) 0.0182(6) -0.0036(5) 0.0020(6) 0.0194(6) -0.0073(6) 0.0249(7) O(4) 0.0234(6) 0.0043(5) 0.0050(6) 0.0151(6) 0.0044(6) 0.0217(7) O(5) 0.0146(5) 0.0005(5) 0.0002(5) 0.0205(6) 0.0052(5) 0.0158(6) O(6) 0.0425(9) -0.0005(7) -0.037(1) 0.0213(7) 0.0013(9) 0.072(1) O(12) 0.0270(7) -0.0042(6) 0.0068(6) 0.0214(6) 0.0004(6) 0.0165(6) O(13) 0.0164(6) 0.0041(5) -0.0043(6) 0.0256(6) -0.0116(7) 0.0260(8) O(14) 0.0291(7) -0.0022(5) -0.0045(6) 0.0120(5) 0.0014(5) 0.0188(6) O(15) 0.0150(5) -0.0019(5) -0.0007(5) 0.0193(6) 0.0036(5) 0.0121(6) O(16) 0.0209(6) 0.0003(5) 0.0085(6) 0.0246(7) 0.0029(6) 0.0273(7) C(1) 0.0185(7) 0.0018(6) 0.0004(7) 0.0175(8) 0.0022(7) 0.0130(8) C(2) 0.0190(7) 0.0019(7) 0.0006(7) 0.0161(7) 0.0007(7) 0.0142(8) C(3) 0.0160(7) 0.0011(6) 0.0007(7) 0.0135(7) -0.0032(7) 0.0167(8) C(4) 0.0136(7) 0.0009(6) 0.0039(7) 0.0158(7) 0.0008(7) 0.0153(8) C(5) 0.0163(7) 0.0013(6) 0.0010(7) 0.0159(7) 0.0008(7) 0.0138(8) C(6) 0.0202(8) 0.0027(7) -0.0027(8) 0.0203(8) 0.0011(8) 0.0162(8) C(11) 0.0151(7) -0.0025(6) -0.0019(7) 0.0151(7) 0.0013(7) 0.0136(8) C(12) 0.0161(7) -0.0032(6) 0.0011(7) 0.0139(7) -0.0006(7) 0.0134(7) C(13) 0.0147(7) -0.0005(6) -0.0014(7) 0.0134(7) -0.0038(7) 0.0172(8) C(14) 0.0170(7) -0.0006(6) -0.0045(7) 0.0135(7) -0.0018(7) 0.0137(8) C(15) 0.0159(7) -0.0005(6) -0.0018(6) 0.0141(7) 0.0002(7) 0.0124(8) C(16) 0.0198(8) -0.0018(7) -0.0001(7) 0.0166(8) 0.0014(7) 0.0154(8) _cod_database_code 2003450