#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/57/2015757.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_2015757 loop_ _publ_author_name 'Jones, Nigel A.' 'Jenkinson, Sarah F.' 'Soengas, Raquel' 'Izumori, Ken' 'Fleet, George W. J.' 'Watkin, David J.' _publ_section_title ; The concomitant crystallization of two polymorphs of 1-deoxy-\a-D-tagatose ; _journal_coeditor_code SK3070 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o7 _journal_page_last o10 _journal_volume 63 _journal_year 2007 _chemical_formula_iupac 'C6 H12 O5' _chemical_formula_moiety 'C6 H12 O5' _chemical_formula_sum 'C6 H12 O5' _chemical_formula_weight 164.16 _chemical_melting_point 410 _chemical_name_systematic ; 1-deoxy-\a-D-tagatopyranose ; _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.0243(2) _cell_length_b 7.5022(3) _cell_length_c 15.9717(8) _cell_measurement_reflns_used 950 _cell_measurement_temperature 190 _cell_measurement_theta_max 27 _cell_measurement_theta_min 5 _cell_volume 721.85(5) _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 1997-2001).' _computing_data_reduction DENZO/SCALEPACK _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material CRYSTALS _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 190 _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.057 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 5125 _diffrn_reflns_theta_full 26.650 _diffrn_reflns_theta_max 27.474 _diffrn_reflns_theta_min 5.106 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.132 _exptl_absorpt_correction_T_max 0.987 _exptl_absorpt_correction_T_min 0.829 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.510 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 352 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.21 _refine_diff_density_min -0.19 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0049 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 100 _refine_ls_number_reflns 975 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0344 _refine_ls_R_factor_gt 0.0287 _refine_ls_shift/su_max 0.000221 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(F^2^) + (0.03P)^2^ + 0.18P], where P=[max(Fo^2^,0) + 2Fc^2^]/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0688 _refine_ls_wR_factor_gt 0.0671 _refine_ls_wR_factor_ref 0.0688 _reflns_number_gt 879 _reflns_number_total 975 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file sk3070.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_enum 1527 2010-12-29 10:47:43Z saulius 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 2015757 loop_ _symmetry_equiv_pos_as_xyz x,y,z x+1/2,-y+1/2,-z -x,y+1/2,-z+1/2 -x+1/2,-y,z+1/2 loop_ _atom_site_type_symbol _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_occupancy C C1 0.5929(3) 0.4965(2) 0.42010(11) 0.0191 Uani 1.0000 C C2 0.7853(3) 0.4814(2) 0.35731(10) 0.0195 Uani 1.0000 C C3 0.9254(3) 0.6509(2) 0.35894(10) 0.0178 Uani 1.0000 C C4 0.7820(3) 0.8125(2) 0.34139(10) 0.0178 Uani 1.0000 C C5 0.5824(3) 0.8149(2) 0.39944(11) 0.0203 Uani 1.0000 O O6 0.46117(19) 0.64971(16) 0.39797(7) 0.0196 Uani 1.0000 O O7 0.9050(2) 0.97311(16) 0.35788(7) 0.0241 Uani 1.0000 O O8 1.10068(18) 0.64141(17) 0.29777(7) 0.0225 Uani 1.0000 O O9 0.6941(2) 0.45542(16) 0.27647(7) 0.0257 Uani 1.0000 O O10 0.6906(2) 0.52030(17) 0.49875(7) 0.0226 Uani 1.0000 C C11 0.4368(3) 0.3392(2) 0.41843(12) 0.0265 Uani 1.0000 H H21 0.8770 0.3759 0.3741 0.0245 Uiso 1.0000 H H31 0.9907 0.6635 0.4166 0.0193 Uiso 1.0000 H H41 0.7354 0.8096 0.2822 0.0211 Uiso 1.0000 H H51 0.6332 0.8376 0.4573 0.0244 Uiso 1.0000 H H52 0.4808 0.9086 0.3793 0.0259 Uiso 1.0000 H H111 0.3208 0.3588 0.4597 0.0410 Uiso 1.0000 H H112 0.5205 0.2337 0.4325 0.0410 Uiso 1.0000 H H113 0.3771 0.3262 0.3613 0.0410 Uiso 1.0000 H H7 0.9157 1.0161 0.3077 0.0373 Uiso 1.0000 H H8 1.2230 0.6278 0.3229 0.0338 Uiso 1.0000 H H10 0.5959 0.5059 0.5362 0.0370 Uiso 1.0000 H H9 0.7710 0.3822 0.2491 0.0404 Uiso 1.0000 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 0.0156(8) 0.0213(9) 0.0206(8) 0.0002(7) -0.0020(7) 0.0016(7) C2 0.0175(8) 0.0221(9) 0.0190(8) 0.0027(8) -0.0034(7) -0.0019(7) C3 0.0149(8) 0.0245(9) 0.0141(7) 0.0003(8) 0.0008(7) -0.0019(8) C4 0.0171(8) 0.0200(9) 0.0162(7) -0.0018(7) 0.0003(7) 0.0005(6) C5 0.0194(8) 0.0185(9) 0.0230(8) 0.0013(8) 0.0021(7) 0.0011(7) O6 0.0137(5) 0.0204(6) 0.0247(6) 0.0001(5) -0.0007(5) 0.0015(5) O7 0.0274(7) 0.0241(7) 0.0209(6) -0.0067(6) -0.0014(6) 0.0027(5) O8 0.0135(6) 0.0350(7) 0.0190(6) 0.0028(6) 0.0016(5) -0.0009(6) O9 0.0241(6) 0.0324(7) 0.0206(6) 0.0006(7) -0.0025(5) -0.0104(5) O10 0.0202(6) 0.0305(7) 0.0172(6) -0.0018(6) -0.0014(5) 0.0025(5) C11 0.0245(9) 0.0240(10) 0.0310(9) -0.0036(9) -0.0016(8) 0.0023(8) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0033 0.0016 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 'International Tables Vol C 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 _geom_angle_publ_flag C2 C1 O6 108.31(13) no C2 C1 O10 106.15(13) no O6 C1 O10 110.50(14) no C2 C1 C11 113.62(14) no O6 C1 C11 106.04(13) no O10 C1 C11 112.20(13) no C1 C2 C3 110.14(13) no C1 C2 O9 108.20(14) no C3 C2 O9 110.15(13) no C1 C2 H21 107.5 no C3 C2 H21 110.4 no O9 C2 H21 110.4 no C2 C3 C4 110.39(13) no C2 C3 O8 110.63(13) no C4 C3 O8 109.40(13) no C2 C3 H31 108.0 no C4 C3 H31 108.5 no O8 C3 H31 109.9 no C3 C4 C5 110.37(13) no C3 C4 O7 110.05(12) no C5 C4 O7 106.62(13) no C3 C4 H41 108.8 no C5 C4 H41 111.1 no O7 C4 H41 109.9 no C4 C5 O6 112.44(13) no C4 C5 H51 109.1 no O6 C5 H51 108.7 no C4 C5 H52 107.5 no O6 C5 H52 107.1 no H51 C5 H52 112.0 no C1 O6 C5 113.81(11) no C4 O7 H7 100.4 no C3 O8 H8 108.9 no C2 O9 H9 110.5 no C1 O10 H10 109.9 no C1 C11 H111 108.5 no C1 C11 H112 108.2 no H111 C11 H112 109.9 no C1 C11 H113 108.7 no H111 C11 H113 112.4 no H112 C11 H113 109.0 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 1.537(2) no C1 O6 1.441(2) no C1 O10 1.399(2) no C1 C11 1.509(2) no C2 C3 1.527(2) no C2 O9 1.417(2) no C2 H21 1.002 no C3 C4 1.515(2) no C3 O8 1.4402(18) no C3 H31 1.006 no C4 C5 1.519(2) no C4 O7 1.438(2) no C4 H41 0.986 no C5 O6 1.439(2) no C5 H51 0.988 no C5 H52 0.986 no O7 H7 0.867 no O8 H8 0.845 no O9 H9 0.841 no O10 H10 0.834 no C11 H111 0.972 no C11 H112 0.965 no C11 H113 0.986 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O7 H7 O8 3_755 0.87 1.93 2.788(2) 170 yes O8 H8 O6 1_655 0.85 1.88 2.698(2) 164 yes O10 H10 O7 2_466 0.83 2.05 2.865(2) 165 yes O9 H9 O8 3_745 0.84 2.10 2.913(2) 162 yes