#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2015758.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_2015758 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 417 _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 6.0177(2) _cell_length_b 6.4672(2) _cell_length_c 18.0218(7) _cell_measurement_reflns_used 826 _cell_measurement_temperature 190 _cell_measurement_theta_max 27 _cell_measurement_theta_min 5 _cell_volume 701.37(4) _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 0.983 _diffrn_measured_fraction_theta_max 0.978 _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 0.023 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 3322 _diffrn_reflns_theta_full 26.646 _diffrn_reflns_theta_max 27.470 _diffrn_reflns_theta_min 5.151 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.136 _exptl_absorpt_correction_T_max 0.986 _exptl_absorpt_correction_T_min 0.865 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.555 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'hexagonal plate' _exptl_crystal_F_000 352 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.22 _refine_diff_density_min -0.19 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0288 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 100 _refine_ls_number_reflns 949 _refine_ls_number_restraints 19 _refine_ls_R_factor_all 0.0304 _refine_ls_R_factor_gt 0.0272 _refine_ls_shift/su_max 0.000232 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(F^2^) + (0.02P)^2^ + 0.2P], where P=[max(Fo^2^,0) + 2Fc^2^]/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0661 _refine_ls_wR_factor_gt 0.0647 _refine_ls_wR_factor_ref 0.0661 _reflns_number_gt 883 _reflns_number_total 949 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file sk3070.cif _[local]_cod_data_source_block II _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 2015758 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 0.7170(3) 0.0840(2) 0.38341(8) 0.0164 Uani 1.0000 C C2 0.9081(3) 0.1432(2) 0.33058(8) 0.0159 Uani 1.0000 C C3 1.0591(3) 0.3034(2) 0.36665(8) 0.0148 Uani 1.0000 C C4 0.9243(3) 0.4903(2) 0.39003(8) 0.0151 Uani 1.0000 C C5 0.7330(3) 0.4220(3) 0.43951(9) 0.0185 Uani 1.0000 O O6 0.59682(19) 0.26528(17) 0.40555(6) 0.0173 Uani 1.0000 O O7 1.06403(19) 0.62698(18) 0.43249(6) 0.0200 Uani 1.0000 O O8 1.23071(18) 0.36448(18) 0.31620(6) 0.0195 Uani 1.0000 O O9 0.8191(2) 0.22943(18) 0.26426(6) 0.0214 Uani 1.0000 O O10 0.81963(19) -0.00833(17) 0.44640(6) 0.0179 Uani 1.0000 C C11 0.5454(3) -0.0585(3) 0.34920(9) 0.0212 Uani 1.0000 H H21 0.9970 0.0170 0.3184 0.0180 Uiso 1.0000 H H31 1.1283 0.2409 0.4118 0.0171 Uiso 1.0000 H H41 0.8653 0.5635 0.3453 0.0179 Uiso 1.0000 H H51 0.6384 0.5449 0.4510 0.0218 Uiso 1.0000 H H52 0.7961 0.3650 0.4866 0.0218 Uiso 1.0000 H H111 0.4276 -0.0898 0.3867 0.0249 Uiso 1.0000 H H112 0.4766 0.0101 0.3051 0.0249 Uiso 1.0000 H H113 0.6187 -0.1900 0.3334 0.0249 Uiso 1.0000 H H10 0.7135 -0.0465 0.4858 0.0500 Uiso 1.0000 H H7 0.9976 0.7506 0.4359 0.0500 Uiso 1.0000 H H9 0.7961 0.1161 0.2358 0.0500 Uiso 1.0000 H H8 1.3699 0.3453 0.3405 0.0500 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 0.0162(8) 0.0155(7) 0.0176(7) 0.0038(7) -0.0010(6) 0.0004(7) C2 0.0173(8) 0.0156(7) 0.0146(7) 0.0040(7) -0.0002(6) 0.0005(6) C3 0.0129(8) 0.0172(7) 0.0143(6) 0.0023(7) 0.0005(6) 0.0029(6) C4 0.0152(7) 0.0144(7) 0.0159(7) 0.0005(7) -0.0024(6) -0.0002(6) C5 0.0188(8) 0.0168(7) 0.0198(7) 0.0009(7) 0.0031(7) -0.0032(7) O6 0.0139(6) 0.0156(5) 0.0224(5) 0.0012(5) 0.0001(5) -0.0028(5) O7 0.0212(6) 0.0151(5) 0.0237(5) -0.0004(6) -0.0043(5) -0.0013(5) O8 0.0149(6) 0.0231(6) 0.0207(5) 0.0016(5) 0.0032(5) 0.0050(5) O9 0.0286(7) 0.0209(5) 0.0147(5) -0.0007(6) -0.0058(5) 0.0009(5) O10 0.0175(6) 0.0193(5) 0.0170(5) 0.0008(5) -0.0008(5) 0.0042(5) C11 0.0184(8) 0.0187(8) 0.0266(8) -0.0007(7) -0.0020(7) -0.0029(7) 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 110.20(12) no C2 C1 O10 105.83(12) no O6 C1 O10 109.87(11) no C2 C1 C11 114.10(13) no O6 C1 C11 105.48(12) no O10 C1 C11 111.39(13) no C1 C2 C3 110.50(12) no C1 C2 O9 109.56(12) no C3 C2 O9 108.45(12) no C1 C2 H21 109.4 no C3 C2 H21 109.3 no O9 C2 H21 109.7 no C2 C3 C4 110.00(13) no C2 C3 O8 110.30(12) no C4 C3 O8 110.01(12) no C2 C3 H31 108.7 no C4 C3 H31 108.6 no O8 C3 H31 109.1 no C3 C4 C5 109.63(12) no C3 C4 O7 108.98(12) no C5 C4 O7 107.97(12) no C3 C4 H41 110.1 no C5 C4 H41 109.9 no O7 C4 H41 110.2 no C4 C5 O6 112.70(12) no C4 C5 H51 108.8 no O6 C5 H51 108.9 no C4 C5 H52 108.5 no O6 C5 H52 108.5 no H51 C5 H52 109.5 no C5 O6 C1 113.98(12) no C4 O7 H7 108.9 no C3 O8 H8 107.9 no C2 O9 H9 102.5 no C1 O10 H10 113.5 no C1 C11 H111 109.3 no C1 C11 H112 109.6 no H111 C11 H112 109.5 no C1 C11 H113 109.4 no H111 C11 H113 109.5 no H112 C11 H113 109.5 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 1.542(2) no C1 O6 1.4339(18) no C1 O10 1.4239(18) no C1 C11 1.515(2) no C2 C3 1.523(2) no C2 O9 1.4235(17) no C2 H21 1.000 no C3 C4 1.515(2) no C3 O8 1.4316(18) no C3 H31 1.000 no C4 C5 1.522(2) no C4 O7 1.4400(18) no C4 H41 1.000 no C5 O6 1.4399(19) no C5 H51 1.000 no C5 H52 1.000 no O7 H7 0.896 no O8 H8 0.953 no O9 H9 0.906 no O10 H10 0.986 no C11 H111 1.000 no C11 H112 1.000 no C11 H113 1.000 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 O10 H10 O7 2_456 0.99 1.80 2.778(2) 170 yes O7 H7 O10 1_565 0.90 1.90 2.791(2) 172 yes O9 H9 O8 3_745 0.91 1.88 2.786(2) 174 yes O8 H8 O6 1_655 0.95 1.87 2.803(2) 165 yes