#------------------------------------------------------------------------------ #$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $ #$Revision: 201978 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/22/62/2226213.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_2226213 loop_ _publ_author_name 'Jenkinson, Sarah F.' 'Best, Daniel' 'Izumori, Ken' 'Wilson, Francis X.' 'Weymouth-Wilson, Alexander C.' 'Fleet, George W. J.' 'Thompson, Amber L.' _publ_section_title ; 6-Deoxy-6-fluoro-D-galactose ; _journal_coeditor_code LH5035 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1315 _journal_paper_doi 10.1107/S1600536810016612 _journal_volume 66 _journal_year 2010 _chemical_formula_iupac 'C6 H11 F1 O5' _chemical_formula_moiety 'C6 H11 F1 O5' _chemical_formula_sum 'C6 H11 F O5' _chemical_formula_weight 182.15 _chemical_name_systematic ; 6-Deoxy-6-fluoro-D-galactose ; _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 6.7928(3) _cell_length_b 7.5822(3) _cell_length_c 14.1165(6) _cell_measurement_reflns_used 976 _cell_measurement_temperature 150 _cell_measurement_theta_max 27 _cell_measurement_theta_min 5 _cell_volume 727.06(5) _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 2001)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 150 _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device 'Nonius KappaCCD' _diffrn_measurement_device_type Area _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.082 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 6912 _diffrn_reflns_theta_full 27.406 _diffrn_reflns_theta_max 27.406 _diffrn_reflns_theta_min 5.099 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.159 _exptl_absorpt_correction_T_max 0.98 _exptl_absorpt_correction_T_min 0.88 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.664 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 384 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.39 _refine_diff_density_min -0.33 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.9973 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 109 _refine_ls_number_reflns 978 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0555 _refine_ls_R_factor_gt 0.0477 _refine_ls_shift/su_max 0.000180 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 0.71P], where P=[max(Fo^2^,0) + 2Fc^2^]/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1193 _refine_ls_wR_factor_gt 0.1160 _refine_ls_wR_factor_ref 0.1193 _reflns_number_gt 855 _reflns_number_total 978 _reflns_threshold_expression I>2\s(I) _cod_data_source_file lh5035.cif _cod_data_source_block I _cod_original_formula_sum 'C6 H11 F1 O5' _cod_database_code 2226213 _cod_database_fobs_code 2226213 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 _atom_site_disorder_assembly _atom_site_disorder_group F F1 0.9642(3) 0.0074(3) 0.67642(15) 0.0322 Uani 1.0000 . . C C2 0.8064(5) 0.1203(4) 0.7000(2) 0.0241 Uani 1.0000 . . C C3 0.8368(5) 0.2957(4) 0.6533(2) 0.0197 Uani 1.0000 . . O O4 0.8221(3) 0.2665(3) 0.55221(14) 0.0197 Uani 1.0000 . . C C5 0.8651(5) 0.4205(4) 0.4981(2) 0.0199 Uani 1.0000 . . O O6 1.0586(3) 0.4776(3) 0.51563(17) 0.0249 Uani 1.0000 . . C C7 0.7217(5) 0.5681(4) 0.5230(2) 0.0193 Uani 1.0000 . . O O8 0.7765(3) 0.7197(3) 0.46922(16) 0.0253 Uani 1.0000 . . C C9 0.7242(5) 0.6033(4) 0.6292(2) 0.0196 Uani 1.0000 . . C C10 0.6857(5) 0.4332(4) 0.6843(2) 0.0207 Uani 1.0000 . . O O11 0.4899(3) 0.3738(3) 0.66532(15) 0.0234 Uani 1.0000 . . O O12 0.5874(3) 0.7379(3) 0.65554(15) 0.0225 Uani 1.0000 . . H H21 0.6889 0.0662 0.6738 0.0302 Uiso 1.0000 . . H H22 0.7979 0.1319 0.7701 0.0295 Uiso 1.0000 . . H H31 0.9723 0.3377 0.6670 0.0229 Uiso 1.0000 . . H H51 0.8463 0.3902 0.4278 0.0240 Uiso 1.0000 . . H H71 0.5858 0.5333 0.5064 0.0246 Uiso 1.0000 . . H H91 0.8539 0.6454 0.6460 0.0234 Uiso 1.0000 . . H H101 0.7044 0.4557 0.7541 0.0250 Uiso 1.0000 . . H H121 0.4980 0.7488 0.6170 0.0346 Uiso 1.0000 . . H H111 0.4489 0.3361 0.7175 0.0347 Uiso 1.0000 . . H H61 1.1320 0.3983 0.4931 0.0374 Uiso 1.0000 . . H H81 0.7170 0.8119 0.4811 0.0389 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 F1 0.0339(11) 0.0274(10) 0.0352(11) 0.0100(9) 0.0011(9) 0.0051(9) C2 0.0227(16) 0.0222(15) 0.0273(15) 0.0057(15) 0.0012(14) 0.0016(13) C3 0.0187(14) 0.0211(14) 0.0193(14) 0.0019(13) 0.0003(12) 0.0014(12) O4 0.0221(11) 0.0165(10) 0.0205(10) -0.0024(9) 0.0011(9) 0.0005(9) C5 0.0189(15) 0.0168(14) 0.0241(14) -0.0029(12) 0.0029(12) 0.0020(12) O6 0.0193(12) 0.0195(10) 0.0359(12) 0.0006(9) 0.0060(10) -0.0002(9) C7 0.0205(16) 0.0171(14) 0.0204(14) 0.0006(12) 0.0028(12) 0.0018(12) O8 0.0307(12) 0.0176(10) 0.0277(11) 0.0021(10) 0.0077(10) 0.0035(9) C9 0.0172(15) 0.0171(14) 0.0246(15) 0.0033(13) 0.0001(12) -0.0020(12) C10 0.0192(16) 0.0228(15) 0.0203(14) 0.0005(13) -0.0016(12) 0.0012(12) O11 0.0185(11) 0.0281(12) 0.0236(11) -0.0034(10) 0.0013(9) 0.0023(10) O12 0.0220(11) 0.0230(11) 0.0226(10) 0.0054(10) -0.0005(9) -0.0038(10) 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' F 0.0171 0.0103 '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_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag F1 C2 C3 . . . 109.2(3) no F1 C2 H21 . . . 106.2 no C3 C2 H21 . . . 108.7 no F1 C2 H22 . . . 109.4 no C3 C2 H22 . . . 111.5 no H21 C2 H22 . . . 111.7 no C2 C3 O4 . . . 106.8(2) no C2 C3 C10 . . . 112.8(3) no O4 C3 C10 . . . 109.9(2) no C2 C3 H31 . . . 109.1 no O4 C3 H31 . . . 107.8 no C10 C3 H31 . . . 110.3 no C3 O4 C5 . . . 112.9(2) no O4 C5 O6 . . . 110.4(3) no O4 C5 C7 . . . 110.3(2) no O6 C5 C7 . . . 109.3(2) no O4 C5 H51 . . . 108.0 no O6 C5 H51 . . . 110.8 no C7 C5 H51 . . . 107.9 no C5 O6 H61 . . . 105.5 no C5 C7 O8 . . . 107.6(2) no C5 C7 C9 . . . 110.4(2) no O8 C7 C9 . . . 112.3(2) no C5 C7 H71 . . . 110.3 no O8 C7 H71 . . . 109.4 no C9 C7 H71 . . . 106.9 no C7 O8 H81 . . . 116.5 no C7 C9 C10 . . . 110.5(3) no C7 C9 O12 . . . 112.0(2) no C10 C9 O12 . . . 111.0(2) no C7 C9 H91 . . . 108.1 no C10 C9 H91 . . . 108.0 no O12 C9 H91 . . . 107.0 no C9 C10 C3 . . . 108.4(3) no C9 C10 O11 . . . 109.2(3) no C3 C10 O11 . . . 110.9(3) no C9 C10 H101 . . . 109.5 no C3 C10 H101 . . . 108.1 no O11 C10 H101 . . . 110.7 no C10 O11 H111 . . . 104.6 no C9 O12 H121 . . . 112.3 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag F1 C2 . . 1.412(4) no C2 C3 . . 1.499(4) no C2 H21 . . 0.971 no C2 H22 . . 0.995 no C3 O4 . . 1.448(3) no C3 C10 . . 1.527(4) no C3 H31 . . 0.992 no O4 C5 . . 1.426(4) no C5 O6 . . 1.406(4) no C5 C7 . . 1.524(4) no C5 H51 . . 1.027 no O6 H61 . . 0.843 no C7 O8 . . 1.428(4) no C7 C9 . . 1.522(4) no C7 H71 . . 0.988 no O8 H81 . . 0.824 no C9 C10 . . 1.528(4) no C9 O12 . . 1.430(4) no C9 H91 . . 0.967 no C10 O11 . . 1.430(4) no C10 H101 . . 1.008 no O11 H111 . . 0.838 no O12 H121 . . 0.820 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _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 C2 H21 O12 . . 1_545 0.97 2.60 3.318(4) 131 no C5 H51 O11 . . 2_556 1.03 2.59 3.320(4) 128 no O12 H121 O8 . . 2_466 0.82 1.95 2.769(4) 177 yes O11 H111 O12 . . 3_646 0.84 1.96 2.781(4) 168 yes O6 H61 O4 . . 2_556 0.84 1.91 2.747(4) 174 yes O8 H81 O6 . . 2_466 0.82 1.93 2.739(4) 169 yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 2039732