#------------------------------------------------------------------------------ #$Date: 2017-10-13 11:03:29 +0300 (Fri, 13 Oct 2017) $ #$Revision: 201974 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/21/21/2212154.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_2212154 loop_ _publ_author_name 'Khan, Uzma' 'Qureshi, Rizwana A.' 'Saeed, Sadaf' 'Bond, Andrew D.' _publ_section_title ; An orthorhombic polymorph of myo-inositol ; _journal_coeditor_code FL2082 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o530 _journal_page_last o532 _journal_paper_doi 10.1107/S1600536806056339 _journal_volume 63 _journal_year 2007 _chemical_formula_iupac 'C6 H12 O6' _chemical_formula_moiety 'C6 H12 O6' _chemical_formula_sum 'C6 H12 O6' _chemical_formula_weight 180.16 _chemical_name_common 'orthorhombic myo-inositol' _chemical_name_systematic myo-inositol _space_group_IT_number 33 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.5485(5) _cell_length_b 6.6177(3) _cell_length_c 10.3714(5) _cell_measurement_reflns_used 1832 _cell_measurement_temperature 180(2) _cell_measurement_theta_max 21.90 _cell_measurement_theta_min 3.65 _cell_volume 723.99(6) _computing_cell_refinement 'SAINT (Bruker, 2003)' _computing_data_collection 'APEX2 (Bruker--Nonius, 2004)' _computing_data_reduction SAINT _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Bruker, 2000)' _diffrn_ambient_temperature 180(2) _diffrn_measured_fraction_theta_full 0.960 _diffrn_measured_fraction_theta_max 0.960 _diffrn_measurement_device_type 'Bruker--Nonius X8 APEX-II CCD' _diffrn_measurement_method 'thin-slice \w and \f scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0347 _diffrn_reflns_av_sigmaI/netI 0.0314 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 5306 _diffrn_reflns_theta_full 25.62 _diffrn_reflns_theta_max 25.62 _diffrn_reflns_theta_min 3.63 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.150 _exptl_absorpt_correction_T_max 0.993 _exptl_absorpt_correction_T_min 0.844 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2003)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.653 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 384 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.140 _refine_diff_density_min -0.162 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.990 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 133 _refine_ls_number_reflns 695 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.989 _refine_ls_R_factor_all 0.0319 _refine_ls_R_factor_gt 0.0227 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0469 _refine_ls_wR_factor_ref 0.0483 _reflns_number_gt 582 _reflns_number_total 695 _reflns_threshold_expression I>2\s(I) _cod_data_source_file fl2082.cif _cod_data_source_block I _cod_database_code 2212154 _cod_database_fobs_code 2212154 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy O O1 0.58098(13) 0.6356(2) 0.47249(17) 0.0214(4) Uani d . 1 H H1 0.604(2) 0.552(5) 0.416(3) 0.038(9) Uiso d . 1 O O2 0.52090(15) 1.0499(2) 0.47891(16) 0.0182(4) Uani d . 1 H H2 0.577(3) 1.064(4) 0.533(3) 0.027(8) Uiso d . 1 O O3 0.38845(14) 1.0352(2) 0.71834(18) 0.0205(4) Uani d . 1 H H3 0.398(3) 1.016(5) 0.793(4) 0.051(11) Uiso d . 1 O O4 0.31679(14) 0.6488(2) 0.81288(14) 0.0190(4) Uani d . 1 H H4 0.255(2) 0.708(4) 0.846(3) 0.022(7) Uiso d . 1 O O5 0.24018(15) 0.3632(2) 0.62324(16) 0.0228(4) Uani d . 1 H H5 0.276(2) 0.266(5) 0.655(3) 0.036(9) Uiso d . 1 O O6 0.38171(15) 0.3677(3) 0.38748(16) 0.0196(4) Uani d . 1 H H6 0.433(3) 0.303(4) 0.418(3) 0.037(10) Uiso d . 1 C C1 0.45850(19) 0.7041(3) 0.4351(2) 0.0167(5) Uani d . 1 H H1A 0.4591 0.7355 0.3408 0.020 Uiso calc R 1 C C2 0.42973(19) 0.8957(3) 0.5098(2) 0.0147(5) Uani d . 1 H H2A 0.3447 0.9452 0.4812 0.018 Uiso calc R 1 C C3 0.4214(2) 0.8519(3) 0.6521(2) 0.0140(5) Uani d . 1 H H3A 0.5054 0.8022 0.6839 0.017 Uiso calc R 1 C C4 0.32018(19) 0.6924(3) 0.6782(2) 0.0143(5) Uani d . 1 H H4A 0.2359 0.7475 0.6516 0.017 Uiso calc R 1 C C5 0.3448(2) 0.4985(3) 0.6043(2) 0.0160(5) Uani d . 1 H H5A 0.4246 0.4341 0.6364 0.019 Uiso calc R 1 C C6 0.35745(18) 0.5446(3) 0.4619(2) 0.0160(5) Uani d . 1 H H6A 0.2744 0.6010 0.4323 0.019 Uiso calc R 1 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 O1 0.0140(8) 0.0243(9) 0.0260(10) 0.0025(7) -0.0005(7) -0.0108(8) O2 0.0199(8) 0.0173(9) 0.0175(9) -0.0052(7) -0.0024(8) 0.0039(8) O3 0.0304(9) 0.0162(9) 0.0150(11) 0.0023(6) 0.0011(7) -0.0018(9) O4 0.0216(9) 0.0204(9) 0.0151(9) 0.0065(7) 0.0058(7) 0.0039(7) O5 0.0204(9) 0.0169(9) 0.0310(10) -0.0059(7) -0.0019(7) 0.0062(7) O6 0.0191(9) 0.0155(9) 0.0241(10) 0.0018(7) -0.0051(8) -0.0056(8) C1 0.0167(11) 0.0186(12) 0.0147(12) 0.0002(9) -0.0002(10) -0.0007(10) C2 0.0124(11) 0.0148(11) 0.0168(13) -0.0022(9) -0.0006(9) 0.0017(10) C3 0.0167(12) 0.0115(11) 0.0138(14) 0.0020(9) -0.0004(9) -0.0015(10) C4 0.0142(11) 0.0173(11) 0.0113(11) 0.0015(8) -0.0002(10) 0.0038(10) C5 0.0130(10) 0.0130(11) 0.0220(13) -0.0010(9) -0.0001(9) 0.0038(10) C6 0.0160(11) 0.0122(12) 0.0199(14) 0.0014(9) -0.0027(10) -0.0020(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0000 'International Tables Vol C Tables 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 C1 O1 H1 106.2(18) C2 O2 H2 114.3(19) C3 O3 H3 107(2) C4 O4 H4 109.2(18) C5 O5 H5 100.8(19) C6 O6 H6 112(2) O1 C1 C2 107.96(17) O1 C1 C6 111.39(17) C2 C1 C6 110.21(17) O1 C1 H1A 109.1 C2 C1 H1A 109.1 C6 C1 H1A 109.1 O2 C2 C3 113.17(17) O2 C2 C1 110.22(16) C3 C2 C1 110.54(17) O2 C2 H2A 107.6 C3 C2 H2A 107.6 C1 C2 H2A 107.6 O3 C3 C2 108.64(17) O3 C3 C4 109.25(16) C2 C3 C4 110.34(17) O3 C3 H3A 109.5 C2 C3 H3A 109.5 C4 C3 H3A 109.5 O4 C4 C5 109.13(16) O4 C4 C3 109.34(16) C5 C4 C3 112.04(17) O4 C4 H4A 108.8 C5 C4 H4A 108.8 C3 C4 H4A 108.8 O5 C5 C6 109.09(19) O5 C5 C4 109.06(17) C6 C5 C4 109.71(17) O5 C5 H5A 109.7 C6 C5 H5A 109.7 C4 C5 H5A 109.7 O6 C6 C5 112.23(17) O6 C6 C1 110.11(17) C5 C6 C1 112.26(17) O6 C6 H6A 107.3 C5 C6 H6A 107.3 C1 C6 H6A 107.3 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C1 1.423(3) O1 H1 0.84(3) O2 C2 1.438(2) O2 H2 0.82(3) O3 C3 1.437(3) O3 H3 0.79(4) O4 C4 1.427(3) O4 H4 0.84(3) O5 C5 1.435(3) O5 H5 0.82(3) O6 C6 1.425(3) O6 H6 0.76(3) C1 C2 1.517(3) C1 C6 1.525(3) C1 H1A 1.000 C2 C3 1.507(3) C2 H2A 1.000 C3 C4 1.526(3) C3 H3A 1.000 C4 C5 1.518(3) C4 H4A 1.000 C5 C6 1.514(3) C5 H5A 1.000 C6 H6A 1.000 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 O1 H1 O4 2_664 0.84(3) 1.90(3) 2.729(2) 168(3) O2 H2 O5 3_565 0.82(3) 2.02(3) 2.815(3) 164(3) O3 H3 O2 2_675 0.79(4) 2.15(4) 2.921(3) 163(3) O4 H4 O6 4 0.84(3) 1.84(3) 2.661(2) 168(3) O5 H5 O3 1_545 0.82(3) 2.04(3) 2.852(3) 172(3) O6 H6 O2 1_545 0.76(3) 2.02(3) 2.735(2) 158(3) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion O1 C1 C2 O2 61.4(2) C6 C1 C2 O2 -176.75(17) O1 C1 C2 C3 -64.5(2) C6 C1 C2 C3 57.4(2) O2 C2 C3 O3 58.4(2) C1 C2 C3 O3 -177.41(15) O2 C2 C3 C4 178.15(15) C1 C2 C3 C4 -57.7(2) O3 C3 C4 O4 -62.4(2) C2 C3 C4 O4 178.19(17) O3 C3 C4 C5 176.44(18) C2 C3 C4 C5 57.1(2) O4 C4 C5 O5 64.3(2) C3 C4 C5 O5 -174.41(19) O4 C4 C5 C6 -176.23(17) C3 C4 C5 C6 -55.0(2) O5 C5 C6 O6 -61.0(2) C4 C5 C6 O6 179.56(16) O5 C5 C6 C1 174.32(16) C4 C5 C6 C1 54.9(2) O1 C1 C6 O6 -62.6(2) C2 C1 C6 O6 177.57(17) O1 C1 C6 C5 63.2(2) C2 C1 C6 C5 -56.6(2) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 868