#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/96/2209684.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_2209684
loop_
_publ_author_name
'Arnaud Bonnet'
'William Jones'
'W. D. Samuel Motherwell'
_publ_section_title
;
 allo-Inositol
;
_journal_coeditor_code           WN2031
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2578
_journal_page_last               o2579
_journal_paper_doi               10.1107/S1600536806019817
_journal_volume                  62
_journal_year                    2006
_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            allo-inositol
_chemical_name_systematic
;
hexahydroxycyclohexane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.142(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9520(2)
_cell_length_b                   11.3145(6)
_cell_length_c                   12.7326(6)
_cell_measurement_reflns_used    8271
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     713.26(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'MERCURY (Version 1.4; Macrae et al., 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'thin-slice ω and φ'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5743
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         3.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1627
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0508P)²+0.2778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                1387
_reflns_number_total             1627
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn2031.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209684
_cod_database_fobs_code          2209684
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.58505(18) 0.10025(9) 0.42187(7) 0.0175(2) Uani d D 1
H H1 0.622(4) 0.0302(16) 0.4147(15) 0.041(2) Uiso d D 1
C C1 0.2986(3) 0.11545(11) 0.40831(10) 0.0144(3) Uani d . 1
H H1A 0.2090 0.0363 0.4105 0.0158(15) Uiso calc R 1
O O2 0.2568(2) 0.13354(8) 0.59619(7) 0.0167(2) Uani d D 1
H H2 0.112(4) 0.1375(18) 0.6268(16) 0.041(2) Uiso d D 1
C C2 0.1944(2) 0.19153(11) 0.49771(9) 0.0137(3) Uani d . 1
H H2A -0.0064 0.1981 0.4898 0.0158(15) Uiso calc R 1
O O3 0.2171(2) 0.38616(8) 0.57924(7) 0.0204(3) Uani d D 1
H H3 0.306(4) 0.3661(18) 0.6344(15) 0.041(2) Uiso d D 1
C C3 0.3147(3) 0.31563(11) 0.49478(9) 0.0148(3) Uani d . 1
H H3A 0.5160 0.3103 0.5003 0.0158(15) Uiso calc R 1
O O4 -0.05263(19) 0.38676(9) 0.38074(8) 0.0201(2) Uani d D 1
H H4 -0.100(4) 0.4524(16) 0.4050(16) 0.041(2) Uiso d D 1
C C4 0.2332(3) 0.37526(12) 0.39100(10) 0.0160(3) Uani d . 1
H H4A 0.3170 0.4556 0.3885 0.0158(15) Uiso calc R 1
O O5 0.2820(2) 0.35459(9) 0.20083(7) 0.0207(2) Uani d D 1
H H5 0.113(4) 0.3447(17) 0.1893(16) 0.041(2) Uiso d D 1
C C5 0.3387(3) 0.30110(12) 0.30029(10) 0.0165(3) Uani d . 1
H H5A 0.5398 0.2990 0.3089 0.0158(15) Uiso calc R 1
O O6 -0.03399(19) 0.16142(9) 0.26888(7) 0.0193(2) Uani d D 1
H H6 -0.133(4) 0.1621(17) 0.3195(15) 0.041(2) Uiso d D 1
C C6 0.2426(3) 0.17232(12) 0.30083(9) 0.0159(3) Uani d . 1
H H6A 0.3520 0.1284 0.2484 0.0158(15) 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 0.0142(5) 0.0162(5) 0.0222(5) 0.0024(4) 0.0009(4) 0.0007(4)
C1 0.0140(6) 0.0132(6) 0.0159(6) 0.0000(5) 0.0007(5) 0.0002(4)
O2 0.0184(5) 0.0189(5) 0.0128(4) 0.0022(4) 0.0018(3) 0.0023(3)
C2 0.0139(6) 0.0142(6) 0.0130(6) 0.0005(5) -0.0006(4) 0.0014(4)
O3 0.0267(5) 0.0172(5) 0.0173(5) 0.0065(4) -0.0020(4) -0.0041(4)
C3 0.0164(6) 0.0126(6) 0.0154(6) 0.0015(5) -0.0008(5) -0.0017(4)
O4 0.0164(5) 0.0182(5) 0.0255(5) 0.0033(4) -0.0027(4) -0.0015(4)
C4 0.0155(6) 0.0140(6) 0.0185(6) -0.0011(5) -0.0009(5) 0.0016(5)
O5 0.0198(5) 0.0247(6) 0.0176(5) -0.0008(4) 0.0006(4) 0.0073(4)
C5 0.0155(6) 0.0181(7) 0.0158(6) -0.0004(5) -0.0004(5) 0.0037(5)
O6 0.0167(5) 0.0248(5) 0.0162(5) -0.0019(4) -0.0008(3) 0.0001(4)
C6 0.0165(6) 0.0179(7) 0.0134(6) 0.0004(5) 0.0006(5) 0.0001(5)
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 0.0016 '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 0.0060 '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 108.9(15)
O1 C1 C2 109.03(10)
O1 C1 C6 108.58(10)
C2 C1 C6 111.81(10)
O1 C1 H1A 109.1
C2 C1 H1A 109.1
C6 C1 H1A 109.1
C2 O2 H2 102.3(15)
O2 C2 C1 108.79(10)
O2 C2 C3 111.26(10)
C1 C2 C3 111.28(10)
O2 C2 H2A 108.5
C1 C2 H2A 108.5
C3 C2 H2A 108.5
C3 O3 H3 107.1(14)
O3 C3 C2 110.92(10)
O3 C3 C4 108.41(10)
C2 C3 C4 109.30(10)
O3 C3 H3A 109.4
C2 C3 H3A 109.4
C4 C3 H3A 109.4
C4 O4 H4 109.2(15)
O4 C4 C5 109.56(10)
O4 C4 C3 111.33(10)
C5 C4 C3 108.80(10)
O4 C4 H4A 109.0
C5 C4 H4A 109.0
C3 C4 H4A 109.0
C5 O5 H5 105.8(14)
O5 C5 C4 111.95(10)
O5 C5 C6 110.59(10)
C4 C5 C6 114.06(10)
O5 C5 H5A 106.6
C4 C5 H5A 106.6
C6 C5 H5A 106.6
C6 O6 H6 111.2(15)
O6 C6 C1 111.98(10)
O6 C6 C5 112.17(10)
C1 C6 C5 110.63(10)
O6 C6 H6A 107.3
C1 C6 H6A 107.3
C5 C6 H6A 107.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.4357(15)
O1 H1 0.819(17)
C1 C2 1.5253(17)
C1 C6 1.5325(17)
C1 H1A 1.0000
O2 C2 1.4432(15)
O2 H2 0.823(18)
C2 C3 1.5259(18)
C2 H2A 1.0000
O3 C3 1.4309(15)
O3 H3 0.853(18)
C3 C4 1.5305(17)
C3 H3A 1.0000
O4 C4 1.4248(15)
O4 H4 0.839(17)
C4 C5 1.5281(18)
C4 H4A 1.0000
O5 C5 1.4265(15)
O5 H5 0.855(18)
C5 C6 1.5329(18)
C5 H5A 1.0000
O6 C6 1.4263(16)
O6 H6 0.817(17)
C6 H6A 1.0000
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
O1 H1 O2 3_656 0.819(18) 1.953(18) 2.7695(14) 174(2) yes
O2 H2 O5 4_566 0.823(18) 1.906(19) 2.7289(14) 179(2) yes
O3 H3 O6 4_666 0.853(18) 1.897(18) 2.7423(13) 171(2) yes
O4 H4 O3 3_566 0.839(17) 1.929(18) 2.7461(14) 164(2) yes
O5 H5 O2 4_565 0.855(18) 2.119(19) 2.9014(14) 151.9(19) yes
O6 H6 O1 1_455 0.817(17) 2.053(18) 2.8248(13) 157.5(19) yes
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 -59.22(12)
C6 C1 C2 O2 -179.29(10)
O1 C1 C2 C3 63.71(13)
C6 C1 C2 C3 -56.37(14)
O2 C2 C3 O3 -58.16(13)
C1 C2 C3 O3 -179.65(10)
O2 C2 C3 C4 -177.64(10)
C1 C2 C3 C4 60.87(13)
O3 C3 C4 O4 -59.66(13)
C2 C3 C4 O4 61.36(13)
O3 C3 C4 C5 179.51(10)
C2 C3 C4 C5 -59.48(13)
O4 C4 C5 O5 61.06(13)
C3 C4 C5 O5 -177.02(10)
O4 C4 C5 C6 -65.47(13)
C3 C4 C5 C6 56.45(14)
O1 C1 C6 O6 164.10(10)
C2 C1 C6 O6 -75.56(13)
O1 C1 C6 C5 -69.97(12)
C2 C1 C6 C5 50.37(14)
O5 C5 C6 O6 -53.13(13)
C4 C5 C6 O6 74.11(13)
O5 C5 C6 C1 -178.95(10)
C4 C5 C6 C1 -51.71(14)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 868
