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#$Date: 2024-04-05 02:07:52 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290891 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/81/7248191.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7248191
loop_
_publ_author_name
'Rashid, Showkat'
'Husain, Ahmad'
'Bhat, Bilal A.'
'Mehta, Goverdhan'
_publ_section_title
;
 Incisive analysis of hydrogen-bonded supramolecular architectures in
 designer polycyclitols: observation of some interesting self-assembly
 patterns
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              1952
_journal_page_last               1961
_journal_paper_doi               10.1039/D4CE00010B
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C11 H12 O8'
_chemical_formula_sum            'C11 H12 O8'
_chemical_formula_weight         272.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc21b19r
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-20 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                98.614(6)
_cell_angle_beta                 105.390(7)
_cell_angle_gamma                105.364(7)
_cell_formula_units_Z            2
_cell_length_a                   7.1276(8)
_cell_length_b                   7.5031(8)
_cell_length_c                   11.3065(13)
_cell_measurement_reflns_used    4418
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      3.08
_cell_volume                     546.17(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.944
_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       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16328
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.678
_diffrn_reflns_theta_min         3.075
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.9731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         1964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+1.2614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1451
_reflns_number_total             1964
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00010b2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7248187--7248191.cif.'
_cod_original_cell_volume        546.16(11)
_cod_database_code               7248191
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.979
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.4298(5) 0.4266(4) 0.1497(3) 0.0353(8) Uani 1 1 d . . . . .
O002 O 0.2984(5) 0.6403(4) 0.2208(3) 0.0354(8) Uani 1 1 d . . . . .
O003 O 0.7396(5) 0.3553(4) 0.3415(3) 0.0405(9) Uani 1 1 d . . . . .
H003 H 0.6498 0.2623 0.2910 0.061 Uiso 1 1 calc R U . . .
O004 O 0.4567(6) 1.0123(4) 0.1795(3) 0.0421(9) Uani 1 1 d . . . . .
H004 H 0.3838 1.0184 0.1116 0.063 Uiso 1 1 calc R U . . .
O005 O 0.7696(6) 1.0305(6) 0.0654(3) 0.0545(11) Uani 1 1 d . . . . .
H005 H 0.8783 1.1172 0.0845 0.082 Uiso 1 1 calc R U . . .
O006 O 0.0889(6) 0.3503(5) 0.1135(4) 0.0577(11) Uani 1 1 d . . . . .
O007 O 0.5108(6) 0.7699(5) 0.4775(3) 0.0514(10) Uani 1 1 d . . . . .
O008 O 1.0027(6) 0.7291(6) 0.4614(4) 0.0570(11) Uani 1 1 d . . . . .
H008 H 1.110(11) 0.703(11) 0.534(7) 0.085 Uiso 1 1 d . U . . .
C009 C 0.5168(6) 0.7429(6) 0.2559(4) 0.0247(9) Uani 1 1 d . . . . .
C00A C 0.6089(6) 0.5802(6) 0.2404(4) 0.0264(9) Uani 1 1 d . . . . .
C00B C 0.5427(7) 0.8630(6) 0.1595(4) 0.0291(10) Uani 1 1 d . . . . .
H00B H 0.4658 0.7818 0.0746 0.035 Uiso 1 1 calc R U . . .
C00C C 0.5865(7) 0.8640(6) 0.3885(4) 0.0330(10) Uani 1 1 d . . . . .
H00C H 0.5917 0.9972 0.3961 0.040 Uiso 1 1 calc R U . . .
C00D C 0.6577(7) 0.5060(6) 0.3608(4) 0.0307(10) Uani 1 1 d . . . . .
H00D H 0.5292 0.4563 0.3788 0.037 Uiso 1 1 calc R U . . .
C00E C 0.7665(7) 0.9414(7) 0.1681(4) 0.0360(11) Uani 1 1 d . . . . .
H00E H 0.8427 1.0360 0.2482 0.043 Uiso 1 1 calc R U . . .
C00F C 0.2595(8) 0.4640(7) 0.1580(5) 0.0372(11) Uani 1 1 d . . . . .
C00G C 0.7825(7) 0.6209(7) 0.1888(4) 0.0346(11) Uani 1 1 d . . . . .
H00G H 0.8427 0.5270 0.1757 0.041 Uiso 1 1 calc R U . . .
C00H C 0.8074(7) 0.6623(7) 0.4748(4) 0.0367(11) Uani 1 1 d . . . . .
H00H H 0.8212 0.6105 0.5501 0.044 Uiso 1 1 calc R U . . .
C00I C 0.8555(7) 0.7845(7) 0.1606(4) 0.0397(12) Uani 1 1 d . . . . .
H00I H 0.9708 0.8023 0.1343 0.048 Uiso 1 1 calc R U . . .
C00J C 0.7266(8) 0.8238(7) 0.4929(4) 0.0394(11) Uani 1 1 d . . . . .
H00J H 0.8150 0.9335 0.5623 0.047 Uiso 1 1 calc R U . . .
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_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.202003367 2020
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00F O001 C00A 108.1(3) . . ?
C00F O002 C009 109.6(3) . . ?
C00D O003 H003 109.5 . . ?
C00B O004 H004 109.5 . . ?
C00E O005 H005 109.5 . . ?
C00J O007 C00C 60.6(3) . . ?
C00H O008 H008 109(4) . . ?
O002 C009 C00C 108.3(3) . . ?
O002 C009 C00B 106.7(3) . . ?
C00C C009 C00B 112.1(3) . . ?
O002 C009 C00A 102.3(3) . . ?
C00C C009 C00A 115.0(3) . . ?
C00B C009 C00A 111.5(3) . . ?
O001 C00A C00G 110.5(3) . . ?
O001 C00A C00D 104.7(3) . . ?
C00G C00A C00D 112.8(3) . . ?
O001 C00A C009 101.1(3) . . ?
C00G C00A C009 114.5(3) . . ?
C00D C00A C009 112.1(3) . . ?
O004 C00B C00E 111.4(4) . . ?
O004 C00B C009 108.8(3) . . ?
C00E C00B C009 111.4(3) . . ?
O004 C00B H00B 108.4 . . ?
C00E C00B H00B 108.4 . . ?
C009 C00B H00B 108.4 . . ?
O007 C00C C00J 59.3(3) . . ?
O007 C00C C009 115.1(4) . . ?
C00J C00C C009 121.4(4) . . ?
O007 C00C H00C 116.2 . . ?
C00J C00C H00C 116.2 . . ?
C009 C00C H00C 116.2 . . ?
O003 C00D C00H 109.6(3) . . ?
O003 C00D C00A 110.1(3) . . ?
C00H C00D C00A 112.2(3) . . ?
O003 C00D H00D 108.3 . . ?
C00H C00D H00D 108.3 . . ?
C00A C00D H00D 108.3 . . ?
O005 C00E C00I 111.7(4) . . ?
O005 C00E C00B 106.5(3) . . ?
C00I C00E C00B 109.6(4) . . ?
O005 C00E H00E 109.7 . . ?
C00I C00E H00E 109.7 . . ?
C00B C00E H00E 109.7 . . ?
O006 C00F O002 123.4(4) . . ?
O006 C00F O001 124.1(4) . . ?
O002 C00F O001 112.6(4) . . ?
C00I C00G C00A 123.0(4) . . ?
C00I C00G H00G 118.5 . . ?
C00A C00G H00G 118.5 . . ?
O008 C00H C00J 109.1(4) . . ?
O008 C00H C00D 111.8(4) . . ?
C00J C00H C00D 110.0(4) . . ?
O008 C00H H00H 108.6 . . ?
C00J C00H H00H 108.6 . . ?
C00D C00H H00H 108.6 . . ?
C00G C00I C00E 124.5(4) . . ?
C00G C00I H00I 117.8 . . ?
C00E C00I H00I 117.8 . . ?
O007 C00J C00C 60.1(3) . . ?
O007 C00J C00H 114.8(4) . . ?
C00C C00J C00H 122.0(4) . . ?
O007 C00J H00J 116.0 . . ?
C00C C00J H00J 116.0 . . ?
C00H C00J H00J 116.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00F 1.340(6) . ?
O001 C00A 1.477(5) . ?
O002 C00F 1.323(6) . ?
O002 C009 1.456(5) . ?
O003 C00D 1.418(5) . ?
O003 H003 0.8200 . ?
O004 C00B 1.429(5) . ?
O004 H004 0.8200 . ?
O005 C00E 1.426(5) . ?
O005 H005 0.8200 . ?
O006 C00F 1.207(6) . ?
O007 C00J 1.437(6) . ?
O007 C00C 1.450(5) . ?
O008 C00H 1.407(6) . ?
O008 H008 1.05(8) . ?
C009 C00C 1.509(6) . ?
C009 C00B 1.532(5) . ?
C009 C00A 1.540(5) . ?
C00A C00G 1.484(6) . ?
C00A C00D 1.536(6) . ?
C00B C00E 1.517(6) . ?
C00B H00B 0.9800 . ?
C00C C00J 1.457(6) . ?
C00C H00C 0.9800 . ?
C00D C00H 1.527(7) . ?
C00D H00D 0.9800 . ?
C00E C00I 1.481(7) . ?
C00E H00E 0.9800 . ?
C00G C00I 1.321(7) . ?
C00G H00G 0.9300 . ?
C00H C00J 1.483(6) . ?
C00H H00H 0.9800 . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9800 . ?
