#------------------------------------------------------------------------------
#$Date: 2019-05-30 03:21:45 +0300 (Thu, 30 May 2019) $
#$Revision: 215593 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/11/1551167.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_1551167
loop_
_publ_author_name
'Zhou, Yue'
'Kan, Liang'
'Eubank, Jarrod F.'
'Li, Guanghua'
'Zhang, Lirong'
'Liu, Yunling'
_publ_section_title
;
 Self-assembly of two robust 3D supramolecular organic frameworks from a
 geometrically non-planar molecule for high gas selectivity performance
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00290A
_journal_year                    2019
_chemical_formula_moiety         'C41 H40 O16'
_chemical_formula_sum            'C41 H40 O16'
_chemical_formula_weight         788.73
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-08-11 deposited with the CCDC.    2019-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   22.670(3)
_cell_length_b                   22.670(3)
_cell_length_c                   16.778(3)
_cell_measurement_reflns_used    4886
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      1.04
_cell_volume                     7467.5(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            35337
_diffrn_reflns_theta_full        25.72
_diffrn_reflns_theta_max         25.72
_diffrn_reflns_theta_min         1.04
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9818
_exptl_absorpt_correction_T_min  0.9757
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4886
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0726
_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/[σ²(Fo²)+(0.1528P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2186
_refine_ls_wR_factor_ref         0.2360
_reflns_number_gt                3422
_reflns_number_total             4886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9sc00290a2.cif
_cod_data_source_block           JLU-SOF3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        7468(2)
_cod_original_sg_symbol_H-M      P-62c
_cod_database_code               1551167
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.02144(8) 0.08965(16) 0.39697(9) 0.0588(6) Uani 1 1 d . . .
H1 H -0.0364 0.0828 0.4426 0.088 Uiso 1 1 calc R . .
O2 O 0.07574(8) 0.14318(14) 0.46151(8) 0.0588(6) Uani 1 1 d . . .
O3 O 0.5332(3) 0.6226(3) 0.3961(3) 0.0577(13) Uani 0.50 1 d PU A 1
H3 H 0.5399 0.6400 0.4405 0.087 Uiso 0.50 1 calc PR A 1
O3' O 0.5030(2) 0.6241(2) 0.3956(3) 0.0455(10) Uani 0.50 1 d PU A 2
H3' H 0.5104 0.6397 0.4410 0.068 Uiso 0.50 1 calc PR A 2
O4 O 0.45590(19) 0.52493(11) 0.46101(11) 0.0840(8) Uani 1 1 d . A .
O5 O 0.50884(17) 0.08868(18) 0.39650(11) 0.0752(8) Uani 1 1 d . B .
H5 H 0.5154 0.0803 0.4421 0.113 Uiso 1 1 calc R . .
O6 O 0.4497(3) 0.1260(3) 0.4619(3) 0.0495(12) Uani 0.50 1 d PU B 1
O6' O 0.4754(3) 0.1555(3) 0.4622(3) 0.0497(12) Uani 0.50 1 d PU B 2
C1 C 0.26264(14) 0.23269(18) 0.2500 0.0244(6) Uani 1 2 d S . .
C2 C 0.29812(19) 0.3058(2) 0.2500 0.0298(6) Uani 1 2 d S . .
C3 C 0.3690(2) 0.33989(15) 0.2500 0.0325(7) Uani 1 2 d S . .
C4 C 0.40431(15) 0.3041(2) 0.2500 0.0324(7) Uani 1 2 d S . .
C5 C 0.37037(19) 0.2345(2) 0.2500 0.0335(7) Uani 1 2 d S . .
C6 C 0.29669(19) 0.19637(16) 0.2500 0.0321(7) Uani 1 2 d S . .
C7 C 0.18682(14) 0.19489(18) 0.2500 0.0275(7) Uani 1 2 d S . .
C8 C 0.15059(11) 0.17812(13) 0.32131(11) 0.0290(5) Uani 1 1 d . . .
H8 H 0.1740 0.1910 0.3695 0.035 Uiso 1 1 calc R . .
C9 C 0.07908(11) 0.14190(14) 0.32116(10) 0.0292(5) Uani 1 1 d . . .
C10 C 0.04448(15) 0.12287(19) 0.2500 0.0288(7) Uani 1 2 d S . .
H10 H -0.0028 0.0968 0.2500 0.035 Uiso 1 2 calc SR . .
C11 C 0.04299(11) 0.12435(15) 0.39889(11) 0.0340(5) Uani 1 1 d . . .
C12 C 0.2584(2) 0.3426(2) 0.2500 0.0451(9) Uani 1 2 d S . .
H12A H 0.2106 0.3100 0.2500 0.068 Uiso 1 2 calc SR . .
H12B H 0.2697 0.3706 0.2033 0.068 Uiso 0.50 1 calc PR . .
H12C H 0.2697 0.3706 0.2967 0.068 Uiso 0.50 1 calc PR . .
C13 C 0.4078(2) 0.41545(16) 0.2500 0.0403(8) Uani 1 2 d S . .
C14 C 0.42492(17) 0.45176(13) 0.32089(13) 0.0449(6) Uani 1 1 d . . .
H14 H 0.4120 0.4283 0.3690 0.054 Uiso 1 1 calc R . .
C15 C 0.4607(2) 0.52207(14) 0.32155(13) 0.0527(7) Uani 1 1 d . A .
C16 C 0.4775(3) 0.55932(18) 0.2500 0.0501(10) Uani 1 2 d S . .
H16 H 0.4988 0.6066 0.2500 0.060 Uiso 1 2 calc SR . .
C17 C 0.4764(2) 0.55732(15) 0.39875(16) 0.0650(9) Uani 1 1 d . . .
C18 C 0.48199(17) 0.3444(3) 0.2500 0.0525(11) Uani 1 2 d S . .
H18A H 0.4973 0.3923 0.2500 0.079 Uiso 1 2 calc SR . .
H18B H 0.4988 0.3332 0.2033 0.079 Uiso 0.50 1 calc PR . .
H18C H 0.4988 0.3332 0.2967 0.079 Uiso 0.50 1 calc PR . .
C19 C 0.4078(2) 0.1957(2) 0.2500 0.0360(7) Uani 1 2 d S . .
C20 C 0.42438(16) 0.17609(18) 0.32051(13) 0.0445(6) Uani 1 1 d . . .
H20 H 0.4120 0.1873 0.3685 0.053 Uiso 1 1 calc R . .
C21 C 0.45915(17) 0.14003(19) 0.32158(13) 0.0439(6) Uani 1 1 d . B .
C22 C 0.4780(3) 0.1226(3) 0.2500 0.0505(10) Uani 1 2 d S . .
H22 H 0.5025 0.0998 0.2500 0.061 Uiso 1 2 calc SR . .
C23 C 0.4761(2) 0.1209(3) 0.39839(15) 0.0642(9) Uani 1 1 d . . .
C24 C 0.2592(2) 0.12110(17) 0.2500 0.0436(9) Uani 1 2 d S . .
H24A H 0.2911 0.1049 0.2500 0.065 Uiso 1 2 calc SR . .
H24B H 0.2311 0.1048 0.2033 0.065 Uiso 0.50 1 calc PR . .
H24C H 0.2311 0.1048 0.2967 0.065 Uiso 0.50 1 calc PR . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C11 O1 H1 109.5 . .
C17 O3 H3 109.5 . .
C17 O3' H3' 109.5 . .
C23 O5 H5 109.5 . .
C6 C1 C2 122.0(2) . .
C6 C1 C7 119.0(3) . .
C2 C1 C7 118.9(3) . .
C3 C2 C1 117.8(3) . .
C3 C2 C12 122.5(3) . .
C1 C2 C12 119.7(3) . .
C2 C3 C4 121.1(3) . .
C2 C3 C13 119.6(4) . .
C4 C3 C13 119.3(4) . .
C5 C4 C3 121.0(3) . .
C5 C4 C18 120.4(4) . .
C3 C4 C18 118.6(4) . .
C4 C5 C6 120.4(3) . .
C4 C5 C19 121.4(3) . .
C6 C5 C19 118.2(4) . .
C1 C6 C5 117.7(3) . .
C1 C6 C24 121.2(3) . .
C5 C6 C24 121.1(4) . .
C8 C7 C8 118.5(2) 4 .
C8 C7 C1 120.73(12) 4 .
C8 C7 C1 120.73(12) . .
C7 C8 C9 120.61(17) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C10 C9 C8 119.73(18) . .
C10 C9 C11 121.9(2) . .
C8 C9 C11 118.41(16) . .
C9 C10 C9 120.7(3) . 4
C9 C10 H10 119.7 . .
C9 C10 H10 119.7 4 .
O2 C11 O1 122.98(18) . .
O2 C11 C9 120.01(19) . .
O1 C11 C9 117.01(17) . .
C2 C12 H12A 109.5 . .
C2 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C2 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C14 118.1(3) . 4
C14 C13 C3 120.91(15) . .
C14 C13 C3 120.91(15) 4 .
C15 C14 C13 121.4(2) . .
C15 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C14 C15 C16 120.8(2) . .
C14 C15 C17 118.5(2) . .
C16 C15 C17 120.4(3) . .
C15 C16 C15 117.2(3) 4 .
C15 C16 H16 121.4 4 .
C15 C16 H16 121.4 . .
O4 C17 O3' 122.6(3) . .
O4 C17 O3 122.3(3) . .
O3' C17 O3 29.8(2) . .
O4 C17 C15 120.6(3) . .
O3' C17 C15 115.9(3) . .
O3 C17 C15 113.2(3) . .
C4 C18 H18A 109.5 . .
C4 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C4 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C20 118.1(3) 4 .
C20 C19 C5 120.94(14) 4 .
C20 C19 C5 120.94(14) . .
C19 C20 C21 121.7(2) . .
C19 C20 H20 119.2 . .
C21 C20 H20 119.2 . .
C20 C21 C22 119.9(2) . .
C20 C21 C23 119.6(2) . .
C22 C21 C23 120.5(2) . .
C21 C22 C21 118.7(3) . 4
C21 C22 H22 120.7 . .
C21 C22 H22 120.7 4 .
O6 C23 O5 121.0(3) . .
O6 C23 O6' 28.0(2) . .
O5 C23 O6' 122.6(3) . .
O6 C23 C21 120.5(3) . .
O5 C23 C21 117.4(2) . .
O6' C23 C21 116.6(3) . .
C6 C24 H24A 109.5 . .
C6 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C6 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C11 1.267(3) .
O1 H1 0.8200 .
O2 C11 1.233(2) .
O3 C17 1.394(6) .
O3 H3 0.8200 .
O3' C17 1.322(5) .
O3' H3' 0.8200 .
O4 C17 1.227(3) .
O5 C23 1.275(3) .
O5 H5 0.8200 .
O6 C23 1.256(5) .
O6' C23 1.333(6) .
C1 C6 1.382(5) .
C1 C2 1.436(5) .
C1 C7 1.489(4) .
C2 C3 1.391(5) .
C2 C12 1.502(4) .
C3 C4 1.396(6) .
C3 C13 1.484(4) .
C4 C5 1.366(6) .
C4 C18 1.525(4) .
C5 C6 1.447(5) .
C5 C19 1.499(4) .
C6 C24 1.478(4) .
C7 C8 1.392(2) 4
C7 C8 1.392(2) .
C8 C9 1.404(3) .
C8 H8 0.9300 .
C9 C10 1.374(2) .
C9 C11 1.484(2) .
C10 C9 1.374(2) 4
C10 H10 0.9300 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.387(3) .
C13 C14 1.387(3) 4
C14 C15 1.380(4) .
C14 H14 0.9300 .
C15 C16 1.406(3) .
C15 C17 1.469(3) .
C16 C15 1.406(3) 4
C16 H16 0.9300 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.380(3) 4
C19 C20 1.380(3) .
C20 C21 1.391(3) .
C20 H20 0.9300 .
C21 C22 1.396(3) .
C21 C23 1.471(3) .
C22 C21 1.396(3) 4
C22 H22 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.82 1.79 2.605(2) 174.9 9_556
O3 H3 O6 0.82 1.80 2.615(7) 177.2 9_666
O3' H3' O6' 0.82 1.81 2.630(6) 174.3 9_666
O5 H5 O4 0.82 1.82 2.628(3) 170.9 9_656
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 7 0 ' '
2 -0.005 0.270 -0.022 3919 1065 ' '
3 0.000 0.000 0.500 7 0 ' '
