#------------------------------------------------------------------------------
#$Date: 2019-05-04 01:24:17 +0300 (Sat, 04 May 2019) $
#$Revision: 214923 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/33/7123386.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_7123386
loop_
_publ_author_name
'Hu, Han'
'Zhu, Jiaxing'
'Yang, Feilong'
'Chen, Zhenxia'
'Deng, Mingli'
'Weng, Linhong'
'Ling, Yun'
'Zhou, Yaming'
_publ_section_title
;
 A robust etb-type metal-organic framework showing polarity-exclusive
 adsorption of acetone over methanol for their azeotropic mixture.
;
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/c9cc02439e
_journal_year                    2019
_chemical_formula_moiety         'C20 H16 O10 Zn2, H2 O'
_chemical_formula_sum            'C20 H18 O11 Zn2'
_chemical_formula_weight         565.08
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-03-28 deposited with the CCDC.    2019-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   27.684(5)
_cell_length_b                   27.684(5)
_cell_length_c                   18.006(5)
_cell_measurement_reflns_used    8044
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.42
_cell_volume                     11951(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19981
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.194
_diffrn_reflns_theta_max         25.194
_diffrn_reflns_theta_min         1.414
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.855
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       rod
_exptl_crystal_F_000             5148
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4788
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0750P)²+0.3575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3868
_reflns_number_total             4788
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02439e2.cif
_cod_data_source_block           1
_cod_database_code               7123386
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Zn1 Zn 0.35748(2) 0.27915(2) 0.41388(2) 0.02691(14) Uani 1 1 d . .
Zn2 Zn 0.34253(2) 0.34310(2) 0.23173(2) 0.02848(14) Uani 1 1 d . .
C1 C 0.39017(13) 0.26773(13) 0.2742(2) 0.0299(7) Uani 1 1 d . .
C2 C 0.40194(13) 0.23916(13) 0.21229(18) 0.0281(7) Uani 1 1 d . .
C3 C 0.41534(13) 0.26332(14) 0.1419(2) 0.0327(8) Uani 1 1 d . .
H3 H 0.419097 0.298278 0.134458 0.039 Uiso 1 1 calc R U
C4 C 0.42310(14) 0.23585(14) 0.08317(19) 0.0319(8) Uani 1 1 d . .
C5 C 0.41554(14) 0.18285(14) 0.09318(19) 0.0312(7) Uani 1 1 d . .
H5 H 0.418358 0.163172 0.053155 0.037 Uiso 1 1 calc R U
C6 C 0.40364(13) 0.15941(13) 0.16425(18) 0.0268(7) Uani 1 1 d . .
C7 C 0.39758(14) 0.18768(13) 0.22353(19) 0.0292(7) Uani 1 1 d . .
H7 H 0.390578 0.172134 0.270831 0.035 Uiso 1 1 calc R U
C8 C 0.39468(13) 0.10223(14) 0.17443(19) 0.0291(7) Uani 1 1 d . .
C9 C 0.4509(2) 0.2399(2) -0.0453(2) 0.0662(13) Uani 1 1 d . U
H9A H 0.417606 0.207398 -0.063834 0.079 Uiso 1 1 calc R U
H9B H 0.477240 0.228380 -0.029867 0.079 Uiso 1 1 calc R U
C10 C 0.4761(3) 0.2836(3) -0.1046(3) 0.0910(19) Uani 1 1 d . U
H10A H 0.450755 0.296474 -0.116965 0.136 Uiso 1 1 calc R U
H10B H 0.483229 0.267892 -0.147986 0.136 Uiso 1 1 calc R U
H10C H 0.510520 0.314265 -0.086930 0.136 Uiso 1 1 calc R U
C11 C 0.26496(14) 0.29919(14) 0.4184(2) 0.0326(8) Uani 1 1 d . .
C12 C 0.20729(14) 0.28301(14) 0.39422(19) 0.0313(8) Uani 1 1 d . .
C13 C 0.17664(14) 0.30158(14) 0.43325(19) 0.0324(8) Uani 1 1 d . .
H13 H 0.191651 0.323918 0.475056 0.039 Uiso 1 1 calc R U
C14 C 0.12370(15) 0.28665(14) 0.40958(19) 0.0333(8) Uani 1 1 d . .
C15 C 0.10079(16) 0.25260(17) 0.3482(2) 0.0431(9) Uani 1 1 d . .
H15 H 0.064522 0.241607 0.333519 0.052 Uiso 1 1 calc R U
C16 C 0.13206(17) 0.23498(19) 0.3086(2) 0.0491(10) Uani 1 1 d . .
C17 C 0.18509(15) 0.24986(15) 0.3325(2) 0.0383(9) Uani 1 1 d . .
H17 H 0.205900 0.237395 0.306759 0.046 Uiso 1 1 calc R U
C18 C 0.09016(14) 0.30707(14) 0.4500(2) 0.0342(8) Uani 1 1 d . .
C19 C 0.0687(3) 0.2035(4) 0.2032(5) 0.145(4) Uani 1 1 d . U
H19A H 0.069022 0.238218 0.211855 0.174 Uiso 1 1 calc R U
H19B H 0.033083 0.173240 0.220228 0.174 Uiso 1 1 calc R U
C20 C 0.0744(5) 0.1968(8) 0.1200(7) 0.342(13) Uani 1 1 d . U
H20A H 0.044272 0.197034 0.094031 0.512 Uiso 1 1 calc R U
H20B H 0.109274 0.227029 0.102660 0.512 Uiso 1 1 calc R U
H20C H 0.073344 0.162066 0.111030 0.512 Uiso 1 1 calc R U
O1 O 0.37694(10) 0.24294(10) 0.33571(13) 0.0366(6) Uani 1 1 d . .
O2 O 0.39391(10) 0.31387(10) 0.26240(14) 0.0372(6) Uani 1 1 d . .
O3 O 0.39915(11) 0.08732(10) 0.23974(13) 0.0371(6) Uani 1 1 d . .
O4 O 0.38348(10) 0.07164(9) 0.11888(13) 0.0338(5) Uani 1 1 d . .
O5 O 0.28926(10) 0.27763(12) 0.38412(15) 0.0474(7) Uani 1 1 d . .
O6 O 0.28585(10) 0.33281(10) 0.47162(14) 0.0397(6) Uani 1 1 d . .
O7 O 0.11189(11) 0.33609(12) 0.50742(15) 0.0463(7) Uani 1 1 d . .
O8 O 0.04331(10) 0.29500(11) 0.42342(15) 0.0427(7) Uani 1 1 d . .
O9 O 0.43706(11) 0.26387(11) 0.01686(13) 0.0411(6) Uani 1 1 d . .
O10 O 0.11313(15) 0.20343(18) 0.2460(2) 0.0920(14) Uani 1 1 d . .
O11 O 0.39144(14) 0.40320(12) 0.30722(17) 0.0545(8) Uani 1 1 d D .
H11A H 0.4070(19) 0.3932(19) 0.337(2) 0.073(17) Uiso 1 1 d D .
H11B H 0.383(2) 0.4268(19) 0.313(3) 0.12(2) Uiso 1 1 d D .
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'
Zn Zn 0.2839 1.4301 '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
O7 Zn1 O5 105.77(12) 11_556 .
O7 Zn1 O1 100.25(11) 11_556 .
O5 Zn1 O1 107.73(11) . .
O7 Zn1 O3 120.65(11) 11_556 17
O5 Zn1 O3 113.23(11) . 17
O1 Zn1 O3 107.90(10) . 17
O6 Zn2 O8 100.23(11) 9_554 16
O6 Zn2 O2 98.67(10) 9_554 .
O8 Zn2 O2 158.23(11) 16 .
O6 Zn2 O4 111.95(10) 9_554 13
O8 Zn2 O4 96.33(10) 16 13
O2 Zn2 O4 86.51(10) . 13
O6 Zn2 O11 100.09(13) 9_554 .
O8 Zn2 O11 85.71(12) 16 .
O2 Zn2 O11 80.40(11) . .
O4 Zn2 O11 146.88(12) 13 .
O2 C1 O1 124.1(3) . .
O2 C1 C2 119.2(3) . .
O1 C1 C2 116.7(3) . .
C7 C2 C3 119.5(3) . .
C7 C2 C1 120.4(3) . .
C3 C2 C1 120.0(3) . .
C4 C3 C2 120.6(3) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
O9 C4 C3 115.7(3) . .
O9 C4 C5 124.3(3) . .
C3 C4 C5 120.0(3) . .
C4 C5 C6 119.1(3) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C7 C6 C5 120.7(3) . .
C7 C6 C8 120.3(3) . .
C5 C6 C8 118.9(3) . .
C6 C7 C2 119.8(3) . .
C6 C7 H7 120.1 . .
C2 C7 H7 120.1 . .
O4 C8 O3 123.6(3) . .
O4 C8 C6 118.5(3) . .
O3 C8 C6 117.9(3) . .
O9 C9 C10 107.7(4) . .
O9 C9 H9A 110.2 . .
C10 C9 H9A 110.2 . .
O9 C9 H9B 110.2 . .
C10 C9 H9B 110.2 . .
H9A C9 H9B 108.5 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O6 C11 O5 124.5(3) . .
O6 C11 C12 118.2(3) . .
O5 C11 C12 117.3(3) . .
C17 C12 C13 120.4(3) . .
C17 C12 C11 119.4(3) . .
C13 C12 C11 120.2(3) . .
C14 C13 C12 119.3(3) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C13 C14 C15 120.6(3) . .
C13 C14 C18 120.3(3) . .
C15 C14 C18 119.1(3) . .
C14 C15 C16 119.8(3) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
O10 C16 C17 117.4(3) . .
O10 C16 C15 123.0(4) . .
C17 C16 C15 119.6(4) . .
C12 C17 C16 120.3(3) . .
C12 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
O8 C18 O7 125.4(3) . .
O8 C18 C14 117.7(3) . .
O7 C18 C14 116.8(3) . .
O10 C19 C20 112.4(6) . .
O10 C19 H19A 109.1 . .
C20 C19 H19A 109.1 . .
O10 C19 H19B 109.1 . .
C20 C19 H19B 109.1 . .
H19A C19 H19B 107.9 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C1 O1 Zn1 115.7(2) . .
C1 O2 Zn2 137.5(2) . .
C8 O3 Zn1 119.3(2) . 18_545
C8 O4 Zn2 131.4(2) . 13
C11 O5 Zn1 126.7(2) . .
C11 O6 Zn2 134.0(2) . 5
C18 O7 Zn1 130.0(2) . 12_556
C18 O8 Zn2 135.8(2) . 16
C4 O9 C9 118.6(3) . .
C16 O10 C19 119.6(4) . .
Zn2 O11 H11A 114(3) . .
Zn2 O11 H11B 114(4) . .
H11A O11 H11B 127(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.942(3) 11_556
Zn1 O5 1.943(2) .
Zn1 O1 1.954(2) .
Zn1 O3 1.959(2) 17
Zn2 O6 1.981(3) 9_554
Zn2 O8 1.983(2) 16
Zn2 O2 2.033(2) .
Zn2 O4 2.043(2) 13
Zn2 O11 2.049(3) .
C1 O2 1.247(4) .
C1 O1 1.258(4) .
C1 C2 1.494(5) .
C2 C7 1.384(4) .
C2 C3 1.394(5) .
C3 C4 1.381(5) .
C3 H3 0.9300 .
C4 O9 1.370(4) .
C4 C5 1.386(5) .
C5 C6 1.398(5) .
C5 H5 0.9300 .
C6 C7 1.383(4) .
C6 C8 1.486(4) .
C7 H7 0.9300 .
C8 O4 1.246(4) .
C8 O3 1.273(4) .
C9 O9 1.447(5) .
C9 C10 1.500(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 O6 1.257(4) .
C11 O5 1.262(4) .
C11 C12 1.492(5) .
C12 C17 1.375(5) .
C12 C13 1.384(5) .
C13 C14 1.376(5) .
C13 H13 0.9300 .
C14 C15 1.384(5) .
C14 C18 1.496(5) .
C15 C16 1.384(5) .
C15 H15 0.9300 .
C16 O10 1.361(5) .
C16 C17 1.380(5) .
C17 H17 0.9300 .
C18 O8 1.261(4) .
C18 O7 1.262(4) .
C19 O10 1.452(8) .
C19 C20 1.528(13) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
O11 H11A 0.817(18) .
O11 H11B 0.805(18) .
