#------------------------------------------------------------------------------
#$Date: 2019-05-04 01:24:17 +0300 (Sat, 04 May 2019) $
#$Revision: 214923 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/33/7123388.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_7123388
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_sum            'C22 H20 O11 Zn2'
_chemical_formula_weight         591.12
_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   geom
_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                   27.660(7)
_cell_length_b                   27.660(7)
_cell_length_c                   17.978(5)
_cell_measurement_reflns_used    9207
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      55.79
_cell_measurement_theta_min      2.67
_cell_volume                     11912(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35650
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.838
_diffrn_reflns_theta_min         3.858
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       rod
_exptl_crystal_F_000             5400
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5186
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0723P)²+32.0631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4486
_reflns_number_total             5186
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02439e2.cif
_cod_data_source_block           2
_cod_original_cell_volume        11912(7)
_cod_database_code               7123388
_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.
;
_shelx_estimated_absorpt_t_min   0.536
_shelx_estimated_absorpt_t_max   0.965
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67785(2) 1.01143(2) 0.43688(2) 0.02084(14) Uani 1 1 d . . . A 1
Zn2 Zn 0.64283(2) 0.92248(2) 0.58690(2) 0.01978(14) Uani 1 1 d . . . B 1
C1 C 0.69222(12) 0.91052(12) 0.45010(15) 0.0252(6) Uani 1 1 d . . . C 1
C2 C 0.56528(11) 0.94020(11) 0.50757(14) 0.0209(5) Uani 1 1 d . . . D 1
C3 C 0.47850(11) 0.93523(11) 0.55645(14) 0.0208(5) Uani 1 1 d . . . D 1
H3 H 0.493779 0.942055 0.603990 0.025 Uiso 1 1 calc R U . D 1
C4 C 0.50752(11) 0.93025(11) 0.49691(14) 0.0202(5) Uani 1 1 d . . . D 1
C5 C 0.48431(12) 0.91822(11) 0.42576(14) 0.0221(6) Uani 1 1 d . . . D 1
H5 H 0.504475 0.916141 0.385706 0.027 Uiso 1 1 calc R U . D 1
C6 C 0.40201(12) 0.91637(12) 0.47408(15) 0.0241(6) Uani 1 1 d . . . D 1
H6 H 0.366811 0.912014 0.466279 0.029 Uiso 1 1 calc R U . D 1
C7 C 0.42635(11) 0.92998(11) 0.54471(14) 0.0212(5) Uani 1 1 d . . . D 1
C8 C 0.43089(12) 0.90940(12) 0.41548(15) 0.0236(6) Uani 1 1 d . . . D 1
C9 C 0.69748(12) 0.82353(12) 0.43166(15) 0.0238(6) Uani 1 1 d . . . C 1
H9 H 0.673956 0.807615 0.472312 0.029 Uiso 1 1 calc R U . C 1
C10 C 0.71319(12) 0.87763(12) 0.40933(15) 0.0242(6) Uani 1 1 d . . . C 1
C11 C 0.74824(13) 0.90127(13) 0.34809(16) 0.0298(6) Uani 1 1 d . . . C 1
H11 H 0.758544 0.937351 0.333145 0.036 Uiso 1 1 calc R U . C 1
C12 C 0.81704(12) 1.06461(12) 0.66810(15) 0.0272(6) Uani 1 1 d . . . E 1
H12 H 0.796779 1.031103 0.693666 0.033 Uiso 1 1 calc R U . E 1
C13 C 0.79350(12) 1.07629(11) 0.60726(15) 0.0229(6) Uani 1 1 d . . . E 1
C14 C 0.76777(14) 0.87097(14) 0.30937(17) 0.0327(7) Uani 1 1 d . . . C 1
C15 C 0.73550(12) 1.03494(12) 0.58317(15) 0.0241(6) Uani 1 1 d . . . E 1
C16 C 0.60842(11) 0.87754(11) 0.72676(15) 0.0221(6) Uani 1 1 d . . . F 1
C21 C 0.42848(18) 0.8841(2) 0.28560(19) 0.0520(10) Uani 1 1 d . . . G 1
H21A H 0.444689 0.861709 0.301340 0.062 Uiso 1 1 calc R U . G 1
H21B H 0.457989 0.918871 0.265241 0.062 Uiso 1 1 calc R U . G 1
C22 C 0.3841(3) 0.8530(3) 0.2271(3) 0.0812(16) Uani 1 1 d D U . G 1
H22A H 0.351096 0.824950 0.252826 0.097 Uiso 1 1 calc R U . G 1
H22B H 0.374593 0.879387 0.205815 0.097 Uiso 1 1 calc R U . G 1
C23 C 0.3939(10) 0.8259(10) 0.1671(9) 0.108(8) Uani 0.324(12) 1 d D U P G 1
H23A H 0.361465 0.808539 0.135793 0.161 Uiso 0.324(12) 1 calc R U P G 1
H23B H 0.425290 0.852835 0.138708 0.161 Uiso 0.324(12) 1 calc R U P G 1
H23C H 0.401638 0.798037 0.186031 0.161 Uiso 0.324(12) 1 calc R U P G 1
C24 C 0.3482(5) 0.7913(4) 0.2519(7) 0.127(5) Uani 0.676(12) 1 d . U P G 2
C31 C 0.8188(4) 0.8714(3) 0.2030(5) 0.068(3) Uani 0.549(8) 1 d D U P C 1
H31A H 0.787251 0.836412 0.186546 0.081 Uiso 0.549(8) 1 calc R U P C 1
H31B H 0.845189 0.863105 0.227040 0.081 Uiso 0.549(8) 1 calc R U P C 1
C32 C 0.8469(7) 0.9090(6) 0.1346(7) 0.114(5) Uani 0.549(8) 1 d D U P C 1
H32A H 0.876729 0.944998 0.151452 0.137 Uiso 0.549(8) 1 calc R U P C 1
H32B H 0.863534 0.892193 0.104143 0.137 Uiso 0.549(8) 1 calc R U P C 1
C33 C 0.8082(9) 0.9175(9) 0.0894(8) 0.192(11) Uani 0.549(8) 1 d D U P C 1
H33A H 0.827732 0.941046 0.047872 0.288 Uiso 0.549(8) 1 calc R U P C 1
H33B H 0.779025 0.882117 0.071580 0.288 Uiso 0.549(8) 1 calc R U P C 1
H33C H 0.792223 0.934930 0.118897 0.288 Uiso 0.549(8) 1 calc R U P C 1
C34 C 0.8074(5) 0.9361(4) 0.2102(5) 0.063(3) Uani 0.451(8) 1 d D U P C 2
H34A H 0.827657 0.970228 0.238880 0.076 Uiso 0.451(8) 1 calc R U P C 2
H34B H 0.770718 0.930755 0.199349 0.076 Uiso 0.451(8) 1 calc R U P C 2
C35 C 0.8385(8) 0.9426(8) 0.1368(8) 0.120(6) Uani 0.451(8) 1 d D U P C 2
H35A H 0.816532 0.910518 0.105156 0.144 Uiso 0.451(8) 1 calc R U P C 2
H35B H 0.844143 0.975770 0.110859 0.144 Uiso 0.451(8) 1 calc R U P C 2
C36 C 0.8926(11) 0.9471(19) 0.1533(19) 0.280(17) Uani 0.451(8) 1 d D U P C 2
H36A H 0.912304 0.951153 0.107622 0.420 Uiso 0.451(8) 1 calc R U P C 2
H36B H 0.914187 0.979063 0.184277 0.420 Uiso 0.451(8) 1 calc R U P C 2
H36C H 0.886662 0.914014 0.178592 0.420 Uiso 0.451(8) 1 calc R U P C 2
O1 O 0.70632(9) 0.95834(9) 0.42554(13) 0.0334(5) Uani 1 1 d . . . . .
O2 O 0.66214(10) 0.88813(9) 0.50657(11) 0.0325(5) Uani 1 1 d . . . . .
O3 O 0.64921(8) 1.06289(9) 0.40504(11) 0.0273(4) Uani 1 1 d . . . . .
O4 O 0.73845(10) 1.05985(11) 0.36046(13) 0.0401(6) Uani 1 1 d . . . . .
O5 O 0.71339(9) 1.04815(8) 0.53195(11) 0.0290(5) Uani 1 1 d . . . . .
O6 O 0.59627(8) 0.95176(9) 0.45189(10) 0.0256(4) Uani 1 1 d . . . . .
O7 O 0.57985(8) 0.93588(9) 0.57359(10) 0.0262(4) Uani 1 1 d . . . . .
O8 O 0.71219(9) 0.98825(9) 0.61646(12) 0.0349(5) Uani 1 1 d . . . . .
O9 O 0.62273(9) 0.86669(8) 0.66486(10) 0.0279(4) Uani 1 1 d . . . . .
O21 O 0.40283(9) 0.89521(10) 0.34819(11) 0.0313(5) Uani 1 1 d . . . . .
O22 O 0.80201(14) 0.89441(14) 0.24978(16) 0.0654(9) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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
O5 Zn1 O1 100.87(9) . .
O5 Zn1 O3 98.72(9) . .
O1 Zn1 O3 157.72(9) . .
O5 Zn1 O6 111.43(8) . .
O1 Zn1 O6 95.86(9) . .
O3 Zn1 O6 86.73(8) . .
O5 Zn1 O4 102.02(10) . .
O1 Zn1 O4 85.30(9) . .
O3 Zn1 O4 80.31(8) . .
O6 Zn1 O4 145.59(9) . .
O2 Zn2 O8 106.05(10) . .
O2 Zn2 O9 100.75(9) . .
O8 Zn2 O9 107.56(9) . .
O2 Zn2 O7 119.13(9) . .
O8 Zn2 O7 114.14(10) . .
O9 Zn2 O7 107.91(9) . .
O1 C1 O2 125.5(3) . .
O1 C1 C10 117.3(2) . .
O2 C1 C10 117.2(3) . .
O6 C2 O7 124.0(3) . .
O6 C2 C4 118.6(2) . .
O7 C2 C4 117.4(2) . .
C4 C3 C7 119.6(2) . .
C3 C4 C5 120.8(2) . .
C3 C4 C2 120.2(2) . .
C5 C4 C2 119.0(2) . .
C8 C5 C4 119.2(2) . .
C8 C6 C7 119.5(3) . .
C3 C7 C6 120.0(2) . .
C3 C7 C16 120.1(2) . 15_556
C6 C7 C16 119.8(2) . 15_556
O21 C8 C5 124.4(2) . .
O21 C8 C6 114.9(2) . .
C5 C8 C6 120.7(2) . .
C13 C9 C10 119.5(3) 12_656 .
C9 C10 C11 120.1(3) . .
C9 C10 C1 120.4(2) . .
C11 C10 C1 119.5(3) . .
C14 C11 C10 120.1(3) . .
C13 C12 C14 119.8(3) . 11_566
C9 C13 C12 120.6(3) 11_566 .
C9 C13 C15 119.6(2) 11_566 .
C12 C13 C15 119.9(2) . .
O22 C14 C11 119.6(3) . .
O22 C14 C12 120.4(3) . 12_656
C11 C14 C12 119.9(3) . 12_656
O5 C15 O8 124.6(3) . .
O5 C15 C13 118.8(2) . .
O8 C15 C13 116.5(2) . .
O3 C16 O9 123.8(2) 5_665 .
O3 C16 C7 119.3(2) 5_665 14_456
O9 C16 C7 116.9(2) . 14_456
O21 C21 C22 108.5(4) . .
C23 C22 C21 120.9(11) . .
O22 C31 C32 112.1(7) . .
C33 C32 C31 112.9(12) . .
O22 C34 C35 112.6(9) . .
C36 C35 C34 108.9(15) . .
C1 O1 Zn1 135.24(19) . .
C1 O2 Zn2 129.2(2) . .
C16 O3 Zn1 136.18(19) 9_564 .
C15 O5 Zn1 132.24(19) . .
C2 O6 Zn1 130.68(18) . .
C2 O7 Zn2 118.72(17) . .
C15 O8 Zn2 125.80(19) . .
C16 O9 Zn2 116.34(17) . .
C8 O21 C21 118.4(2) . .
C31 O22 C14 128.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.980(2) .
Zn1 O1 1.993(2) .
Zn1 O3 2.027(2) .
Zn1 O6 2.041(2) .
Zn1 O4 2.061(2) .
Zn2 O2 1.945(2) .
Zn2 O8 1.945(2) .
Zn2 O9 1.9485(19) .
Zn2 O7 1.969(2) .
C1 O1 1.257(4) .
C1 O2 1.261(3) .
C1 C10 1.493(4) .
C2 O6 1.251(3) .
C2 O7 1.278(3) .
C2 C4 1.492(4) .
C3 C4 1.386(4) .
C3 C7 1.391(4) .
C4 C5 1.395(4) .
C5 C8 1.384(4) .
C6 C8 1.392(4) .
C6 C7 1.398(4) .
C7 C16 1.496(4) 15_556
C8 O21 1.384(3) .
C9 C13 1.389(4) 12_656
C9 C10 1.392(4) .
C10 C11 1.395(4) .
C11 C14 1.390(4) .
C12 C13 1.391(4) .
C12 C14 1.391(4) 11_566
C13 C15 1.495(4) .
C14 O22 1.360(4) .
C15 O5 1.257(3) .
C15 O8 1.268(3) .
C16 O3 1.252(3) 5_665
C16 O9 1.266(3) .
C21 O21 1.443(4) .
C21 C22 1.516(6) .
C22 C23 1.414(13) .
C31 O22 1.274(8) .
C31 C32 1.546(10) .
C32 C33 1.455(14) .
C34 O22 1.299(8) .
C34 C35 1.534(10) .
C35 C36 1.469(15) .
