#------------------------------------------------------------------------------
#$Date: 2022-03-08 00:52:12 +0100 (mar 08 de mar de 2022) $
#$Revision: 273515 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/96/7709681.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_7709681
loop_
_publ_author_name
'Zhang, Xiuling'
'Li, Tingting'
'Wei, Jiao'
'Tian, Gao-Hua'
'Cao, Qing-Ling'
'Wang, Yu-Jie'
'Hou, Wen-Li'
'Zhou, Wen-Feng'
'Zhang, Zhen-Wei'
'Hu, Hui'
'Zhang, Yong-Zheng'
'Zhang, Da-Shuai'
'Li, Qing'
'Geng, Longlong'
_publ_section_title
;
 Interpenetrated metal--organic frameworks with enhanced photoluminescence
 for selective recognition of m-xylene from xylene isomers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03968G
_journal_year                    2022
_chemical_formula_moiety         '0.13(C464 H288 N32 O96 Zn24)'
_chemical_formula_sum            'C56 H36 N6 O12 Zn3'
_chemical_formula_weight         1181.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-18 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.797(11)
_cell_length_b                   27.103(7)
_cell_length_c                   23.411(6)
_cell_measurement_reflns_used    8557
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      48.814
_cell_measurement_theta_min      2.488
_cell_volume                     27155(12)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            86782
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.407
_diffrn_reflns_theta_max         24.407
_diffrn_reflns_theta_min         1.244
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1349 before and 0.0999 after correction.
The Ratio of minimum to maximum transmission is 0.7692.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    0.578
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4800
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         11345
_refine_ls_number_restraints     352
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0821
_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)+(0.1441P)²+104.1518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2718
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7430
_reflns_number_total             11345
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03968g2.cif
_cod_data_source_block           DZU-101
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               7709681
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C17(H17), C7(H7), C19(H19), C14(H14), C9(H9), C6(H6), C13(H13),
 C16(H16), C3(H3), C4(H4), C20(H20), C22(H22), C26(H26), C23(H23), C25(H25),
 C28(H28), C29(H29)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, 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
Zn1 Zn 0.250000 0.13137(3) 0.250000 0.0443(2) Uani 1 2 d S TU P . .
Zn2 Zn 0.31976(2) 0.61504(2) 0.29570(3) 0.0469(2) Uani 1 1 d . U . . .
O6 O 0.20133(7) 0.37158(10) 0.72163(13) 0.0360(7) Uani 1 1 d . U . . .
O3 O 0.30533(8) 0.56059(11) 0.34274(13) 0.0416(7) Uani 1 1 d . U . . .
O5 O 0.17473(9) 0.43973(12) 0.70087(13) 0.0485(9) Uani 1 1 d . U . . .
O1 O 0.23734(8) 0.18567(11) 0.30425(14) 0.0428(8) Uani 1 1 d . U . . .
O4 O 0.25781(8) 0.57317(11) 0.30579(15) 0.0475(8) Uani 1 1 d . U . . .
O2 O 0.18853(8) 0.17732(11) 0.33666(14) 0.0435(8) Uani 1 1 d . U . . .
N1 N 0.36671(9) 0.61393(13) 0.29885(17) 0.0420(9) Uani 1 1 d . U . . .
N2 N 0.22621(12) 0.38228(12) 0.45173(16) 0.0523(12) Uani 1 1 d . U . . .
C18 C 0.26402(11) 0.50543(14) 0.36681(18) 0.0345(9) Uani 1 1 d . U . . .
C21 C 0.27653(12) 0.54951(14) 0.33650(17) 0.0365(10) Uani 1 1 d . U . . .
C8 C 0.21706(13) 0.38709(15) 0.50992(18) 0.0432(12) Uani 1 1 d . U . . .
C2 C 0.21678(11) 0.24746(15) 0.36339(18) 0.0381(10) Uani 1 1 d . U . . .
C11 C 0.19981(11) 0.39807(15) 0.62433(18) 0.0368(10) Uani 1 1 d . U . . .
C1 C 0.21393(11) 0.20006(15) 0.33256(18) 0.0362(10) Uani 1 1 d . U . . .
C10 C 0.21311(12) 0.35394(15) 0.60461(19) 0.0400(11) Uani 1 1 d . U . . .
H10 H 0.216165 0.327345 0.630445 0.048 Uiso 1 1 calc R . . . .
C5 C 0.22283(13) 0.33688(15) 0.42182(19) 0.0455(12) Uani 1 1 d . U . . .
C12 C 0.19063(11) 0.40503(16) 0.68445(19) 0.0371(10) Uani 1 1 d . U . . .
C17 C 0.23856(12) 0.48090(16) 0.3442(2) 0.0441(11) Uani 1 1 d . U . . .
H17 H 0.229180 0.492300 0.309823 0.053 Uiso 1 1 calc R . . . .
C7 C 0.24310(12) 0.27721(16) 0.3567(2) 0.0464(12) Uani 1 1 d . U . . .
H7 H 0.259283 0.266736 0.331758 0.056 Uiso 1 1 calc R . . . .
C19 C 0.27693(13) 0.48892(16) 0.41716(19) 0.0449(11) Uani 1 1 d . U . . .
H19 H 0.294756 0.505143 0.432381 0.054 Uiso 1 1 calc R . . . .
C15 C 0.23915(14) 0.42381(15) 0.42294(19) 0.0491(13) Uani 1 1 d . U . . .
C14 C 0.20320(14) 0.43033(16) 0.52893(19) 0.0506(13) Uani 1 1 d . U . . .
H14 H 0.199723 0.456513 0.502720 0.061 Uiso 1 1 calc R . . . .
C9 C 0.22173(13) 0.34870(15) 0.54887(19) 0.0463(12) Uani 1 1 d . U . . .
H9 H 0.230978 0.318710 0.536396 0.056 Uiso 1 1 calc R . . . .
C6 C 0.24634(14) 0.32115(17) 0.3852(2) 0.0534(13) Uani 1 1 d . U . . .
H6 H 0.264543 0.340686 0.379909 0.064 Uiso 1 1 calc R . . . .
C13 C 0.19446(13) 0.43595(15) 0.58473(19) 0.0440(12) Uani 1 1 d . U . . .
H13 H 0.184701 0.465679 0.596726 0.053 Uiso 1 1 calc R . . . .
C16 C 0.22666(14) 0.43935(17) 0.3719(2) 0.0506(13) Uani 1 1 d . U . . .
H16 H 0.209783 0.421640 0.355287 0.061 Uiso 1 1 calc R . . . .
C3 C 0.19353(13) 0.26404(17) 0.3990(2) 0.0501(12) Uani 1 1 d . U . . .
H3 H 0.174983 0.245192 0.403546 0.060 Uiso 1 1 calc R . . . .
C4 C 0.19697(14) 0.30806(17) 0.4284(2) 0.0509(13) Uani 1 1 d . U . . .
H4 H 0.180925 0.318411 0.453787 0.061 Uiso 1 1 calc R . . . .
C20 C 0.26429(15) 0.44895(16) 0.4459(2) 0.0541(14) Uani 1 1 d . U . . .
H20 H 0.272894 0.438825 0.481454 0.065 Uiso 1 1 calc R . . . .
C27 C 0.46745(15) 0.6123(3) 0.3061(4) 0.082(2) Uani 1 1 d . U . . .
C24 C 0.43265(15) 0.6123(2) 0.3035(3) 0.0699(17) Uani 1 1 d . U . . .
C22 C 0.38349(14) 0.5757(2) 0.2814(3) 0.0766(19) Uani 1 1 d . U . . .
H22 H 0.372755 0.547835 0.266433 0.092 Uiso 1 1 calc R . . . .
C26 C 0.38307(15) 0.6505(2) 0.3204(4) 0.088(2) Uani 1 1 d . U . . .
H26 H 0.371929 0.678329 0.334405 0.106 Uiso 1 1 calc R . . . .
C23 C 0.41582(14) 0.5741(2) 0.2837(4) 0.089(2) Uani 1 1 d . U . . .
H23 H 0.426360 0.545293 0.270868 0.107 Uiso 1 1 calc R . . . .
C25 C 0.41519(16) 0.6515(3) 0.3241(4) 0.105(3) Uani 1 1 d . U . . .
H25 H 0.425383 0.679138 0.340794 0.126 Uiso 1 1 calc R . . . .
C28 C 0.4834(2) 0.5700(4) 0.3048(5) 0.139(3) Uani 1 1 d . U . . .
H28 H 0.472417 0.539577 0.303806 0.167 Uiso 1 1 calc R . . . .
C29 C 0.48336(19) 0.6518(4) 0.3146(5) 0.140(3) Uani 1 1 d . U . . .
H29 H 0.472602 0.681908 0.321183 0.168 Uiso 1 1 calc R . . . .
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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
O6 Zn1 O6 175.81(15) 11_565 13_556 ?
O1 Zn1 O6 95.23(12) . 13_556 ?
O1 Zn1 O6 95.23(12) 7_545 11_565 ?
O1 Zn1 O6 87.84(12) 7_545 13_556 ?
O1 Zn1 O6 87.83(12) . 11_565 ?
O1 Zn1 O1 86.34(18) 7_545 . ?
O1 Zn1 O4 173.60(13) . 10_556 ?
O1 Zn1 O4 173.60(13) 7_545 16_545 ?
O1 Zn1 O4 96.60(14) 7_545 10_556 ?
O1 Zn1 O4 96.61(14) . 16_545 ?
O4 Zn1 O6 86.24(12) 16_545 13_556 ?
O4 Zn1 O6 86.24(12) 10_556 11_565 ?
O4 Zn1 O6 90.57(12) 10_556 13_556 ?
O4 Zn1 O6 90.57(12) 16_545 11_565 ?
O4 Zn1 O4 81.0(2) 10_556 16_545 ?
O6 Zn2 N1 119.23(15) 6_554 . ?
O3 Zn2 O6 119.24(13) . 6_554 ?
O3 Zn2 O2 108.49(14) . 16 ?
O3 Zn2 N1 106.60(15) . . ?
O2 Zn2 O6 100.73(13) 16 6_554 ?
O2 Zn2 N1 100.07(14) 16 . ?
Zn2 O6 Zn1 100.03(13) 6 13_556 ?
C12 O6 Zn1 123.2(3) . 13_556 ?
C12 O6 Zn2 106.8(3) . 6 ?
C21 O3 Zn2 114.9(3) . . ?
C1 O1 Zn1 140.2(3) . . ?
C21 O4 Zn1 148.6(3) . 10_566 ?
C1 O2 Zn2 122.6(3) . 16_545 ?
C22 N1 Zn2 122.8(4) . . ?
C26 N1 Zn2 122.3(4) . . ?
C26 N1 C22 114.8(5) . . ?
C8 N2 C15 119.2(3) . . ?
C5 N2 C8 121.5(3) . . ?
C5 N2 C15 119.3(4) . . ?
C17 C18 C21 119.1(4) . . ?
C19 C18 C21 121.6(4) . . ?
C19 C18 C17 119.2(4) . . ?
O3 C21 C18 118.8(4) . . ?
O4 C21 O3 124.2(4) . . ?
O4 C21 C18 117.0(4) . . ?
C14 C8 N2 120.2(4) . . ?
C14 C8 C9 118.7(4) . . ?
C9 C8 N2 121.1(4) . . ?
C7 C2 C1 121.0(4) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 C7 117.6(4) . . ?
C10 C11 C12 122.1(4) . . ?
C13 C11 C10 118.2(4) . . ?
C13 C11 C12 119.6(4) . . ?
O1 C1 C2 117.3(4) . . ?
O2 C1 O1 125.2(4) . . ?
O2 C1 C2 117.5(4) . . ?
C9 C10 C11 120.9(4) . . ?
C6 C5 N2 119.7(5) . . ?
C4 C5 N2 121.5(5) . . ?
C4 C5 C6 118.8(4) . . ?
O6 C12 C11 116.3(4) . . ?
O5 C12 O6 120.5(4) . . ?
O5 C12 C11 123.2(4) . . ?
C18 C17 C16 119.8(5) . . ?
C6 C7 C2 122.0(5) . . ?
C18 C19 C20 120.9(5) . . ?
C16 C15 N2 120.1(5) . . ?
C16 C15 C20 119.3(4) . . ?
C20 C15 N2 120.5(5) . . ?
C13 C14 C8 121.2(4) . . ?
C10 C9 C8 120.5(4) . . ?
C7 C6 C5 119.5(5) . . ?
C14 C13 C11 120.4(4) . . ?
C15 C16 C17 120.6(5) . . ?
C2 C3 C4 120.4(5) . . ?
C5 C4 C3 121.5(5) . . ?
C15 C20 C19 120.0(5) . . ?
C28 C27 C24 120.7(7) . . ?
C29 C27 C24 122.4(7) . . ?
C29 C27 C28 116.6(8) . . ?
C23 C24 C27 123.3(6) . . ?
C23 C24 C25 115.0(6) . . ?
C25 C24 C27 121.7(6) . . ?
N1 C22 C23 123.6(6) . . ?
N1 C26 C25 124.8(6) . . ?
C24 C23 C22 121.6(6) . . ?
C26 C25 C24 120.1(6) . . ?
C27 C28 C28 120.8(5) . 12_655 ?
C27 C29 C29 122.0(5) . 12_655 ?
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
Zn1 O6 2.188(3) 11_565 ?
Zn1 O6 2.188(3) 13_556 ?
Zn1 O1 2.018(3) . ?
Zn1 O1 2.018(3) 7_545 ?
Zn1 O4 2.075(3) 16_545 ?
Zn1 O4 2.075(3) 10_556 ?
Zn2 O6 1.988(3) 6_554 ?
Zn2 O3 1.942(3) . ?
Zn2 O2 1.973(3) 16 ?
Zn2 N1 2.011(4) . ?
O6 C12 1.338(5) . ?
O3 C21 1.277(6) . ?
O5 C12 1.223(5) . ?
O1 C1 1.263(5) . ?
O4 C21 1.253(5) . ?
O2 C1 1.253(5) . ?
N1 C22 1.326(7) . ?
N1 C26 1.315(7) . ?
N2 C8 1.423(6) . ?
N2 C5 1.423(5) . ?
N2 C15 1.424(6) . ?
C18 C21 1.489(6) . ?
C18 C17 1.382(6) . ?
C18 C19 1.377(6) . ?
C8 C14 1.387(6) . ?
C8 C9 1.398(6) . ?
C2 C1 1.479(6) . ?
C2 C7 1.394(7) . ?
C2 C3 1.374(7) . ?
C11 C10 1.403(6) . ?
C11 C12 1.473(6) . ?
C11 C13 1.402(6) . ?
C10 C9 1.363(6) . ?
C5 C6 1.389(7) . ?
C5 C4 1.364(7) . ?
C17 C16 1.396(6) . ?
C7 C6 1.371(6) . ?
C19 C20 1.386(7) . ?
C15 C16 1.376(7) . ?
C15 C20 1.383(7) . ?
C14 C13 1.367(7) . ?
C3 C4 1.385(6) . ?
C27 C24 1.491(9) . ?
C27 C28 1.333(11) . ?
C27 C29 1.285(10) . ?
C24 C23 1.345(9) . ?
C24 C25 1.386(9) . ?
C22 C23 1.385(8) . ?
C26 C25 1.378(9) . ?
C28 C28 1.422(17) 12_655 ?
C29 C29 1.424(17) 12_655 ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.172 -0.562 -0.783 19739.3 4591.9 ?
