#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/65/7106569.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_7106569
loop_
_publ_author_name
'Ma, Deyun'
'Li, Yingwei'
'Li, Zhong'
_publ_section_title
;
 Tuning the moisture stability of metal-organic frameworks by
 incorporating hydrophobic functional groups at different positions of
 ligands
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   26
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              7377
_journal_page_last               7379
_journal_paper_doi               10.1039/c1cc11752a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C28 H20 N2 O8 Zn2'
_chemical_formula_sum            'C28 H20 N2 O8 Zn2'
_chemical_formula_weight         643.20
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.20(3)
_cell_angle_beta                 99.23(3)
_cell_angle_gamma                99.89(3)
_cell_formula_units_Z            2
_cell_length_a                   10.925(2)
_cell_length_b                   10.946(2)
_cell_length_c                   13.972(3)
_cell_measurement_reflns_used    3500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.26
_cell_volume                     1612.7(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_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  0.1001
_diffrn_reflns_av_sigmaI/netI    0.1891
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12731
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.090
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1012P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.2137
_reflns_number_gt                2877
_reflns_number_total             5736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11752a.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        1612.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106569
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6749(8) 0.0606(8) 0.2122(8) 0.052(2) Uani 1 1 d . . .
C2 C 0.6810(8) -0.0780(8) 0.2143(6) 0.049(2) Uani 1 1 d . . .
C3 C 0.7122(8) -0.1198(8) 0.3038(6) 0.054(2) Uani 1 1 d . . .
H3 H 0.7283 -0.0655 0.3615 0.065 Uiso 1 1 calc R . .
C4 C 0.7189(8) -0.2494(9) 0.3054(6) 0.059(3) Uani 1 1 d . . .
H4 H 0.7400 -0.2792 0.3649 0.071 Uiso 1 1 calc R . .
C5 C 0.6952(7) -0.3290(8) 0.2219(6) 0.044(2) Uani 1 1 d . . .
C6 C 0.6603(7) -0.2854(8) 0.1326(6) 0.050(2) Uani 1 1 d . . .
H6 H 0.6400 -0.3401 0.0751 0.059 Uiso 1 1 calc R . .
C7 C 0.6560(8) -0.1590(8) 0.1303(6) 0.052(2) Uani 1 1 d . . .
H7 H 0.6358 -0.1295 0.0705 0.063 Uiso 1 1 calc R . .
C8 C 0.6993(7) -0.4656(9) 0.2272(7) 0.052(2) Uani 1 1 d . . .
C9 C 0.9290(8) 0.3146(8) 0.2406(7) 0.050(2) Uani 1 1 d . . .
C10 C 1.0643(7) 0.3083(7) 0.2311(6) 0.042(2) Uani 1 1 d . . .
C11 C 1.1558(8) 0.3304(9) 0.3146(7) 0.058(2) Uani 1 1 d . . .
H11 H 1.1359 0.3535 0.3751 0.070 Uiso 1 1 calc R . .
C12 C 1.2797(7) 0.3171(9) 0.3066(6) 0.058(3) Uani 1 1 d . . .
H12 H 1.3406 0.3277 0.3629 0.070 Uiso 1 1 calc R . .
C13 C 1.3126(7) 0.2890(8) 0.2179(6) 0.044(2) Uani 1 1 d . . .
C14 C 1.2206(8) 0.2732(9) 0.1351(7) 0.063(3) Uani 1 1 d . . .
H14 H 1.2419 0.2569 0.0740 0.076 Uiso 1 1 calc R . .
C15 C 1.0962(7) 0.2813(9) 0.1420(6) 0.055(2) Uani 1 1 d . . .
H15 H 1.0347 0.2683 0.0858 0.066 Uiso 1 1 calc R . .
C16 C 1.4470(7) 0.2830(7) 0.2101(7) 0.045(2) Uani 1 1 d . . .
C17 C 0.6528(8) 0.1695(9) -0.0909(6) 0.058(3) Uani 1 1 d . . .
H17 H 0.6360 0.0940 -0.0654 0.070 Uiso 1 1 calc R . .
C18 C 0.6646(9) 0.1671(9) -0.1889(6) 0.059(2) Uani 1 1 d . . .
C19 C 0.6921(8) 0.2789(9) -0.2260(6) 0.056(3) Uani 1 1 d . . .
C20 C 0.7057(12) 0.3864(10) -0.1646(7) 0.085(4) Uani 1 1 d . . .
H20 H 0.7246 0.4636 -0.1870 0.102 Uiso 1 1 calc R . .
C21 C 0.6912(10) 0.3796(9) -0.0683(7) 0.071(3) Uani 1 1 d . . .
H21 H 0.7011 0.4540 -0.0276 0.085 Uiso 1 1 calc R . .
C22 C 0.7061(9) 0.2853(8) -0.3294(6) 0.052(2) Uani 1 1 d . . .
C23 C 0.5983(10) 0.2624(13) -0.3997(8) 0.098(4) Uani 1 1 d . . .
H23 H 0.5198 0.2394 -0.3820 0.118 Uiso 1 1 calc R . .
C24 C 0.6059(9) 0.2733(12) -0.4974(7) 0.096(4) Uani 1 1 d . . .
H24 H 0.5330 0.2531 -0.5447 0.115 Uiso 1 1 calc R . .
C25 C 0.8176(8) 0.3327(9) -0.4570(6) 0.055(2) Uani 1 1 d . . .
H25 H 0.8947 0.3559 -0.4767 0.066 Uiso 1 1 calc R . .
C26 C 0.8192(8) 0.3224(9) -0.3575(7) 0.057(2) Uani 1 1 d . . .
C27 C 0.6497(11) 0.0382(10) -0.2502(8) 0.089(4) Uani 1 1 d . . .
H27A H 0.5679 0.0180 -0.2912 0.134 Uiso 1 1 calc R . .
H27B H 0.6583 -0.0246 -0.2072 0.134 Uiso 1 1 calc R . .
H27C H 0.7138 0.0415 -0.2900 0.134 Uiso 1 1 calc R . .
C28 C 0.9441(9) 0.3529(12) -0.2873(8) 0.091(4) Uani 1 1 d . . .
H28A H 0.9332 0.3959 -0.2272 0.136 Uiso 1 1 calc R . .
H28B H 1.0051 0.4052 -0.3156 0.136 Uiso 1 1 calc R . .
H28C H 0.9731 0.2770 -0.2748 0.136 Uiso 1 1 calc R . .
N1 N 0.6649(7) 0.2761(7) -0.0318(5) 0.0504(19) Uani 1 1 d . . .
N2 N 0.7168(6) 0.3124(7) -0.5235(5) 0.0484(18) Uani 1 1 d . . .
O1 O 0.6979(6) 0.1306(6) 0.2936(5) 0.0555(16) Uani 1 1 d . . .
O2 O 0.6478(5) 0.0936(5) 0.1283(4) 0.0557(16) Uani 1 1 d . . .
O3 O 0.6750(5) -0.5356(6) 0.1462(5) 0.0571(16) Uani 1 1 d . . .
O4 O 0.7297(5) -0.5016(5) 0.3083(4) 0.0546(16) Uani 1 1 d . . .
O5 O 0.9036(5) 0.3288(6) 0.3251(4) 0.0547(16) Uani 1 1 d . . .
O6 O 0.8519(5) 0.2998(6) 0.1615(5) 0.0602(17) Uani 1 1 d . . .
O7 O 1.5254(5) 0.2994(6) 0.2888(4) 0.0567(16) Uani 1 1 d . . .
O8 O 1.4713(5) 0.2624(6) 0.1256(4) 0.0543(16) Uani 1 1 d . . .
Zn1 Zn 0.65791(8) 0.27732(9) 0.11319(6) 0.0422(3) Uani 1 1 d . . .
Zn2 Zn 0.71813(8) 0.31806(9) 0.33016(6) 0.0414(3) Uani 1 1 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'
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
O2 C1 O1 126.6(8) . . ?
O2 C1 C2 115.5(9) . . ?
O1 C1 C2 117.9(8) . . ?
C7 C2 C3 120.4(8) . . ?
C7 C2 C1 121.3(8) . . ?
C3 C2 C1 118.3(9) . . ?
C2 C3 C4 118.1(9) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 121.2(7) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.5(8) . . ?
C4 C5 C8 119.4(7) . . ?
C6 C5 C8 121.0(8) . . ?
C5 C6 C7 119.6(8) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 121.1(8) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
O3 C8 O4 124.5(9) . . ?
O3 C8 C5 116.3(7) . . ?
O4 C8 C5 119.2(9) . . ?
O6 C9 O5 126.4(7) . . ?
O6 C9 C10 115.5(8) . . ?
O5 C9 C10 118.1(8) . . ?
C15 C10 C11 120.1(7) . . ?
C15 C10 C9 121.1(8) . . ?
C11 C10 C9 118.8(8) . . ?
C10 C11 C12 118.8(8) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 121.6(8) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 118.4(7) . . ?
C14 C13 C16 120.7(7) . . ?
C12 C13 C16 120.8(8) . . ?
C13 C14 C15 120.8(8) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 120.2(8) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
O8 C16 O7 125.9(7) . . ?
O8 C16 C13 117.3(8) . . ?
O7 C16 C13 116.9(7) . . ?
N1 C17 C18 122.7(8) . . ?
N1 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C19 C18 C17 118.6(9) . . ?
C19 C18 C27 123.2(8) . . ?
C17 C18 C27 118.2(8) . . ?
C20 C19 C18 117.9(8) . . ?
C20 C19 C22 119.9(8) . . ?
C18 C19 C22 122.2(9) . . ?
C19 C20 C21 119.5(9) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
N1 C21 C20 123.9(10) . . ?
N1 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
C23 C22 C26 118.2(8) . . ?
C23 C22 C19 118.3(8) . . ?
C26 C22 C19 123.3(9) . . ?
C22 C23 C24 120.5(9) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
N2 C24 C23 120.5(10) . . ?
N2 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
N2 C25 C26 125.0(8) . . ?
N2 C25 H25 117.5 . . ?
C26 C25 H25 117.5 . . ?
C22 C26 C25 117.3(9) . . ?
C22 C26 C28 123.5(8) . . ?
C25 C26 C28 119.2(8) . . ?
C18 C27 H27A 109.5 . . ?
C18 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C18 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 N1 C17 117.5(7) . . ?
C21 N1 Zn1 120.5(7) . . ?
C17 N1 Zn1 121.9(5) . . ?
C25 N2 C24 118.4(7) . . ?
C25 N2 Zn2 124.0(5) . 1_554 ?
C24 N2 Zn2 117.3(6) . 1_554 ?
C1 O1 Zn2 133.4(5) . . ?
C1 O2 Zn1 119.7(6) . . ?
C8 O3 Zn1 132.1(6) . 1_545 ?
C8 O4 Zn2 124.1(7) . 1_545 ?
C9 O5 Zn2 115.0(6) . . ?
C9 O6 Zn1 139.0(5) . . ?
C16 O7 Zn2 137.1(5) . 1_655 ?
C16 O8 Zn1 117.3(6) . 1_655 ?
N1 Zn1 O2 101.0(3) . . ?
N1 Zn1 O3 97.5(3) . 1_565 ?
O2 Zn1 O3 161.2(2) . 1_565 ?
N1 Zn1 O8 106.7(3) . 1_455 ?
O2 Zn1 O8 90.1(2) . 1_455 ?
O3 Zn1 O8 87.1(2) 1_565 1_455 ?
N1 Zn1 O6 96.5(3) . . ?
O2 Zn1 O6 87.2(2) . . ?
O3 Zn1 O6 88.0(2) 1_565 . ?
O8 Zn1 O6 156.7(2) 1_455 . ?
N1 Zn1 Zn2 164.5(2) . . ?
O2 Zn1 Zn2 85.43(18) . . ?
O3 Zn1 Zn2 75.89(17) 1_565 . ?
O8 Zn1 Zn2 87.21(17) 1_455 . ?
O6 Zn1 Zn2 69.55(17) . . ?
O4 Zn2 O5 90.9(2) 1_565 . ?
O4 Zn2 N2 106.2(3) 1_565 1_556 ?
O5 Zn2 N2 101.7(3) . 1_556 ?
O4 Zn2 O1 157.1(2) 1_565 . ?
O5 Zn2 O1 86.9(2) . . ?
N2 Zn2 O1 96.5(3) 1_556 . ?
O4 Zn2 O7 86.8(2) 1_565 1_455 ?
O5 Zn2 O7 162.1(2) . 1_455 ?
N2 Zn2 O7 96.0(2) 1_556 1_455 ?
O1 Zn2 O7 88.4(2) . 1_455 ?
O4 Zn2 Zn1 82.74(17) 1_565 . ?
O5 Zn2 Zn1 89.96(18) . . ?
N2 Zn2 Zn1 165.0(2) 1_556 . ?
O1 Zn2 Zn1 74.50(17) . . ?
O7 Zn2 Zn1 72.12(17) 1_455 . ?
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
C1 O2 1.263(10) . ?
C1 O1 1.276(11) . ?
C1 C2 1.533(11) . ?
C2 C7 1.365(12) . ?
C2 C3 1.383(11) . ?
C3 C4 1.435(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.353(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(10) . ?
C5 C8 1.512(11) . ?
C6 C7 1.395(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.270(11) . ?
C8 O4 1.247(10) . ?
C9 O6 1.257(10) . ?
C9 O5 1.258(10) . ?
C9 C10 1.517(10) . ?
C10 C15 1.365(11) . ?
C10 C11 1.383(12) . ?
C11 C12 1.406(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.368(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(12) . ?
C13 C16 1.502(10) . ?
C14 C15 1.396(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O8 1.260(9) . ?
C16 O7 1.258(10) . ?
C17 N1 1.341(11) . ?
C17 C18 1.394(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(11) . ?
C18 C27 1.552(13) . ?
C19 C20 1.363(13) . ?
C19 C22 1.483(11) . ?
C20 C21 1.386(12) . ?
C20 H20 0.9300 . ?
C21 N1 1.290(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(14) . ?
C22 C26 1.364(11) . ?
C23 C24 1.395(13) . ?
C23 H23 0.9300 . ?
C24 N2 1.333(10) . ?
C24 H24 0.9300 . ?
C25 N2 1.293(10) . ?
C25 C26 1.403(11) . ?
C25 H25 0.9300 . ?
C26 C28 1.512(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N1 Zn1 2.039(6) . ?
N2 Zn2 2.054(6) 1_554 ?
O1 Zn2 2.034(6) . ?
O2 Zn1 2.027(5) . ?
O3 Zn1 2.027(6) 1_545 ?
O4 Zn2 2.010(5) 1_545 ?
O5 Zn2 2.023(5) . ?
O6 Zn1 2.083(6) . ?
O7 Zn2 2.062(5) 1_655 ?
O8 Zn1 2.053(5) 1_655 ?
Zn1 O3 2.027(6) 1_565 ?
Zn1 O8 2.053(5) 1_455 ?
Zn1 Zn2 2.9726(14) . ?
Zn2 O4 2.010(5) 1_565 ?
Zn2 N2 2.054(6) 1_556 ?
Zn2 O7 2.062(5) 1_455 ?
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
1 -0.001 -0.001 0.002 404.3 -3.4
2 0.500 0.500 0.500 36.7 -3.4
