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#$Date: 2021-04-13 10:55:48 +0300 (Tue, 13 Apr 2021) $
#$Revision: 264078 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/16/1561678.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_1561678
loop_
_publ_author_name
'Guo, Feng'
'Su, Changhua'
'Chu, Zepeng'
'Zhao, Minghui'
_publ_section_title
;
 A highly stable 3D metal−organic framework for selectively
 luminescent sensing and knoevenagel condensation reaction
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              25
_journal_page_last               31
_journal_paper_doi               10.1016/j.jssc.2019.05.036
_journal_volume                  277
_journal_year                    2019
_chemical_formula_moiety         'C24 H18 N10 O Zn'
_chemical_formula_sum            'C24 H18 N10 O Zn'
_chemical_formula_weight         527.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.580(6)
_cell_length_b                   27.790(6)
_cell_length_c                   9.6693(19)
_cell_measurement_reflns_used    6240
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.383
_cell_measurement_theta_min      1.425
_cell_volume                     7680(3)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            55354
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.383
_diffrn_reflns_theta_min         1.425
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1279 before and 0.0447 after correction.
The Ratio of minimum to maximum transmission is 0.8090.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.913
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         9601
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1275P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2009
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6239
_reflns_number_total             9601
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2019-277-25.cif
_cod_data_source_block           Zn
_cod_database_code               1561678
_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
 N1, N2
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
 N9, N10
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
 C23, N10
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
 N6, N7
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
 C15, N6
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(Zn1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, 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_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
C1 C 0.20174(8) 0.46223(10) 0.7271(3) 0.0553(6) Uani 1 1 d . . . . .
H1 H 0.221436 0.455715 0.801355 0.066 Uiso 1 1 calc R . . . .
C2 C 0.17366(11) 0.46466(15) 0.5176(3) 0.0810(10) Uani 1 1 d . . . . .
H2 H 0.169659 0.461135 0.422649 0.097 Uiso 1 1 calc R . . . .
C3 C 0.25055(8) 0.42272(9) 0.5473(3) 0.0505(6) Uani 1 1 d . . . . .
C4 C 0.26316(11) 0.42543(12) 0.4097(3) 0.0695(9) Uani 1 1 d . . . . .
H4 H 0.246307 0.444822 0.349195 0.083 Uiso 1 1 calc R . . . .
C5 C 0.30107(10) 0.39908(11) 0.3623(3) 0.0681(8) Uani 1 1 d . . . . .
H5 H 0.309142 0.400463 0.269169 0.082 Uiso 1 1 calc R . . . .
C6 C 0.32689(8) 0.37097(9) 0.4506(3) 0.0465(5) Uani 1 1 d . . . . .
C7 C 0.31409(9) 0.36921(11) 0.5884(3) 0.0556(6) Uani 1 1 d . . . . .
H7 H 0.331650 0.350846 0.649776 0.067 Uiso 1 1 calc R . . . .
C8 C 0.27583(9) 0.39417(11) 0.6361(3) 0.0595(7) Uani 1 1 d . . . . .
H8 H 0.267055 0.391735 0.728459 0.071 Uiso 1 1 calc R . . . .
C9 C 0.37327(8) 0.29703(9) 0.4560(3) 0.0468(5) Uani 1 1 d . . . . .
C10 C 0.41677(8) 0.28289(8) 0.5058(2) 0.0474(5) Uani 1 1 d . . . . .
H10 H 0.441699 0.304382 0.503555 0.057 Uiso 1 1 calc R . . . .
C11 C 0.42327(9) 0.23718(9) 0.5584(2) 0.0478(5) Uani 1 1 d . . . . .
H11 H 0.452626 0.227413 0.588990 0.057 Uiso 1 1 calc R . . . .
C12 C 0.38518(9) 0.20589(9) 0.5651(3) 0.0476(5) Uani 1 1 d . . . . .
C13 C 0.34228(9) 0.21970(10) 0.5184(3) 0.0629(7) Uani 1 1 d . . . . .
H13 H 0.316909 0.198863 0.524852 0.076 Uiso 1 1 calc R . . . .
C14 C 0.33677(9) 0.26482(10) 0.4617(3) 0.0618(7) Uani 1 1 d . . . . .
H14 H 0.307745 0.273698 0.426441 0.074 Uiso 1 1 calc R . . . .
C15 C 0.42656(9) 0.14286(10) 0.7084(3) 0.0544(6) Uani 1 1 d . U . . .
H15 H 0.448093 0.162485 0.753317 0.065 Uiso 1 1 calc R . . . .
C16 C 0.36999(8) 0.11797(10) 0.5730(3) 0.0481(6) Uani 1 1 d . . . . .
H16 H 0.345740 0.117817 0.508813 0.058 Uiso 1 1 calc R . . . .
C17 C 0.40106(7) 0.36635(8) 0.3211(2) 0.0441(5) Uani 1 1 d . . . . .
C18 C 0.42860(8) 0.33903(9) 0.2314(2) 0.0487(5) Uani 1 1 d . . . . .
H18 H 0.422837 0.306265 0.221730 0.058 Uiso 1 1 calc R . . . .
C19 C 0.46402(8) 0.35999(9) 0.1575(2) 0.0482(5) Uani 1 1 d . . . . .
H19 H 0.482666 0.341176 0.100133 0.058 Uiso 1 1 calc R . . . .
C20 C 0.47219(8) 0.40818(9) 0.1673(2) 0.0460(5) Uani 1 1 d . . . . .
C21 C 0.44468(9) 0.43652(9) 0.2519(3) 0.0589(7) Uani 1 1 d . . . . .
H21 H 0.449529 0.469577 0.256399 0.071 Uiso 1 1 calc R . . . .
C22 C 0.40967(9) 0.41502(9) 0.3301(3) 0.0592(7) Uani 1 1 d . . . . .
H22 H 0.391758 0.433802 0.389574 0.071 Uiso 1 1 calc R . . . .
C23 C 0.52661(10) 0.41888(13) -0.0339(3) 0.0685(8) Uani 1 1 d . U . . .
H23 H 0.512816 0.397349 -0.095274 0.082 Uiso 1 1 calc R . . . .
C24 C 0.54048(9) 0.46251(10) 0.1480(3) 0.0561(6) Uani 1 1 d . . . . .
H24 H 0.537566 0.476034 0.235574 0.067 Uiso 1 1 calc R . . . .
N1 N 0.16185(8) 0.48548(7) 0.7373(3) 0.0588(5) Uani 1 1 d . U . . .
N2 N 0.14376(12) 0.48660(14) 0.6071(3) 0.0921(11) Uani 1 1 d . U . . .
N3 N 0.21062(7) 0.44888(8) 0.5942(2) 0.0540(5) Uani 1 1 d . . . . .
N4 N 0.36629(7) 0.34401(8) 0.4024(2) 0.0510(5) Uani 1 1 d . . . . .
N5 N 0.39271(7) 0.15753(7) 0.6157(2) 0.0463(5) Uani 1 1 d . . . . .
N6 N 0.42257(9) 0.09516(9) 0.7215(3) 0.0695(6) Uani 1 1 d . U . . .
N7 N 0.38679(7) 0.07943(7) 0.6345(2) 0.0519(5) Uani 1 1 d . U . . .
N8 N 0.51130(7) 0.42963(8) 0.09538(19) 0.0485(5) Uani 1 1 d . . . . .
N9 N 0.57387(7) 0.47319(8) 0.0593(2) 0.0507(5) Uani 1 1 d . U . . .
N10 N 0.56575(10) 0.44534(12) -0.0572(3) 0.0805(8) Uani 1 1 d . U . . .
O1 O 0.1696(3) 0.5051(3) 1.0717(8) 0.288(5) Uani 1 1 d . . . . .
Zn1 Zn 0.13221(2) 0.51179(2) 0.90881(3) 0.05020(14) Uani 1 1 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 0.0033 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'
Zn Zn 0.2839 1.4301 '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
N1 C1 H1 124.2 . .
N1 C1 N3 111.5(2) . .
N3 C1 H1 124.2 . .
N2 C2 H2 126.7 . .
N2 C2 N3 106.5(3) . .
N3 C2 H2 126.7 . .
C4 C3 N3 119.2(2) . .
C8 C3 C4 119.8(2) . .
C8 C3 N3 121.0(2) . .
C3 C4 H4 120.2 . .
C3 C4 C5 119.6(3) . .
C5 C4 H4 120.2 . .
C4 C5 H5 119.5 . .
C6 C5 C4 121.0(2) . .
C6 C5 H5 119.5 . .
C5 C6 C7 118.5(2) . .
C5 C6 N4 121.2(2) . .
C7 C6 N4 120.3(2) . .
C6 C7 H7 119.5 . .
C8 C7 C6 121.1(2) . .
C8 C7 H7 119.5 . .
C3 C8 C7 120.0(3) . .
C3 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C10 C9 N4 120.8(2) . .
C14 C9 C10 118.7(2) . .
C14 C9 N4 120.4(2) . .
C9 C10 H10 119.7 . .
C11 C10 C9 120.5(2) . .
C11 C10 H10 119.7 . .
C10 C11 H11 120.5 . .
C10 C11 C12 119.0(2) . .
C12 C11 H11 120.5 . .
C11 C12 N5 118.6(2) . .
C13 C12 C11 120.8(2) . .
C13 C12 N5 120.5(2) . .
C12 C13 H13 120.3 . .
C12 C13 C14 119.4(2) . .
C14 C13 H13 120.3 . .
C9 C14 C13 121.4(3) . .
C9 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
N5 C15 H15 126.4 . .
N6 C15 H15 126.4 . .
N6 C15 N5 107.1(2) . .
N5 C16 H16 124.7 . .
N7 C16 H16 124.7 . .
N7 C16 N5 110.6(2) . .
C18 C17 N4 120.3(2) . .
C22 C17 C18 118.2(2) . .
C22 C17 N4 121.5(2) . .
C17 C18 H18 119.7 . .
C19 C18 C17 120.7(2) . .
C19 C18 H18 119.7 . .
C18 C19 H19 119.7 . .
C20 C19 C18 120.6(2) . .
C20 C19 H19 119.7 . .
C19 C20 C21 120.3(2) . .
C19 C20 N8 120.3(2) . .
C21 C20 N8 119.3(2) . .
C20 C21 H21 120.4 . .
C20 C21 C22 119.2(2) . .
C22 C21 H21 120.4 . .
C17 C22 C21 121.1(2) . .
C17 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
N8 C23 H23 126.3 . .
N10 C23 H23 126.3 . .
N10 C23 N8 107.4(2) . .
N8 C24 H24 124.5 . .
N9 C24 H24 124.5 . .
N9 C24 N8 111.0(2) . .
C1 N1 N2 105.7(2) . .
C1 N1 Zn1 127.5(2) . .
N2 N1 Zn1 126.68(19) . .
C2 N2 N1 109.9(3) . .
C1 N3 C2 106.3(2) . .
C1 N3 C3 126.0(2) . .
C2 N3 C3 127.6(2) . .
C9 N4 C6 118.26(18) . .
C17 N4 C6 120.4(2) . .
C17 N4 C9 120.62(19) . .
C15 N5 C12 126.7(2) . .
C16 N5 C12 125.8(2) . .
C16 N5 C15 107.3(2) . .
C15 N6 N7 108.4(2) . .
C16 N7 N6 106.6(2) . .
C16 N7 Zn1 124.82(19) . 3_546
N6 N7 Zn1 128.31(17) . 3_546
C23 N8 C20 127.0(2) . .
C24 N8 C20 125.5(2) . .
C24 N8 C23 107.4(2) . .
C24 N9 N10 106.4(2) . .
C24 N9 Zn1 128.53(19) . 6_656
N10 N9 Zn1 124.21(17) . 6_656
C23 N10 N9 107.8(2) . .
N1 Zn1 N9 106.47(9) . 6_556
N7 Zn1 N1 106.55(9) 3_556 .
N7 Zn1 N9 107.99(9) 3_556 6_556
O1 Zn1 N1 114.2(3) . .
O1 Zn1 N7 114.6(2) . 3_556
O1 Zn1 N9 106.6(3) . 6_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 0.9300 .
C1 N1 1.314(3) .
C1 N3 1.361(3) .
C2 H2 0.9300 .
C2 N2 1.361(4) .
C2 N3 1.363(4) .
C3 C4 1.380(4) .
C3 C8 1.374(4) .
C3 N3 1.427(3) .
C4 H4 0.9300 .
C4 C5 1.386(4) .
C5 H5 0.9300 .
C5 C6 1.373(4) .
C6 C7 1.382(3) .
C6 N4 1.431(3) .
C7 H7 0.9300 .
C7 C8 1.375(4) .
C8 H8 0.9300 .
C9 C10 1.390(3) .
C9 C14 1.376(3) .
C9 N4 1.419(3) .
C10 H10 0.9300 .
C10 C11 1.381(3) .
C11 H11 0.9300 .
C11 C12 1.395(3) .
C12 C13 1.362(4) .
C12 N5 1.446(3) .
C13 H13 0.9300 .
C13 C14 1.378(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C15 N5 1.381(3) .
C15 N6 1.336(4) .
C16 H16 0.9300 .
C16 N5 1.342(3) .
C16 N7 1.316(3) .
C17 C18 1.396(3) .
C17 C22 1.378(3) .
C17 N4 1.411(3) .
C18 H18 0.9300 .
C18 C19 1.369(3) .
C19 H19 0.9300 .
C19 C20 1.363(3) .
C20 C21 1.381(3) .
C20 N8 1.445(3) .
C21 H21 0.9300 .
C21 C22 1.389(3) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C23 N8 1.358(3) .
C23 N10 1.357(4) .
C24 H24 0.9300 .
C24 N8 1.338(3) .
C24 N9 1.317(3) .
N1 N2 1.361(4) .
N1 Zn1 2.001(2) .
N6 N7 1.395(3) .
N7 Zn1 2.001(2) 3_546
N9 N10 1.387(3) .
N9 Zn1 2.007(2) 6_656
O1 Zn1 1.912(5) .
