#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:47:49 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061064.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_7061064
loop_
_publ_author_name
'Li, Jing'
'Wu, Lin-Hui'
'Yao, Shu-Li'
'Xu, Hui'
'Zheng, Teng-Fei'
'Liu, Sui-Jun'
'Chen, Jing-Lin'
'Wen, He-Rui'
_publ_section_title
;
 A multi-responsive MOF-based fluorescent probe for detecting Fe3+,
 Cr2O72− and acetylacetone
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22915
_journal_page_last               22923
_journal_paper_doi               10.1039/D1NJ04628D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C33 H21 N5 O5 Zn'
_chemical_formula_weight         632.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-04-28 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                100.973(2)
_cell_angle_beta                 108.398(2)
_cell_angle_gamma                103.231(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5282(6)
_cell_length_b                   12.3363(6)
_cell_length_c                   13.9052(9)
_cell_measurement_reflns_used    3297
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.41
_cell_measurement_theta_min      2.91
_cell_volume                     1599.37(16)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.1088
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16457
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         2.991
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0529P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1314
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4349
_reflns_number_total             7251
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04628d2.cif
_cod_data_source_block           wlh23_a_sq
_cod_depositor_comments          'Adding full bibliography for 7061064.cif.'
_cod_database_code               7061064
_shelx_shelxl_version_number     2017/1
_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'
'-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_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 0.4741(4) 0.2772(3) -0.0128(3) 0.0360(9) Uani 1 1 d . . . . .
H1 H 0.424463 0.305282 -0.065347 0.043 Uiso 1 1 calc R U . . .
N1 N -0.1968(3) 0.2952(2) -0.0873(2) 0.0314(7) Uani 1 1 d . . . . .
O1 O 0.8507(3) 0.6220(3) 0.1794(2) 0.0675(10) Uani 1 1 d . . . . .
Zn1 Zn 0.75224(4) 0.42533(4) -0.00358(3) 0.03167(14) Uani 1 1 d . . . . .
O2 O 0.9286(3) 0.4817(2) 0.11904(19) 0.0477(7) Uani 1 1 d . . . . .
C2 C 0.6440(4) 0.2550(3) 0.1104(3) 0.0360(9) Uani 1 1 d . . . . .
N2 N -0.0789(3) 0.1726(2) -0.1164(2) 0.0339(7) Uani 1 1 d . . . . .
C4 C 0.7720(5) 0.1906(4) 0.2479(3) 0.0543(12) Uani 1 1 d . . . . .
H4 H 0.856169 0.194925 0.299466 0.065 Uiso 1 1 calc R U . . .
O4 O 1.5326(4) 0.4276(3) 0.8600(3) 0.0744(10) Uani 1 1 d . . . . .
N4 N 0.4126(3) 0.1891(3) 0.0185(2) 0.0368(7) Uani 1 1 d . . . . .
C3 C 0.7741(4) 0.2648(3) 0.1862(3) 0.0453(10) Uani 1 1 d . . . . .
H3 H 0.857193 0.318658 0.194176 0.054 Uiso 1 1 calc R U . . .
O3 O 1.4473(3) 0.7405(2) 0.5481(2) 0.0673(10) Uani 1 1 d . . . . .
N3 N 0.0875(4) -0.0583(3) -0.0913(3) 0.0487(9) Uani 1 1 d . . . . .
C6 C 0.5202(4) 0.0979(3) 0.1624(3) 0.0494(11) Uani 1 1 d . . . . .
H6 H 0.437794 0.043704 0.155306 0.059 Uiso 1 1 calc R U . . .
C5 C 0.6486(5) 0.1090(4) 0.2363(3) 0.0584(12) Uani 1 1 d . . . . .
H5 H 0.653107 0.060404 0.280063 0.070 Uiso 1 1 calc R U . . .
O5 O 1.7468(3) 0.5488(2) 0.9208(2) 0.0572(8) Uani 1 1 d . . . . .
N5 N 0.6113(3) 0.3192(2) 0.0385(2) 0.0350(7) Uani 1 1 d . . . . .
C7 C 0.5205(4) 0.1725(3) 0.0985(3) 0.0372(9) Uani 1 1 d . . . . .
C9 C 0.2208(4) 0.0057(3) -0.0491(3) 0.0471(10) Uani 1 1 d . . . . .
H9 H 0.288483 -0.032153 -0.034096 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2669(4) 0.1259(3) -0.0255(3) 0.0353(9) Uani 1 1 d . . . . .
C10 C -0.0081(4) -0.0022(3) -0.1135(3) 0.0436(10) Uani 1 1 d . . . . .
H10 H -0.103163 -0.045016 -0.143159 0.052 Uiso 1 1 calc R U . . .
C11 C 0.0297(4) 0.1182(3) -0.0939(3) 0.0354(9) Uani 1 1 d . . . . .
C12 C 0.1679(4) 0.1838(3) -0.0499(3) 0.0334(8) Uani 1 1 d . . . . .
H12 H 0.194688 0.264083 -0.036777 0.040 Uiso 1 1 calc R U . . .
C13 C -0.2086(4) 0.1306(3) -0.2004(3) 0.0341(9) Uani 1 1 d . . . . .
C16 C -0.4721(4) 0.0994(4) -0.3406(3) 0.0532(11) Uani 1 1 d . . . . .
H16 H -0.561881 0.087078 -0.389179 0.064 Uiso 1 1 calc R U . . .
C15 C -0.3992(5) 0.0234(3) -0.3596(3) 0.0532(12) Uani 1 1 d . . . . .
H15 H -0.441795 -0.039434 -0.420169 0.064 Uiso 1 1 calc R U . . .
C14 C -0.2649(4) 0.0376(3) -0.2913(3) 0.0425(10) Uani 1 1 d . . . . .
H14 H -0.214766 -0.012313 -0.305406 0.051 Uiso 1 1 calc R U . . .
C17 C -0.4153(4) 0.1932(3) -0.2516(3) 0.0416(10) Uani 1 1 d . . . . .
H17 H -0.464829 0.244292 -0.239258 0.050 Uiso 1 1 calc R U . . .
C18 C -0.2812(4) 0.2083(3) -0.1810(3) 0.0313(8) Uani 1 1 d . . . . .
C19 C 0.9400(4) 0.5703(4) 0.1898(3) 0.0451(10) Uani 1 1 d . . . . .
C20 C 1.0717(4) 0.6122(3) 0.2871(3) 0.0372(9) Uani 1 1 d . . . . .
C21 C 1.0998(5) 0.7116(4) 0.3648(3) 0.0595(13) Uani 1 1 d . . . . .
H21 H 1.034350 0.751871 0.357719 0.071 Uiso 1 1 calc R U . . .
C22 C 1.2240(5) 0.7534(4) 0.4538(3) 0.0628(14) Uani 1 1 d . . . . .
H22 H 1.242463 0.821474 0.505319 0.075 Uiso 1 1 calc R U . . .
C23 C 1.3178(4) 0.6929(3) 0.4641(3) 0.0482(11) Uani 1 1 d . . . . .
C24 C 1.2931(5) 0.5937(4) 0.3876(3) 0.0587(13) Uani 1 1 d . . . . .
H24 H 1.358830 0.553661 0.394803 0.070 Uiso 1 1 calc R U . . .
C25 C 1.1680(4) 0.5538(3) 0.2990(3) 0.0498(11) Uani 1 1 d . . . . .
H25 H 1.150154 0.486177 0.247134 0.060 Uiso 1 1 calc R U . . .
C26 C 1.4824(5) 0.6824(3) 0.6235(3) 0.0464(11) Uani 1 1 d . . . . .
C27 C 1.3856(4) 0.6023(4) 0.6415(3) 0.0497(11) Uani 1 1 d . . . . .
H27 H 1.290075 0.583263 0.601499 0.060 Uiso 1 1 calc R U . . .
C28 C 1.4310(4) 0.5499(4) 0.7195(3) 0.0514(11) Uani 1 1 d . . . . .
H28 H 1.365473 0.494359 0.730840 0.062 Uiso 1 1 calc R U . . .
C29 C 1.5720(4) 0.5786(3) 0.7809(3) 0.0380(9) Uani 1 1 d . . . . .
C30 C 1.6676(4) 0.6630(3) 0.7642(3) 0.0453(10) Uani 1 1 d . . . . .
H30 H 1.762530 0.685216 0.806937 0.054 Uiso 1 1 calc R U . . .
C31 C 1.6246(4) 0.7149(3) 0.6854(3) 0.0481(11) Uani 1 1 d . . . . .
H31 H 1.689831 0.770705 0.673906 0.058 Uiso 1 1 calc R U . . .
C32 C 1.6178(5) 0.5143(4) 0.8598(3) 0.0478(11) Uani 1 1 d . . . . .
C33 C -0.0793(4) 0.2701(3) -0.0520(3) 0.0351(9) Uani 1 1 d . . . . .
H33 H -0.004245 0.314342 0.010375 0.042 Uiso 1 1 calc R 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'
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
N5 C1 N4 113.2(3) . . ?
N5 C1 H1 123.4 . . ?
N4 C1 H1 123.4 . . ?
C33 N1 C18 105.8(3) . . ?
C33 N1 Zn1 124.4(2) . 1_455 ?
C18 N1 Zn1 129.2(2) . 1_455 ?
O2 Zn1 O5 107.63(11) . 1_454 ?
O2 Zn1 N5 105.55(11) . . ?
O5 Zn1 N5 135.42(12) 1_454 . ?
O2 Zn1 N1 96.24(11) . 1_655 ?
O5 Zn1 N1 107.99(11) 1_454 1_655 ?
N5 Zn1 N1 96.99(11) . 1_655 ?
O2 Zn1 C32 135.47(13) . 1_454 ?
O5 Zn1 C32 29.01(13) 1_454 1_454 ?
N5 Zn1 C32 109.04(14) . 1_454 ?
N1 Zn1 C32 106.33(12) 1_655 1_454 ?
C19 O2 Zn1 114.9(3) . . ?
C7 C2 N5 109.0(3) . . ?
C7 C2 C3 121.1(3) . . ?
N5 C2 C3 129.9(4) . . ?
C33 N2 C13 106.9(3) . . ?
C33 N2 C11 125.4(3) . . ?
C13 N2 C11 127.4(3) . . ?
C3 C4 C5 122.4(4) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C1 N4 C7 106.6(3) . . ?
C1 N4 C8 125.0(3) . . ?
C7 N4 C8 128.3(3) . . ?
C4 C3 C2 116.3(4) . . ?
C4 C3 H3 121.8 . . ?
C2 C3 H3 121.8 . . ?
C26 O3 C23 119.2(3) . . ?
C9 N3 C10 116.9(3) . . ?
C5 C6 C7 116.2(4) . . ?
C5 C6 H6 121.9 . . ?
C7 C6 H6 121.9 . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C32 O5 Zn1 100.9(3) . 1_656 ?
C1 N5 C2 105.7(3) . . ?
C1 N5 Zn1 126.6(2) . . ?
C2 N5 Zn1 126.0(2) . . ?
C6 C7 C2 121.8(4) . . ?
C6 C7 N4 132.6(4) . . ?
C2 C7 N4 105.5(3) . . ?
N3 C9 C8 124.3(3) . . ?
N3 C9 H9 117.9 . . ?
C8 C9 H9 117.9 . . ?
C12 C8 C9 118.8(3) . . ?
C12 C8 N4 119.9(3) . . ?
C9 C8 N4 121.2(3) . . ?
N3 C10 C11 122.3(4) . . ?
N3 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 N2 120.4(3) . . ?
C10 C11 N2 119.1(3) . . ?
C11 C12 C8 117.2(3) . . ?
C11 C12 H12 121.4 . . ?
C8 C12 H12 121.4 . . ?
C14 C13 N2 132.6(3) . . ?
C14 C13 C18 121.9(3) . . ?
N2 C13 C18 105.4(3) . . ?
C17 C16 C15 121.7(4) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C15 C14 122.0(4) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C14 C13 116.4(4) . . ?
C15 C14 H14 121.8 . . ?
C13 C14 H14 121.8 . . ?
C16 C17 C18 117.3(4) . . ?
C16 C17 H17 121.3 . . ?
C18 C17 H17 121.3 . . ?
C17 C18 N1 130.2(3) . . ?
C17 C18 C13 120.6(3) . . ?
N1 C18 C13 109.2(3) . . ?
O1 C19 O2 123.2(4) . . ?
O1 C19 C20 120.7(4) . . ?
O2 C19 C20 116.1(4) . . ?
C25 C20 C21 118.6(4) . . ?
C25 C20 C19 120.4(4) . . ?
C21 C20 C19 121.0(4) . . ?
C20 C21 C22 121.5(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 121.1(4) . . ?
C22 C23 O3 118.4(4) . . ?
C24 C23 O3 120.1(4) . . ?
C23 C24 C25 119.0(4) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C20 C25 C24 121.0(4) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 O3 123.7(4) . . ?
C27 C26 C31 120.9(3) . . ?
O3 C26 C31 115.4(4) . . ?
C26 C27 C28 119.4(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 118.6(3) . . ?
C28 C29 C32 119.4(4) . . ?
C30 C29 C32 121.9(4) . . ?
C31 C30 C29 121.1(4) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C26 118.8(4) . . ?
C30 C31 H31 120.6 . . ?
C26 C31 H31 120.6 . . ?
O4 C32 O5 122.5(4) . . ?
O4 C32 C29 119.6(4) . . ?
O5 C32 C29 117.8(4) . . ?
O4 C32 Zn1 72.4(2) . 1_656 ?
O5 C32 Zn1 50.06(19) . 1_656 ?
C29 C32 Zn1 167.1(3) . 1_656 ?
N1 C33 N2 112.7(3) . . ?
N1 C33 H33 123.6 . . ?
N2 C33 H33 123.6 . . ?
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 N5 1.315(4) . ?
C1 N4 1.352(4) . ?
C1 H1 0.9300 . ?
N1 C33 1.310(4) . ?
N1 C18 1.392(4) . ?
N1 Zn1 2.074(3) 1_455 ?
O1 C19 1.240(5) . ?
Zn1 O2 1.949(2) . ?
Zn1 O5 2.010(3) 1_454 ?
Zn1 N5 2.052(3) . ?
Zn1 C32 2.574(4) 1_454 ?
O2 C19 1.278(5) . ?
C2 C7 1.396(5) . ?
C2 N5 1.398(4) . ?
C2 C3 1.402(5) . ?
N2 C33 1.357(4) . ?
N2 C13 1.392(4) . ?
N2 C11 1.436(4) . ?
C4 C3 1.369(5) . ?
C4 C5 1.391(6) . ?
C4 H4 0.9300 . ?
O4 C32 1.230(5) . ?
N4 C7 1.402(4) . ?
N4 C8 1.419(4) . ?
C3 H3 0.9300 . ?
O3 C26 1.382(4) . ?
O3 C23 1.391(4) . ?
N3 C9 1.316(5) . ?
N3 C10 1.339(4) . ?
C6 C5 1.373(5) . ?
C6 C7 1.396(5) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
O5 C32 1.272(5) . ?
C9 C8 1.388(5) . ?
C9 H9 0.9300 . ?
C8 C12 1.386(5) . ?
C10 C11 1.394(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.363(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(5) . ?
C13 C18 1.394(5) . ?
C16 C17 1.379(5) . ?
C16 C15 1.379(6) . ?
C16 H16 0.9300 . ?
C15 C14 1.381(5) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C17 C18 1.387(5) . ?
C17 H17 0.9300 . ?
C19 C20 1.498(5) . ?
C20 C25 1.359(5) . ?
C20 C21 1.373(5) . ?
C21 C22 1.391(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.357(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(5) . ?
C24 C25 1.394(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.369(5) . ?
C26 C31 1.387(5) . ?
C27 C28 1.379(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.382(5) . ?
C29 C32 1.495(5) . ?
C30 C31 1.380(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C33 H33 0.9300 . ?
