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#$Date: 2023-09-27 02:06:14 +0300 (Wed, 27 Sep 2023) $
#$Revision: 286547 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714029.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_7714029
loop_
_publ_author_name
'Lin, Wenxin'
'Wang, Yijia'
'Zhang, Haoke'
'Shan, Kei Hoi'
'Si, Panpan'
'Yu, Shijiang'
'Wang, Zhen'
'Zhao, Dian'
'Gao, Junkuo'
'Wu, Minghua'
'Tang, Ben Zhong'
_publ_section_title
;
 Differential Fluorescent Response to Amino Acids based on Metal-Organic
 Framework Zn-PBC
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02522E
_journal_year                    2023
_chemical_formula_sum            'C19 H11 N O4 Zn'
_chemical_formula_weight         382.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-05-18 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.180(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3095(8)
_cell_length_b                   15.1037(11)
_cell_length_c                   15.3202(12)
_cell_measurement_reflns_used    3622
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.965
_cell_measurement_theta_min      2.661
_cell_volume                     1921.4(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_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  0.0358
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9655
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.988
_diffrn_reflns_theta_min         1.894
_diffrn_source                   'Bruker P4'
_exptl_absorpt_coefficient_mu    1.298
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0306
_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)+(0.0454P)²+0.5555P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1485
_reflns_number_total             1845
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02522e1.cif
_cod_data_source_block           ZnL
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7714029
_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.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, 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
Zn1 Zn 0.2500 0.01717(2) -0.5000 0.04436(17) Uani 1 2 d S T P . .
O2 O 0.1497(2) 0.09193(12) -0.41355(11) 0.0537(5) Uani 1 1 d . . . . .
O15 O -0.0423(2) -0.00884(10) -0.39931(11) 0.0506(5) Uani 1 1 d . . . . .
N5 N -0.2500 0.38121(15) 0.0000 0.0347(6) Uani 1 2 d S T P . .
C2 C -0.2500 0.19824(19) 0.0000 0.0346(7) Uani 1 2 d S T P . .
H2 H -0.2500 0.1367 0.0000 0.042 Uiso 1 2 calc R U P . .
C3 C -0.1892(3) 0.33561(13) -0.06616(13) 0.0339(5) Uani 1 1 d . . . . .
H3 H -0.1448 0.3671 -0.1115 0.041 Uiso 1 1 calc R U . . .
C4 C 0.0319(3) 0.05984(15) -0.37552(14) 0.0431(6) Uani 1 1 d . . . . .
C6 C -0.1301(3) 0.19737(14) -0.14827(13) 0.0344(5) Uani 1 1 d . . . . .
C8 C -0.1892(3) 0.24400(13) -0.07050(13) 0.0314(5) Uani 1 1 d . . . . .
C9 C -0.1962(3) 0.11660(15) -0.17404(14) 0.0456(6) Uani 1 1 d . . . . .
H9 H -0.2776 0.0919 -0.1420 0.055 Uiso 1 1 calc R U . . .
C10 C -0.1434(3) 0.07249(15) -0.24615(15) 0.0471(6) Uani 1 1 d . . . . .
H10 H -0.1896 0.0185 -0.2622 0.056 Uiso 1 1 calc R U . . .
C12 C -0.0215(3) 0.10788(14) -0.29521(14) 0.0385(5) Uani 1 1 d . . . . .
C13 C -0.0081(3) 0.23269(15) -0.19779(14) 0.0399(5) Uani 1 1 d . . . . .
H13 H 0.0381 0.2867 -0.1819 0.048 Uiso 1 1 calc R U . . .
C15 C 0.0448(3) 0.18828(16) -0.27009(14) 0.0432(6) Uani 1 1 d . . . . .
H15 H 0.1262 0.2128 -0.3024 0.052 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
O2 Zn1 O2 109.29(11) 2_554 . ?
O2 Zn1 N5 125.35(5) 2_554 3_544 ?
O2 Zn1 N5 125.35(5) . 3_544 ?
O2 Zn1 O15 84.52(7) 2_554 5_554 ?
O2 Zn1 O15 99.18(7) . 5_554 ?
N5 Zn1 O15 86.83(4) 3_544 5_554 ?
O2 Zn1 O15 99.18(7) 2_554 6_655 ?
O2 Zn1 O15 84.52(7) . 6_655 ?
N5 Zn1 O15 86.83(4) 3_544 6_655 ?
O15 Zn1 O15 173.65(8) 5_554 6_655 ?
C4 O2 Zn1 116.90(15) . . ?
C4 O15 Zn1 126.50(15) . 5_554 ?
C3 N5 C3 118.1(2) . 2_455 ?
C3 N5 Zn1 120.93(12) . 3_455 ?
C3 N5 Zn1 120.93(12) 2_455 3_455 ?
C8 C2 C8 120.5(3) 2_455 . ?
C8 C2 H2 119.7 2_455 . ?
C8 C2 H2 119.7 . . ?
N5 C3 C8 123.40(19) . . ?
N5 C3 H3 118.3 . . ?
C8 C3 H3 118.3 . . ?
O15 C4 O2 124.6(2) . . ?
O15 C4 C12 118.6(2) . . ?
O2 C4 C12 116.8(2) . . ?
C9 C6 C13 117.97(19) . . ?
C9 C6 C8 120.37(19) . . ?
C13 C6 C8 121.66(19) . . ?
C3 C8 C2 117.23(19) . . ?
C3 C8 C6 120.89(18) . . ?
C2 C8 C6 121.87(19) . . ?
C10 C9 C6 121.2(2) . . ?
C10 C9 H9 119.4 . . ?
C6 C9 H9 119.4 . . ?
C9 C10 C12 120.6(2) . . ?
C9 C10 H10 119.7 . . ?
C12 C10 H10 119.7 . . ?
C15 C12 C10 118.6(2) . . ?
C15 C12 C4 121.5(2) . . ?
C10 C12 C4 119.9(2) . . ?
C15 C13 C6 120.7(2) . . ?
C15 C13 H13 119.7 . . ?
C6 C13 H13 119.7 . . ?
C13 C15 C12 121.0(2) . . ?
C13 C15 H15 119.5 . . ?
C12 C15 H15 119.5 . . ?
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 O2 1.9514(16) 2_554 ?
Zn1 O2 1.9514(16) . ?
Zn1 N5 2.053(2) 3_544 ?
Zn1 O15 2.2744(19) 5_554 ?
Zn1 O15 2.2744(19) 6_655 ?
O2 C4 1.255(3) . ?
O15 C4 1.253(3) . ?
O15 Zn1 2.2744(19) 5_554 ?
N5 C3 1.340(2) . ?
N5 C3 1.340(2) 2_455 ?
N5 Zn1 2.053(2) 3_455 ?
C2 C8 1.393(2) 2_455 ?
C2 C8 1.393(2) . ?
C2 H2 0.9300 . ?
C3 C8 1.385(3) . ?
C3 H3 0.9300 . ?
C4 C12 1.509(3) . ?
C6 C9 1.389(3) . ?
C6 C13 1.395(3) . ?
C6 C8 1.484(3) . ?
C9 C10 1.376(3) . ?
C9 H9 0.9300 . ?
C10 C12 1.391(3) . ?
C10 H10 0.9300 . ?
C12 C15 1.382(3) . ?
C13 C15 1.381(3) . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N5 C3 C8 1.45(16) 2_455 . . . ?
Zn1 N5 C3 C8 -178.55(16) 3_455 . . . ?
Zn1 O15 C4 O2 -86.0(3) 5_554 . . . ?
Zn1 O15 C4 C12 94.5(2) 5_554 . . . ?
Zn1 O2 C4 O15 -13.0(3) . . . . ?
Zn1 O2 C4 C12 166.40(15) . . . . ?
N5 C3 C8 C2 -2.8(3) . . . . ?
N5 C3 C8 C6 175.89(18) . . . . ?
C8 C2 C8 C3 1.29(14) 2_455 . . . ?
C8 C2 C8 C6 -177.4(2) 2_455 . . . ?
C9 C6 C8 C3 -148.4(2) . . . . ?
C13 C6 C8 C3 31.3(3) . . . . ?
C9 C6 C8 C2 30.2(3) . . . . ?
C13 C6 C8 C2 -150.1(2) . . . . ?
C13 C6 C9 C10 0.0(4) . . . . ?
C8 C6 C9 C10 179.7(2) . . . . ?
C6 C9 C10 C12 0.1(4) . . . . ?
C9 C10 C12 C15 -0.2(4) . . . . ?
C9 C10 C12 C4 -178.3(2) . . . . ?
O15 C4 C12 C15 -173.8(2) . . . . ?
O2 C4 C12 C15 6.7(3) . . . . ?
O15 C4 C12 C10 4.2(3) . . . . ?
O2 C4 C12 C10 -175.2(2) . . . . ?
C9 C6 C13 C15 -0.1(3) . . . . ?
C8 C6 C13 C15 -179.8(2) . . . . ?
C6 C13 C15 C12 0.0(4) . . . . ?
C10 C12 C15 C13 0.2(4) . . . . ?
C4 C12 C15 C13 178.3(2) . . . . ?
