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#$Date: 2023-07-06 01:21:20 +0300 (Thu, 06 Jul 2023) $
#$Revision: 285003 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/94/1569458.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_1569458
loop_
_publ_author_name
'Matveevskaya, Vladislava V.'
'Pavlov, Dmitry I.'
'Ryadun, Alexey A.'
'Fedin, Vladimir P.'
'Potapov, Andrei S.'
_publ_section_title
;
 Synthesis, Crystal Structure, and Luminescent Sensing Properties of a
 Supramolecular 3D Zinc(II) Metal--Organic Framework with Terephthalate
 and Bis(imidazol-1-yl)methane Linkers
;
_journal_issue                   7
_journal_name_full               Inorganics
_journal_page_first              264
_journal_paper_doi               10.3390/inorganics11070264
_journal_volume                  11
_journal_year                    2023
_chemical_formula_sum            'C15 H12 N4 O4 Zn'
_chemical_formula_weight         377.66
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.3186(3)
_cell_length_b                   18.3186(3)
_cell_length_c                   11.6298(4)
_cell_measurement_reflns_used    5131
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      28.6940
_cell_measurement_theta_min      2.3620
_cell_volume                     3902.62(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13026
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.164
_diffrn_reflns_theta_min         2.074
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0358
_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)+(0.0391P)²+1.9681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3519
_reflns_number_total             4505
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2264504.cif
_cod_data_source_block           vt-33_sq
_cod_original_cell_volume        3902.62(19)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               1569458
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -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 0.51081(2) 0.25269(2) 0.74162(2) 0.03820(10) Uani 1 1 d . . . . .
O1 O 0.53986(10) 0.34983(9) 0.80232(16) 0.0593(5) Uani 1 1 d . . . . .
O2 O 0.45049(12) 0.31470(11) 0.9131(2) 0.0913(7) Uani 1 1 d . . . . .
O3 O 0.49587(9) 0.15780(8) 0.81255(14) 0.0533(4) Uani 1 1 d . . . . .
O4 O 0.58247(10) 0.17918(9) 0.94057(17) 0.0657(5) Uani 1 1 d . . . . .
N2 N 0.59503(10) 0.22604(9) 0.63460(17) 0.0454(4) Uani 1 1 d . . . . .
N3 N 0.68946(9) 0.22466(10) 0.52010(17) 0.0471(5) Uani 1 1 d . . . . .
C1 C 0.53384(13) 0.14094(12) 0.9000(2) 0.0470(5) Uani 1 1 d . . . . .
C2 C 0.49904(12) 0.43307(12) 0.9442(2) 0.0450(5) Uani 1 1 d . . . . .
C3 C 0.54247(13) 0.48878(13) 0.9046(2) 0.0515(6) Uani 1 1 d . . . . .
H3 H 0.571585 0.481572 0.840095 0.062 Uiso 1 1 calc R U . . .
C4 C 0.45679(14) 0.44449(13) 1.0399(2) 0.0533(6) Uani 1 1 d . . . . .
H4 H 0.427422 0.407024 1.067685 0.064 Uiso 1 1 calc R U . . .
C5 C 0.49602(14) 0.36028(13) 0.8831(2) 0.0531(6) Uani 1 1 d . . . . .
C7 C 0.51643(13) 0.06787(11) 0.95277(19) 0.0457(5) Uani 1 1 d . . . . .
C8 C 0.46212(15) -0.05133(13) 0.9370(2) 0.0567(7) Uani 1 1 d . . . . .
H8 H 0.436754 -0.085614 0.893605 0.068 Uiso 1 1 calc R U . . .
C9 C 0.47818(16) 0.01602(13) 0.8908(2) 0.0595(7) Uani 1 1 d . . . . .
H9 H 0.462998 0.026851 0.816447 0.071 Uiso 1 1 calc R U . . .
C10 C 0.64081(12) 0.26607(13) 0.5755(2) 0.0497(6) Uani 1 1 d . . . . .
H10 H 0.639613 0.316788 0.572449 0.060 Uiso 1 1 calc R U . . .
C11 C 0.67407(14) 0.15371(14) 0.5454(3) 0.0682(8) Uani 1 1 d . . . . .
H11 H 0.698921 0.112593 0.519541 0.082 Uiso 1 1 calc R U . . .
C12 C 0.61557(14) 0.15522(13) 0.6153(3) 0.0658(8) Uani 1 1 d . . . . .
H12 H 0.592574 0.114346 0.645962 0.079 Uiso 1 1 calc R U . . .
C13 C 0.750000 0.250000 0.4488(3) 0.0554(9) Uani 1 2 d S T P . .
H13A H 0.733457 0.289532 0.399828 0.067 Uiso 0.5 1 calc R U P . .
H13B H 0.766543 0.210467 0.399830 0.067 Uiso 0.5 1 calc R U P . .
C101 C 0.2515(3) 0.2945(5) 0.5128(7) 0.128(4) Uani 0.5 1 d . . P A -1
H10A H 0.248971 0.283146 0.431490 0.153 Uiso 0.5 1 calc R U P A -1
H10B H 0.242943 0.346495 0.521442 0.153 Uiso 0.5 1 calc R U P A -1
N101 N 0.3199(4) 0.2788(3) 0.5518(6) 0.0486(15) Uani 0.5 1 d . . P A -1
C201 C 0.4218(4) 0.2103(4) 0.5505(7) 0.101(2) Uani 0.5 1 d . . P A -1
H201 H 0.456726 0.175389 0.532041 0.121 Uiso 0.5 1 calc R U P A -1
C301 C 0.3583(4) 0.2177(5) 0.4992(10) 0.115(3) Uani 0.5 1 d . . P A -1
H301 H 0.340900 0.188890 0.439414 0.138 Uiso 0.5 1 calc R U P A -1
N102 N 0.1923(3) 0.2538(4) 0.5741(6) 0.0610(17) Uani 0.5 1 d . . P A -1
C102 C 0.1318(2) 0.2804(3) 0.6078(4) 0.0447(11) Uani 0.5 1 d . . P A -1
H102 H 0.118874 0.329089 0.597489 0.054 Uiso 0.5 1 calc R U P A -1
C202 C 0.1884(3) 0.1756(4) 0.6012(5) 0.0745(19) Uani 0.5 1 d . . P A -1
H202 H 0.222983 0.139919 0.584686 0.089 Uiso 0.5 1 calc R U P A -1
C203 C 0.1233(5) 0.1668(4) 0.6558(9) 0.065(2) Uani 0.5 1 d . . P A -1
H203 H 0.104786 0.123558 0.686023 0.078 Uiso 0.5 1 calc R U P A -1
C401 C 0.3693(5) 0.3028(5) 0.6328(7) 0.064(2) Uani 0.5 1 d . . P A -1
H401 H 0.361446 0.343234 0.679621 0.076 Uiso 0.5 1 calc R U P A -1
N1 N 0.0903(5) 0.2337(7) 0.6574(12) 0.0369(17) Uani 0.5 1 d . . P A -1
N202 N 0.4288(6) 0.2626(7) 0.6370(12) 0.042(2) Uani 0.5 1 d . . P A -1
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
N202 Zn1 O3 103.9(4) . . ?
N202 Zn1 O1 110.2(4) . . ?
O3 Zn1 O1 133.47(7) . . ?
N202 Zn1 N2 103.0(3) . . ?
O3 Zn1 N2 98.70(7) . . ?
O1 Zn1 N2 103.20(7) . . ?
N202 Zn1 C5 104.3(3) . . ?
O3 Zn1 C5 113.43(8) . . ?
O1 Zn1 C5 28.11(8) . . ?
N2 Zn1 C5 130.57(8) . . ?
C5 O1 Zn1 103.41(16) . . ?
C1 O3 Zn1 118.69(14) . . ?
C10 N2 C12 105.59(19) . . ?
C10 N2 Zn1 132.10(15) . . ?
C12 N2 Zn1 122.28(16) . . ?
C10 N3 C11 107.4(2) . . ?
C10 N3 C13 126.87(18) . . ?
C11 N3 C13 125.66(17) . . ?
O4 C1 O3 124.5(2) . . ?
O4 C1 C7 120.3(2) . . ?
O3 C1 C7 115.21(19) . . ?
C4 C2 C3 119.0(2) . . ?
C4 C2 C5 119.7(2) . . ?
C3 C2 C5 121.3(2) . . ?
C2 C3 C4 120.4(2) . 5_667 ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 5_667 . ?
C2 C4 C3 120.5(2) . 5_667 ?
C2 C4 H4 119.7 . . ?
C3 C4 H4 119.7 5_667 . ?
O2 C5 O1 123.0(2) . . ?
O2 C5 C2 119.3(2) . . ?
O1 C5 C2 117.7(2) . . ?
O2 C5 Zn1 74.56(15) . . ?
O1 C5 Zn1 48.48(12) . . ?
C2 C5 Zn1 165.7(2) . . ?
C8 C7 C9 118.6(2) 5_657 . ?
C8 C7 C1 121.0(2) 5_657 . ?
C9 C7 C1 120.4(2) . . ?
C7 C8 C9 120.0(2) 5_657 . ?
C7 C8 H8 120.0 5_657 . ?
C9 C8 H8 120.0 . . ?
C8 C9 C7 121.4(2) . . ?
C8 C9 H9 119.3 . . ?
C7 C9 H9 119.3 . . ?
N2 C10 N3 111.3(2) . . ?
N2 C10 H10 124.4 . . ?
N3 C10 H10 124.4 . . ?
C12 C11 N3 106.0(2) . . ?
C12 C11 H11 127.0 . . ?
N3 C11 H11 127.0 . . ?
C11 C12 N2 109.7(2) . . ?
C11 C12 H12 125.1 . . ?
N2 C12 H12 125.1 . . ?
N3 C13 N3 110.8(3) . 2_655 ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13A 109.5 2_655 . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13B 109.5 2_655 . ?
H13A C13 H13B 108.1 . . ?
N101 C101 N102 113.8(5) . . ?
N101 C101 H10A 108.8 . . ?
N102 C101 H10A 108.8 . . ?
N101 C101 H10B 108.8 . . ?
N102 C101 H10B 108.8 . . ?
H10A C101 H10B 107.7 . . ?
C101 N101 C401 139.7(9) . . ?
C101 N101 C301 117.9(7) . . ?
C401 N101 C301 102.4(7) . . ?
C301 C201 N202 109.7(8) . . ?
C301 C201 H201 125.1 . . ?
N202 C201 H201 125.1 . . ?
C201 C301 N101 108.5(8) . . ?
C201 C301 H301 125.8 . . ?
N101 C301 H301 125.8 . . ?
C102 N102 C202 105.4(5) . . ?
C102 N102 C101 126.0(6) . . ?
C202 N102 C101 128.5(6) . . ?
N102 C102 N1 113.5(7) . . ?
N102 C102 H102 123.2 . . ?
N1 C102 H102 123.2 . . ?
C203 C202 N102 105.0(5) . . ?
C203 C202 H202 127.5 . . ?
N102 C202 H202 127.5 . . ?
C202 C203 N1 106.7(8) . . ?
C202 C203 H203 126.7 . . ?
N1 C203 H203 126.7 . . ?
N202 C401 N101 112.9(10) . . ?
N202 C401 H401 123.5 . . ?
N101 C401 H401 123.5 . . ?
C102 N1 C203 109.3(9) . . ?
C401 N202 C201 106.3(11) . . ?
C401 N202 Zn1 135.8(10) . . ?
C201 N202 Zn1 117.3(7) . . ?
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 N202 1.941(15) . ?
Zn1 O3 1.9435(15) . ?
Zn1 O1 1.9870(16) . ?
Zn1 N2 2.0414(18) . ?
Zn1 C5 2.581(2) . ?
O1 C5 1.250(3) . ?
O2 C5 1.231(3) . ?
O3 C1 1.270(3) . ?
O4 C1 1.227(3) . ?
N2 C10 1.309(3) . ?
N2 C12 1.369(3) . ?
N3 C10 1.336(3) . ?
N3 C11 1.362(3) . ?
N3 C13 1.460(3) . ?
C1 C7 1.507(3) . ?
C2 C4 1.372(3) . ?
C2 C3 1.373(3) . ?
C2 C5 1.512(3) . ?
C3 C4 1.382(3) 5_667 ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C7 C8 1.375(3) 5_657 ?
C7 C9 1.383(3) . ?
C8 C9 1.377(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.346(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C101 N101 1.363(9) . ?
C101 N102 1.497(8) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
N101 C401 1.379(11) . ?
N101 C301 1.456(11) . ?
C201 C301 1.314(9) . ?
C201 N202 1.396(15) . ?
C201 H201 0.9300 . ?
C301 H301 0.9300 . ?
N102 C102 1.272(7) . ?
N102 C202 1.469(9) . ?
C102 N1 1.282(15) . ?
C102 H102 0.9300 . ?
C202 C203 1.361(11) . ?
C202 H202 0.9300 . ?
C203 N1 1.367(13) . ?
C203 H203 0.9300 . ?
C401 N202 1.316(13) . ?
C401 H401 0.9300 . ?
