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#$Date: 2023-09-16 01:52:47 +0300 (Sat, 16 Sep 2023) $
#$Revision: 286361 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713956.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_7713956
loop_
_publ_author_name
'Wang, Zhi Gang'
'Ding, Tao'
'Fei, Jie'
_publ_section_title
;
 The gas-selective Zn-MOF exhibits selective sensing of Fe3+ ions by
 doping with Tb3+
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02721J
_journal_year                    2023
_chemical_formula_sum            'C23 H14 N6 O8 Tb0.07 Zn1.93'
_chemical_formula_weight         639.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-20 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.1190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4369(8)
_cell_length_b                   19.0618(8)
_cell_length_c                   14.3162(6)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      52.93
_cell_measurement_theta_min      3.32
_cell_volume                     4064.3(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22502
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.021
_diffrn_reflns_theta_max         53.021
_diffrn_reflns_theta_min         3.325
_exptl_absorpt_coefficient_mu    1.172
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.703
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0524
_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)+(0.1005P)²+9.3173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3268
_reflns_number_total             3705
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02721j2.cif
_cod_data_source_block           znz7371_0m_a_sq
_cod_original_cell_volume        4064.2(3)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7713956
_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.
;
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.892
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.6768(3) 0.76373(19) 0.6338(3) 0.0485(9) Uani 1 1 d . . . . .
C2 C 0.6966(3) 0.82365(19) 0.5986(3) 0.0489(9) Uani 1 1 d . . . . .
H2 H 0.667646 0.830828 0.518285 0.059 Uiso 1 1 calc R U . . .
C3 C 0.7572(3) 0.87374(18) 0.6759(3) 0.0452(9) Uani 1 1 d . . . . .
N3 N 0.4775(3) 0.62300(14) 0.2515(3) 0.0569(10) Uani 1 1 d . . . . .
H3A H 0.482198 0.657672 0.295288 0.068 Uiso 1 1 calc R U . . .
H3B H 0.470923 0.632056 0.186556 0.068 Uiso 1 1 calc R U . . .
C4 C 0.8007(3) 0.86186(19) 0.7938(3) 0.0479(9) Uani 1 1 d . . . . .
N4 N 0.49027(18) 0.53676(12) 0.3793(2) 0.0327(6) Uani 1 1 d . . . . .
H4A H 0.495644 0.564565 0.432133 0.039 Uiso 0.5 1 calc R U P A -1
C5 C 0.7779(3) 0.8045(2) 0.8294(3) 0.0616(12) Uani 1 1 d . . . . .
H5 H 0.804408 0.798490 0.909386 0.074 Uiso 1 1 calc R U . . .
N5 N 0.4736(3) 0.500000 0.2200(3) 0.0313(8) Uani 1 2 d S T P B .
C6 C 0.7174(3) 0.7556(2) 0.7515(3) 0.0583(11) Uani 1 1 d . . . . .
H6 H 0.703271 0.716023 0.778232 0.070 Uiso 1 1 calc R U . . .
C7 C 0.6120(3) 0.7103(2) 0.5487(3) 0.0538(10) Uani 1 1 d . . . . .
C9 C 0.8757(3) 0.90926(17) 0.8836(3) 0.0421(8) Uani 1 1 d . . . . .
C8 C 0.4806(2) 0.55579(16) 0.2839(2) 0.0355(7) Uani 1 1 d . . . . .
C10 C 0.7707(3) 0.9396(2) 0.6304(3) 0.0488(9) Uani 1 1 d . . . . .
C11 C 0.7857(3) 0.9378(2) 0.5467(3) 0.0553(10) Uani 1 1 d . . . . .
H11 H 0.791499 0.894182 0.519490 0.066 Uiso 1 1 calc R U . . .
C12 C 0.7923(4) 1.000000 0.5033(5) 0.0547(14) Uani 1 2 d S T P . .
H12 H 0.801220 1.000000 0.444389 0.066 Uiso 1 2 calc R U P . .
N2 N 0.7630(3) 1.000000 0.6723(4) 0.0501(11) Uani 1 2 d S T P . .
O1 O 0.60666(19) 0.65442(13) 0.5904(2) 0.0522(7) Uani 1 1 d . . . . .
O4 O 0.93243(18) 0.92512(13) 0.86531(19) 0.0471(7) Uani 1 1 d . . . . .
O5 O 0.87744(18) 0.92625(13) 0.9684(2) 0.0464(6) Uani 1 1 d . . . . .
O6 O 0.5678(2) 0.72363(16) 0.4444(2) 0.0726(10) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 0.59555(3) 0.500000 0.0338(3) Uani 0.965(4) 2 d S T P B 1
Tb1 Tb 0.500000 0.59555(3) 0.500000 0.0338(3) Uani 0.035(4) 2 d S T P B 1
Zn2 Zn 0.46935(4) 0.500000 0.07798(5) 0.0343(3) Uani 0.971(3) 2 d S T P B 1
Tb2 Tb 0.46935(4) 0.500000 0.07798(5) 0.0343(3) Uani 0.029(3) 2 d S T P B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -4.4782 11.8047 '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
C2 C1 C6 117.6(3) . . ?
C2 C1 C7 121.5(3) . . ?
C6 C1 C7 120.9(3) . . ?
C1 C2 C3 122.7(3) . . ?
C2 C3 C4 118.1(3) . . ?
C2 C3 C10 119.5(3) . . ?
C4 C3 C10 122.4(3) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 C9 119.2(3) . . ?
C3 C4 C9 121.1(3) . . ?
C8 N4 N4 105.95(17) . 6_565 ?
C8 N4 Zn1 129.5(2) . . ?
N4 N4 Zn1 124.53(7) 6_565 . ?
C4 C5 C6 121.2(4) . . ?
C8 N5 C8 103.0(3) 6_565 . ?
C8 N5 Zn2 128.31(17) 6_565 . ?
C8 N5 Zn2 128.31(17) . . ?
C5 C6 C1 120.5(4) . . ?
O6 C7 O1 124.8(4) . . ?
O6 C7 C1 119.1(4) . . ?
O1 C7 C1 116.1(3) . . ?
O5 C9 O4 126.7(3) . . ?
O5 C9 C4 118.1(3) . . ?
O4 C9 C4 115.1(3) . . ?
N4 C8 N3 124.6(3) . . ?
N4 C8 N5 112.5(3) . . ?
N3 C8 N5 122.8(3) . . ?
N2 C10 C11 122.5(4) . . ?
N2 C10 C3 115.9(3) . . ?
C11 C10 C3 121.5(3) . . ?
C12 C11 C10 119.0(4) . . ?
C11 C12 C11 118.9(5) . 6_575 ?
C10 N2 C10 117.9(5) 6_575 . ?
C7 O1 Zn1 120.3(3) . . ?
C9 O4 Zn2 137.0(2) . 7_666 ?
C9 O5 Zn2 117.6(2) . 3_556 ?
O1 Zn1 O1 109.72(16) . 2_656 ?
O1 Zn1 N4 102.11(11) . 2_656 ?
O1 Zn1 N4 116.28(12) 2_656 2_656 ?
O1 Zn1 N4 116.28(11) . . ?
O1 Zn1 N4 102.11(11) 2_656 . ?
N4 Zn1 N4 110.94(14) 2_656 . ?
N5 Zn2 O5 107.46(10) . 3_444 ?
N5 Zn2 O5 107.46(10) . 8_464 ?
O5 Zn2 O5 86.95(15) 3_444 8_464 ?
N5 Zn2 O4 95.81(10) . 7_666 ?
O5 Zn2 O4 156.65(10) 3_444 7_666 ?
O5 Zn2 O4 87.96(11) 8_464 7_666 ?
N5 Zn2 O4 95.81(10) . 4_646 ?
O5 Zn2 O4 87.96(11) 3_444 4_646 ?
O5 Zn2 O4 156.65(10) 8_464 4_646 ?
O4 Zn2 O4 87.73(16) 7_666 4_646 ?
N5 Zn2 Zn2 160.69(12) . 5_665 ?
O5 Zn2 Zn2 86.30(7) 3_444 5_665 ?
O5 Zn2 Zn2 86.30(7) 8_464 5_665 ?
O4 Zn2 Zn2 70.63(7) 7_666 5_665 ?
O4 Zn2 Zn2 70.63(7) 4_646 5_665 ?
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 C2 1.382(5) . ?
C1 C6 1.391(5) . ?
C1 C7 1.495(5) . ?
C2 C3 1.388(5) . ?
C3 C4 1.396(5) . ?
C3 C10 1.501(5) . ?
N3 C8 1.352(4) . ?
C4 C5 1.373(5) . ?
C4 C9 1.511(5) . ?
N4 C8 1.320(4) . ?
N4 N4 1.402(5) 6_565 ?
N4 Zn1 1.977(2) . ?
C5 C6 1.374(5) . ?
N5 C8 1.359(4) 6_565 ?
N5 C8 1.359(4) . ?
N5 Zn2 1.987(3) . ?
C7 O6 1.234(5) . ?
C7 O1 1.253(5) . ?
C9 O5 1.240(4) . ?
C9 O4 1.255(4) . ?
C10 N2 1.343(4) . ?
C10 C11 1.381(6) . ?
C11 C12 1.377(5) . ?
O1 Zn1 1.950(2) . ?
O4 Zn2 2.060(2) 7_666 ?
O5 Zn2 2.043(2) 3_556 ?
Zn2 Zn2 3.0392(12) 5_665 ?
