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#$Date: 2021-03-03 10:18:26 +0200 (Wed, 03 Mar 2021) $
#$Revision: 262383 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560772.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_1560772
loop_
_publ_author_name
'Jin, Haoqing'
'Xu, Jianing'
'Zhang, Liying'
'Ma, Bing'
'Shi, Xiangxiang'
'Fan, Yong'
'Wang, Li'
_publ_section_title
;
 Multi-responsive luminescent sensor based on Zn (II) metal-organic
 framework for selective sensing of Cr(III), Cr(VI) ions and p-nitrotolune
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              168
_journal_page_last               174
_journal_paper_doi               10.1016/j.jssc.2018.08.035
_journal_volume                  268
_journal_year                    2018
_chemical_formula_sum            'C25 H16 N2 O8 Zn2'
_chemical_formula_weight         603.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.337(3)
_cell_length_b                   16.241(3)
_cell_length_c                   12.950(3)
_cell_measurement_reflns_used    3747
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      2.16
_cell_volume                     2321.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18584
_diffrn_reflns_theta_full        24.25
_diffrn_reflns_theta_max         24.25
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    2.122
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         3747
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0356P)²+2.1779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                3427
_reflns_number_total             3747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-268-168.cif
_cod_data_source_block           1
_cod_original_cell_volume        2321.7(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560772
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.74829(18) 0.83222(11) 1.23769(15) 0.0367(4) Uani 1 1 d . . .
C13 C 1.2528(3) 0.76565(17) 0.9943(3) 0.0373(7) Uani 1 1 d . . .
C12 C 1.2328(3) 0.7794(2) 1.0859(3) 0.0463(8) Uani 1 1 d . . .
C14 C 1.1804(3) 0.70716(19) 0.9131(3) 0.0401(7) Uani 1 1 d . . .
C15 C 1.0887(3) 0.66346(17) 0.9222(2) 0.0342(6) Uani 1 1 d . . .
C11 C 1.1422(3) 0.73644(19) 1.0975(3) 0.0429(7) Uani 1 1 d . . .
C10 C 1.0706(2) 0.67928(16) 1.0147(2) 0.0294(6) Uani 1 1 d . . .
O6 O 1.15105(18) 0.53129(13) 1.17932(17) 0.0411(5) Uani 1 1 d . . .
C9 C 1.0990(2) 0.54014(17) 1.2390(3) 0.0351(6) Uani 1 1 d . . .
N2 N 0.45230(19) 1.09017(12) 0.16097(18) 0.0263(5) Uani 1 1 d . . .
C21 C 0.3661(4) 1.0409(2) 0.1586(3) 0.0639(11) Uani 1 1 d . . .
H13 H 0.3227 1.0093 0.0930 0.077 Uiso 1 1 calc R . .
C25 C 0.5126(4) 1.1353(2) 0.2535(3) 0.0654(12) Uani 1 1 d . . .
H16 H 0.5733 1.1700 0.2549 0.078 Uiso 1 1 calc R . .
Zn1 Zn 0.51521(3) 0.903343(17) 0.97747(2) 0.02361(10) Uani 1 1 d U . .
Zn2 Zn 0.28473(3) 1.052079(17) 0.75090(2) 0.02422(10) Uani 1 1 d . . .
O1 O 0.38484(17) 1.00730(10) 0.90639(14) 0.0236(4) Uani 1 1 d . . .
N1 N 0.33666(19) 1.05890(12) 0.62937(18) 0.0262(5) Uani 1 1 d . . .
O2 O 0.66315(18) 0.81800(11) 1.04672(16) 0.0386(5) Uani 1 1 d . . .
O4 O 0.3677(2) 0.80215(16) 0.9007(2) 0.0634(7) Uani 1 1 d . . .
C18 C 0.3804(2) 1.07474(15) 0.4437(2) 0.0247(5) Uani 1 1 d . . .
C23 C 0.4026(2) 1.08169(15) 0.3442(2) 0.0244(5) Uani 1 1 d . . .
C4 C 0.8849(2) 0.68885(16) 1.2721(2) 0.0304(6) Uani 1 1 d . . .
C3 C 0.8310(2) 0.73181(15) 1.1685(2) 0.0269(5) Uani 1 1 d . . .
C19 C 0.4408(3) 1.12375(18) 0.5406(2) 0.0349(6) Uani 1 1 d . . .
C8 C 0.8631(2) 0.71250(15) 1.0849(2) 0.0286(6) Uani 1 1 d . . .
C1 C 0.7395(2) 0.79943(15) 1.1481(2) 0.0280(6) Uani 1 1 d . . .
C16 C 0.2773(3) 1.01152(17) 0.5358(2) 0.0362(7) Uani 1 1 d . . .
O5 O 0.4164(2) 0.86435(14) 1.0621(2) 0.0565(6) Uani 1 1 d U . .
C5 C 0.9692(2) 0.62703(17) 1.2910(2) 0.0322(6) Uani 1 1 d . . .
C2 C 0.3508(3) 0.81338(19) 0.9843(3) 0.0440(8) Uani 1 1 d . . .
C22 C 0.3396(4) 1.0350(2) 0.2472(3) 0.0629(11) Uani 1 1 d . . .
H14 H 0.2788 0.9996 0.2435 0.075 Uiso 1 1 calc R . .
C17 C 0.2968(3) 1.01764(17) 0.4432(2) 0.0369(7) Uani 1 1 d . . .
H10 H 0.2550 0.9842 0.3792 0.044 Uiso 1 1 calc R . .
C20 C 0.4173(3) 1.11433(17) 0.6308(2) 0.0354(6) Uani 1 1 d . . .
C24 C 0.4905(4) 1.1334(2) 0.3450(3) 0.0683(12) Uani 1 1 d . . .
H15 H 0.5341 1.1668 0.4086 0.082 Uiso 1 1 calc R . .
O7 O 1.1241(2) 0.49575(16) 1.3237(2) 0.0733(9) Uani 1 1 d . . .
O8 O 0.97708(16) 0.63466(11) 1.01813(15) 0.0327(4) Uani 1 1 d . . .
C7 C 0.9512(2) 0.65228(15) 1.1068(2) 0.0260(5) Uani 1 1 d . . .
C6 C 1.0048(2) 0.60763(15) 1.2092(2) 0.0290(6) Uani 1 1 d . . .
H4 H 0.828(2) 0.7415(16) 1.009(2) 0.030(7) Uiso 1 1 d . . .
H8 H 1.033(2) 0.6239(17) 0.867(2) 0.031(7) Uiso 1 1 d . . .
H11 H 0.497(3) 1.1610(18) 0.550(2) 0.037(8) Uiso 1 1 d . . .
H2 H 0.861(3) 0.7013(18) 1.334(3) 0.042(8) Uiso 1 1 d . . .
H7 H 1.194(3) 0.697(2) 0.850(3) 0.062(10) Uiso 1 1 d . . .
H9 H 0.220(3) 0.972(2) 0.533(3) 0.048(9) Uiso 1 1 d . . .
H3 H 1.006(3) 0.5994(19) 1.366(3) 0.048(9) Uiso 1 1 d . . .
H1 H 0.333(3) 0.9975(17) 0.911(2) 0.024(8) Uiso 1 1 d . . .
H12 H 0.456(3) 1.1491(19) 0.696(3) 0.044(8) Uiso 1 1 d . . .
H5 H 1.131(3) 0.7447(19) 1.169(3) 0.051(9) Uiso 1 1 d . . .
H6 H 1.282(4) 0.823(3) 1.141(4) 0.089(13) Uiso 1 1 d . . .
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
C1 O3 Zn2 123.67(16) . 3_677
C12 C13 C14 118.1(3) . .
C12 C13 C2 118.0(3) . 1_655
C14 C13 C2 123.9(3) . 1_655
C13 C12 C11 119.4(3) . .
C15 C14 C13 123.7(3) . .
C10 C15 C14 116.6(3) . .
C12 C11 C10 121.2(3) . .
C15 C10 O8 113.8(2) . .
C15 C10 C11 120.9(3) . .
O8 C10 C11 125.2(2) . .
C9 O6 Zn2 110.14(18) . 4_676
O6 C9 O7 120.3(3) . .
O6 C9 C6 119.1(2) . .
O7 C9 C6 120.6(2) . .
C25 N2 C21 118.8(2) . .
C25 N2 Zn1 121.78(18) . 3_676
C21 N2 Zn1 119.41(19) . 3_676
N2 C21 C22 121.9(3) . .
N2 C25 C24 122.7(3) . .
N2 Zn1 O1 108.81(8) 3_676 3_677
N2 Zn1 O5 152.78(10) 3_676 .
O1 Zn1 O5 97.54(9) 3_677 .
N2 Zn1 O2 86.29(8) 3_676 .
O1 Zn1 O2 91.72(8) 3_677 .
O5 Zn1 O2 99.98(9) . .
N2 Zn1 O1 89.23(7) 3_676 .
O1 Zn1 O1 81.59(8) 3_677 .
O5 Zn1 O1 87.91(8) . .
O2 Zn1 O1 170.31(7) . .
N2 Zn1 O4 94.93(9) 3_676 .
O1 Zn1 O4 155.79(8) 3_677 .
O5 Zn1 O4 58.35(9) . .
O2 Zn1 O4 94.57(9) . .
O1 Zn1 O4 94.38(8) . .
O3 Zn2 N1 99.33(8) 3_677 .
O3 Zn2 O1 109.64(7) 3_677 .
N1 Zn2 O1 124.31(8) . .
O3 Zn2 O6 121.97(9) 3_677 4_475
N1 Zn2 O6 99.42(8) . 4_475
O1 Zn2 O6 103.47(8) . 4_475
Zn2 O1 Zn1 112.58(8) . 3_677
Zn2 O1 Zn1 135.14(9) . .
Zn1 O1 Zn1 98.41(8) 3_677 .
C20 N1 C16 120.0(2) . .
C20 N1 Zn2 122.59(18) . .
C16 N1 Zn2 116.93(17) . .
C1 O2 Zn1 133.58(16) . .
C2 O4 Zn1 85.7(2) . .
C17 C18 C19 119.1(2) . .
C17 C18 C23 119.2(2) . .
C19 C18 C23 121.7(2) . .
C24 C23 C22 118.0(2) . .
C24 C23 C18 120.6(2) . .
C22 C23 C18 121.4(2) . .
C5 C4 C3 122.2(2) . .
C8 C3 C4 118.2(2) . .
C8 C3 C1 119.6(2) . .
C4 C3 C1 122.2(2) . .
C20 C19 C18 119.2(3) . .
C3 C8 C7 118.9(2) . .
O3 C1 O2 125.7(2) . .
O3 C1 C3 113.7(2) . .
O2 C1 C3 120.5(2) . .
C17 C16 N1 121.8(2) . .
C2 O5 Zn1 95.58(19) . .
C6 C5 C4 120.7(3) . .
O4 C2 O5 120.3(3) . .
O4 C2 C13 118.2(3) . 1_455
O5 C2 C13 121.6(3) . 1_455
C21 C22 C23 119.5(3) . .
C16 C17 C18 118.7(3) . .
C19 C20 N1 121.2(3) . .
C25 C24 C23 119.0(3) . .
C7 O8 C10 115.7(2) . .
O8 C7 C6 120.4(2) . .
O8 C7 C8 115.7(2) . .
C6 C7 C8 123.7(2) . .
C5 C6 C7 116.3(2) . .
C5 C6 C9 116.7(2) . .
C7 C6 C9 127.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 C1 1.237(3) .
O3 Zn2 1.9424(18) 3_677
C13 C12 1.334(4) .
C13 C14 1.403(4) .
C13 C2 1.489(4) 1_655
C12 C11 1.381(4) .
C14 C15 1.384(4) .
C15 C10 1.338(4) .
C11 C10 1.395(4) .
C10 O8 1.380(3) .
O6 C9 1.214(3) .
O6 Zn2 2.0118(19) 4_676
C9 O7 1.231(3) .
C9 C6 1.516(4) .
N2 C25 1.315(4) .
N2 C21 1.320(4) .
N2 Zn1 2.007(2) 3_676
C21 C22 1.330(4) .
C25 C24 1.330(4) .
Zn1 N2 2.007(2) 3_676
Zn1 O1 2.0572(18) 3_677
Zn1 O5 2.069(2) .
Zn1 O2 2.1435(18) .
Zn1 O1 2.2277(17) .
Zn1 O4 2.321(3) .
Zn2 O3 1.9424(18) 3_677
Zn2 N1 1.949(2) .
Zn2 O1 1.9717(18) .
Zn2 O6 2.0118(19) 4_475
O1 Zn1 2.0572(18) 3_677
N1 C20 1.336(3) .
N1 C16 1.343(3) .
O2 C1 1.263(3) .
O4 C2 1.205(4) .
C18 C17 1.385(4) .
C18 C19 1.388(4) .
C18 C23 1.437(3) .
C23 C24 1.368(4) .
C23 C22 1.372(4) .
C4 C5 1.386(4) .
C4 C3 1.390(4) .
C3 C8 1.346(4) .
C3 C1 1.511(3) .
C19 C20 1.332(4) .
C8 C7 1.394(4) .
C16 C17 1.327(4) .
O5 C2 1.276(4) .
C5 C6 1.353(4) .
C2 C13 1.489(4) 1_455
O8 C7 1.353(3) .
C7 C6 1.393(4) .
