#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:22:08 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/98/7239845.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_7239845
loop_
_publ_author_name
'Zhou, Xiaojing'
'Guo, Xiaolei'
'Liu, Lili'
'Zhai, Haidong'
'Meng, Qingguo'
'Shi, Zhan'
'Tai, Xishi'
_publ_section_title
;
 Two d10 luminescent metal--organic frameworks as dual functional
 luminescent sensors for (Fe3+,Cu2+) and 2,4,6-trinitrophenol (TNP) with
 high selectivity and sensitivity
;
_journal_issue                   8
_journal_name_full               'RSC Advances'
_journal_page_first              4817
_journal_page_last               4824
_journal_paper_doi               10.1039/C9RA07709J
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C68 H54 N8 O14 Zn3'
_chemical_formula_weight         1403.30
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-08-29 deposited with the CCDC.	2020-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                102.708(2)
_cell_angle_beta                 91.104(3)
_cell_angle_gamma                116.101(2)
_cell_formula_units_Z            1
_cell_length_a                   13.3539(7)
_cell_length_b                   13.6334(7)
_cell_length_c                   13.6928(7)
_cell_measurement_reflns_used    8457
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.841
_cell_measurement_theta_min      2.374
_cell_volume                     2164.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31918
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_correction_T_min  0.7725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0568P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                5188
_reflns_number_total             7618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ra07709j2.cif
_cod_data_source_block           111
_cod_depositor_comments
'Adding full bibliography for 7239844--7239845.cif.'
_cod_original_cell_volume        2164.58(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239845
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.5000 0.5000 0.5000 0.02428(16) Uani 1 2 d S
Zn2 Zn 0.44135(4) 0.39035(3) 0.24412(3) 0.03036(14) Uani 1 1 d .
O5 O 0.5046(2) -0.45658(18) 0.35712(16) 0.0287(6) Uani 1 1 d .
O1 O 0.5076(2) 0.3018(2) 0.29610(18) 0.0408(7) Uani 1 1 d .
O3 O 1.3412(2) 0.35936(19) 0.45159(17) 0.0336(6) Uani 1 1 d .
O2 O 0.5823(2) 0.4077(2) 0.45507(17) 0.0338(6) Uani 1 1 d .
O6 O 0.6201(2) -0.4566(2) 0.24410(18) 0.0369(7) Uani 1 1 d .
O4 O 1.2893(2) 0.3154(2) 0.28435(19) 0.0456(7) Uani 1 1 d .
N2 N 0.3697(3) 0.4661(3) 0.1566(2) 0.0347(8) Uani 1 1 d .
N1 N 0.4420(3) 0.3148(2) 0.0919(2) 0.0377(8) Uani 1 1 d .
N3 N 0.8048(3) 0.0764(2) 0.4158(2) 0.0379(8) Uani 1 1 d .
C29 C 0.7502(3) -0.2199(3) 0.3114(2) 0.0258(8) Uani 1 1 d .
H29 H 0.7838 -0.2606 0.2716 0.031 Uiso 1 1 calc R
C6 C 0.3618(3) 0.4310(3) 0.0552(3) 0.0339(9) Uani 1 1 d .
C28 C 0.6496(3) -0.2781(3) 0.3455(2) 0.0235(8) Uani 1 1 d .
C25 C 0.7535(3) -0.0434(3) 0.3905(3) 0.0286(8) Uani 1 1 d .
C11 C 0.5659(3) 0.3276(3) 0.3806(3) 0.0325(9) Uani 1 1 d .
C30 C 0.8025(3) -0.1039(3) 0.3342(2) 0.0295(9) Uani 1 1 d .
H30 H 0.8725 -0.0651 0.3113 0.035 Uiso 1 1 calc R
C27 C 0.5998(3) -0.2189(3) 0.4025(3) 0.0285(8) Uani 1 1 d .
H27 H 0.5308 -0.2580 0.4268 0.034 Uiso 1 1 calc R
C26 C 0.6517(3) -0.1017(3) 0.4238(3) 0.0325(9) Uani 1 1 d .
H26 H 0.6169 -0.0610 0.4617 0.039 Uiso 1 1 calc R
C12 C 0.6238(3) 0.2575(3) 0.3918(3) 0.0326(9) Uani 1 1 d .
C31 C 0.5912(3) -0.4043(3) 0.3150(3) 0.0295(9) Uani 1 1 d .
C21 C 1.1484(3) 0.2526(3) 0.3862(3) 0.0321(9) Uani 1 1 d .
C17 C 0.7063(3) 0.2925(3) 0.4721(3) 0.0389(10) Uani 1 1 d .
H17 H 0.7238 0.3601 0.5223 0.047 Uiso 1 1 calc R
C13 C 0.5981(4) 0.1575(3) 0.3210(3) 0.0507(12) Uani 1 1 d .
H13 H 0.5410 0.1312 0.2657 0.061 Uiso 1 1 calc R
C24 C 1.2697(3) 0.3141(3) 0.3750(3) 0.0342(10) Uani 1 1 d .
C15 C 0.7379(3) 0.1328(3) 0.4083(3) 0.0362(9) Uani 1 1 d .
C16 C 0.7633(3) 0.2319(3) 0.4807(3) 0.0386(10) Uani 1 1 d .
H16 H 0.8202 0.2578 0.5362 0.046 Uiso 1 1 calc R
C10 C 0.3301(4) 0.5390(4) 0.1960(3) 0.0493(12) Uani 1 1 d .
H10 H 0.3356 0.5627 0.2674 0.059 Uiso 1 1 calc R
C18 C 0.9215(3) 0.1366(3) 0.4061(3) 0.0370(10) Uani 1 1 d .
C5 C 0.4045(3) 0.3482(3) 0.0203(3) 0.0355(10) Uani 1 1 d .
C23 C 1.0031(3) 0.1333(3) 0.4671(3) 0.0399(10) Uani 1 1 d .
H23 H 0.9813 0.0900 0.5156 0.048 Uiso 1 1 calc R
C2 C 0.4832(5) 0.1937(4) -0.0362(3) 0.0760(18) Uani 1 1 d .
H2 H 0.5108 0.1397 -0.0544 0.091 Uiso 1 1 calc R
C1 C 0.4812(4) 0.2395(4) 0.0635(3) 0.0571(14) Uani 1 1 d .
H1 H 0.5088 0.2166 0.1142 0.068 Uiso 1 1 calc R
C14 C 0.6545(4) 0.0958(3) 0.3299(3) 0.0505(12) Uani 1 1 d .
H14 H 0.6353 0.0268 0.2810 0.061 Uiso 1 1 calc R
C20 C 1.0665(4) 0.2549(4) 0.3255(3) 0.0546(13) Uani 1 1 d .
H20 H 1.0880 0.2961 0.2755 0.065 Uiso 1 1 calc R
N4 N 0.8799(4) 0.4827(3) 0.2995(3) 0.0665(12) Uani 1 1 d .
C22 C 1.1155(3) 0.1917(3) 0.4586(3) 0.0405(10) Uani 1 1 d .
H22 H 1.1706 0.1904 0.5024 0.049 Uiso 1 1 calc R
C7 C 0.3162(4) 0.4728(4) -0.0068(3) 0.0530(12) Uani 1 1 d .
H7 H 0.3125 0.4488 -0.0780 0.064 Uiso 1 1 calc R
C9 C 0.2815(5) 0.5814(5) 0.1371(4) 0.0720(16) Uani 1 1 d .
H9 H 0.2525 0.6316 0.1671 0.086 Uiso 1 1 calc R
C19 C 0.9538(4) 0.1987(4) 0.3354(3) 0.0528(12) Uani 1 1 d .
H19 H 0.8989 0.2030 0.2937 0.063 Uiso 1 1 calc R
C3 C 0.4445(5) 0.2281(4) -0.1077(3) 0.0707(16) Uani 1 1 d .
H3 H 0.4442 0.1973 -0.1771 0.085 Uiso 1 1 calc R
C4 C 0.4057(4) 0.3068(3) -0.0807(3) 0.0498(12) Uani 1 1 d .
H4 H 0.3803 0.3323 -0.1305 0.060 Uiso 1 1 calc R
C8 C 0.2765(5) 0.5482(5) 0.0325(4) 0.0734(17) Uani 1 1 d .
H8 H 0.2462 0.5772 -0.0106 0.088 Uiso 1 1 calc R
C34 C 0.7974(5) 0.4088(5) 0.2274(5) 0.0883(19) Uani 1 1 d .
H34 H 0.7274 0.4113 0.2295 0.106 Uiso 1 1 calc R
C33 C 0.8643(5) 0.5625(4) 0.3773(4) 0.0801(17) Uani 1 1 d .
H33A H 0.7906 0.5588 0.3616 0.120 Uiso 1 1 calc R
H33B H 0.9235 0.6389 0.3811 0.120 Uiso 1 1 calc R
H33C H 0.8683 0.5446 0.4423 0.120 Uiso 1 1 calc R
C32 C 0.9893(6) 0.4857(6) 0.3055(6) 0.135(3) Uani 1 1 d .
H32A H 1.0043 0.4687 0.3685 0.202 Uiso 1 1 calc R
H32B H 1.0469 0.5611 0.3042 0.202 Uiso 1 1 calc R
H32C H 0.9909 0.4295 0.2479 0.202 Uiso 1 1 calc R
O7 O 0.8021(4) 0.3372(4) 0.1580(4) 0.1323(19) Uani 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
O2 Zn1 O2 179.999(1) 2_666 .
O2 Zn1 O3 92.83(10) 2_666 2_766
O2 Zn1 O3 87.17(10) . 2_766
O2 Zn1 O3 87.17(10) 2_666 1_455
O2 Zn1 O3 92.83(10) . 1_455
O3 Zn1 O3 180.0 2_766 1_455
O2 Zn1 O5 91.93(9) 2_666 2_656
O2 Zn1 O5 88.07(9) . 2_656
O3 Zn1 O5 92.29(9) 2_766 2_656
O3 Zn1 O5 87.71(9) 1_455 2_656
O2 Zn1 O5 88.07(9) 2_666 1_565
O2 Zn1 O5 91.93(9) . 1_565
O3 Zn1 O5 87.71(9) 2_766 1_565
O3 Zn1 O5 92.29(9) 1_455 1_565
O5 Zn1 O5 180.00(14) 2_656 1_565
O4 Zn2 O1 97.55(11) 1_455 .
O4 Zn2 O5 98.32(10) 1_455 1_565
O1 Zn2 O5 103.51(9) . 1_565
O4 Zn2 N1 110.29(12) 1_455 .
O1 Zn2 N1 92.47(11) . .
O5 Zn2 N1 145.06(11) 1_565 .
O4 Zn2 N2 86.21(12) 1_455 .
O1 Zn2 N2 168.04(11) . .
O5 Zn2 N2 87.08(10) 1_565 .
N1 Zn2 N2 75.59(12) . .
O4 Zn2 O6 156.16(10) 1_455 1_565
O1 Zn2 O6 93.76(10) . 1_565
O5 Zn2 O6 58.50(9) 1_565 1_565
N1 Zn2 O6 90.03(11) . 1_565
N2 Zn2 O6 87.01(10) . 1_565
O4 Zn2 C31 127.44(12) 1_455 1_565
O1 Zn2 C31 103.13(11) . 1_565
O5 Zn2 C31 30.02(10) 1_565 1_565
N1 Zn2 C31 116.36(12) . 1_565
N2 Zn2 C31 83.19(11) . 1_565
O6 Zn2 C31 28.84(10) 1_565 1_565
C31 O5 Zn2 95.1(2) . 1_545
C31 O5 Zn1 128.4(2) . 1_545
Zn2 O5 Zn1 106.46(10) 1_545 1_545
C11 O1 Zn2 128.4(2) . .
C24 O3 Zn1 137.6(2) . 1_655
C11 O2 Zn1 134.0(2) . .
C31 O6 Zn2 83.9(2) . 1_545
C24 O4 Zn2 124.5(2) . 1_655
C10 N2 C6 119.4(3) . .
C10 N2 Zn2 125.0(3) . .
C6 N2 Zn2 115.6(3) . .
C1 N1 C5 118.6(3) . .
C1 N1 Zn2 123.9(3) . .
C5 N1 Zn2 117.4(3) . .
C25 N3 C15 119.7(3) . .
C25 N3 C18 118.6(3) . .
C15 N3 C18 116.5(3) . .
C30 C29 C28 121.0(3) . .
N2 C6 C7 120.0(4) . .
N2 C6 C5 114.7(3) . .
C7 C6 C5 125.3(3) . .
C29 C28 C27 119.5(3) . .
C29 C28 C31 120.0(3) . .
C27 C28 C31 120.4(3) . .
C30 C25 C26 118.9(3) . .
C30 C25 N3 122.0(3) . .
C26 C25 N3 119.1(3) . .
O2 C11 O1 126.5(3) . .
O2 C11 C12 116.5(3) . .
O1 C11 C12 117.0(3) . .
C29 C30 C25 120.2(3) . .
C28 C27 C26 119.4(3) . .
C25 C26 C27 120.9(3) . .
C13 C12 C17 118.2(4) . .
C13 C12 C11 121.0(3) . .
C17 C12 C11 120.8(3) . .
O6 C31 O5 121.1(3) . .
O6 C31 C28 120.1(3) . .
O5 C31 C28 118.5(3) . .
O6 C31 Zn2 67.31(19) . 1_545
O5 C31 Zn2 54.88(16) . 1_545
C28 C31 Zn2 162.3(3) . 1_545
C20 C21 C22 118.3(4) . .
C20 C21 C24 121.0(3) . .
C22 C21 C24 120.6(3) . .
C16 C17 C12 121.4(3) . .
C14 C13 C12 120.7(4) . .
O3 C24 O4 126.2(4) . .
O3 C24 C21 119.3(3) . .
O4 C24 C21 114.6(3) . .
C14 C15 C16 119.3(4) . .
C14 C15 N3 122.4(3) . .
C16 C15 N3 118.2(3) . .
C17 C16 C15 119.8(4) . .
N2 C10 C9 122.8(4) . .
C19 C18 C23 119.1(4) . .
C19 C18 N3 120.1(4) . .
C23 C18 N3 120.8(3) . .
N1 C5 C4 121.5(4) . .
N1 C5 C6 116.6(3) . .
C4 C5 C6 121.9(4) . .
C22 C23 C18 121.0(4) . .
C3 C2 C1 117.9(4) . .
N1 C1 C2 122.7(4) . .
C15 C14 C13 120.6(4) . .
C21 C20 C19 121.7(4) . .
C34 N4 C33 121.6(5) . .
C34 N4 C32 121.9(5) . .
C33 N4 C32 116.5(5) . .
C23 C22 C21 120.2(4) . .
C8 C7 C6 121.2(4) . .
C10 C9 C8 118.0(4) . .
C18 C19 C20 119.6(4) . .
C2 C3 C4 120.5(4) . .
C3 C4 C5 118.7(4) . .
C7 C8 C9 118.6(4) . .
O7 C34 N4 126.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.018(2) 2_666
Zn1 O2 2.018(2) .
Zn1 O3 2.103(2) 2_766
Zn1 O3 2.103(2) 1_455
Zn1 O5 2.160(2) 2_656
Zn1 O5 2.160(2) 1_565
Zn2 O4 1.983(3) 1_455
Zn2 O1 2.010(2) .
Zn2 O5 2.107(2) 1_565
Zn2 N1 2.115(3) .
Zn2 N2 2.189(3) .
Zn2 O6 2.381(3) 1_565
Zn2 C31 2.566(4) 1_565
O5 C31 1.289(4) .
O5 Zn2 2.107(2) 1_545
O5 Zn1 2.160(2) 1_545
O1 C11 1.271(4) .
O3 C24 1.246(4) .
O3 Zn1 2.103(2) 1_655
O2 C11 1.253(4) .
O6 C31 1.245(4) .
O6 Zn2 2.381(3) 1_545
O4 C24 1.275(4) .
O4 Zn2 1.983(3) 1_655
N2 C10 1.340(5) .
N2 C6 1.351(4) .
N1 C1 1.335(5) .
N1 C5 1.341(4) .
N3 C25 1.419(4) .
N3 C15 1.426(5) .
N3 C18 1.432(5) .
C29 C30 1.374(5) .
C29 C28 1.378(5) .
C6 C7 1.384(5) .
C6 C5 1.472(5) .
C28 C27 1.385(5) .
C28 C31 1.495(5) .
C25 C30 1.385(5) .
C25 C26 1.385(5) .
C11 C12 1.498(5) .
C27 C26 1.390(5) .
C12 C13 1.382(5) .
C12 C17 1.382(5) .
C31 Zn2 2.566(3) 1_545
C21 C20 1.377(5) .
C21 C22 1.386(5) .
C21 C24 1.490(5) .
C17 C16 1.366(5) .
C13 C14 1.374(5) .
C15 C14 1.368(5) .
C15 C16 1.385(5) .
C10 C9 1.386(6) .
C18 C19 1.378(5) .
C18 C23 1.383(5) .
C5 C4 1.377(5) .
C23 C22 1.377(5) .
C2 C3 1.357(6) .
C2 C1 1.377(6) .
C20 C19 1.382(6) .
N4 C34 1.322(6) .
N4 C33 1.435(6) .
N4 C32 1.444(7) .
C7 C8 1.369(6) .
C9 C8 1.396(6) .
C3 C4 1.371(6) .
C34 O7 1.228(7) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 783 130 ' '
