#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/30/4343041.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_4343041
loop_
_publ_author_name
'Wu, Zhi-Lei'
'Dong, Jie'
'Ni, Wei-Yan'
'Zhang, Bo-Wen'
'Cui, Jian-Zhong'
'Zhao, Bin'
_publ_section_title
;
 Unique Chiral Interpenetrating d-f Heterometallic MOFs as Luminescent
 Sensors.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5266
_journal_page_last               5272
_journal_paper_doi               10.1021/acs.inorgchem.5b00240
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C24 H16 N3 O9 Tb Zn'
_chemical_formula_weight         714.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1724(5)
_cell_length_b                   12.1724(5)
_cell_length_c                   15.0581(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2231.12(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4342
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    4.284
_exptl_absorpt_correction_T_max  0.4812
_exptl_absorpt_correction_T_min  0.2791
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.054(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3411
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0223P)²+3.2442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                3223
_reflns_number_total             3411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00240_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4343040--4343047.cif.'
_cod_original_cell_volume        2231.13(15)
_cod_original_sg_symbol_H-M      P43
_cod_database_code               4343041
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'
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
Tb1 Tb 0.05034(3) 0.01967(3) 0.37593(3) 0.01017(10) Uani 1 1 d .
Zn2 Zn -0.20236(8) 0.17598(9) 0.50801(6) 0.0153(2) Uani 1 1 d .
O3 O -0.1142(5) 0.1201(5) 0.4092(4) 0.0139(14) Uani 1 1 d .
O1 O -0.0751(5) 0.0982(5) 0.2691(4) 0.0130(13) Uani 1 1 d .
O2 O -0.1280(5) 0.0891(5) 0.6003(3) 0.0176(15) Uani 1 1 d .
O4 O 0.0933(5) -0.0354(4) 0.2350(4) 0.0131(13) Uani 1 1 d .
O5 O 0.2474(5) 0.0750(5) 0.3654(4) 0.0223(14) Uani 1 1 d .
O6 O 0.1629(5) -0.1454(6) 0.3913(4) 0.0226(16) Uani 1 1 d D
H1 H 0.215(8) -0.101(8) 0.424(6) 0.034 Uiso 1 1 d .
H6 H 0.201(7) -0.148(9) 0.343(4) 0.034 Uiso 1 1 d D
O7 O 0.1228(5) 0.2012(5) 0.3395(4) 0.0223(16) Uani 1 1 d .
O8 O -0.2165(5) 0.2095(5) 0.3085(4) 0.0186(14) Uani 1 1 d .
C8 C -0.1510(7) 0.0988(8) 0.6845(6) 0.017(2) Uani 1 1 d .
O9 O -0.2201(5) 0.1657(5) 0.7143(4) 0.0189(15) Uani 1 1 d .
N11 N -0.1201(4) 0.3328(4) 0.5072(4) 0.0250(19) Uani 1 1 d G
C5 C -0.1876(4) 0.4242(5) 0.5170(5) 0.027(2) Uani 1 1 d G
C4 C -0.1443(5) 0.5291(4) 0.5072(6) 0.045(3) Uani 1 1 d G
H4 H -0.1895 0.5902 0.5138 0.054 Uiso 1 1 calc R
C1E C -0.0336(5) 0.5428(4) 0.4876(6) 0.052(4) Uani 1 1 d G
H1E H -0.0046 0.6130 0.4810 0.063 Uiso 1 1 calc R
C1G C 0.0339(4) 0.4515(5) 0.4778(6) 0.059(4) Uani 1 1 d G
H1G H 0.1080 0.4606 0.4647 0.071 Uiso 1 1 calc R
C1D C -0.0094(4) 0.3465(4) 0.4876(5) 0.033(3) Uani 1 1 d G
H1D H 0.0358 0.2854 0.4811 0.040 Uiso 1 1 calc R
C12 C -0.1401(9) 0.1476(8) 0.3250(6) 0.020(2) Uani 1 1 d .
C13 C 0.3090(4) 0.2605(4) 0.3413(5) 0.0253(18) Uani 1 1 d GU
C1B C 0.2796(4) 0.3708(5) 0.3389(5) 0.041(2) Uani 1 1 d GU
H1B H 0.2062 0.3910 0.3444 0.049 Uiso 1 1 calc R
C1F C 0.3599(5) 0.4509(4) 0.3283(5) 0.042(2) Uani 1 1 d GU
H1F H 0.3402 0.5247 0.3267 0.050 Uiso 1 1 calc R
C19 C 0.4695(4) 0.4208(5) 0.3201(5) 0.0256(18) Uani 1 1 d GU
C1A C 0.4989(4) 0.3105(5) 0.3225(5) 0.036(2) Uani 1 1 d GU
H1A H 0.5723 0.2903 0.3170 0.043 Uiso 1 1 calc R
C16 C 0.4186(5) 0.2303(4) 0.3331(5) 0.0341(19) Uani 1 1 d GU
H16 H 0.4383 0.1565 0.3347 0.041 Uiso 1 1 calc R
N16 N -0.3261(4) 0.2902(4) 0.5248(3) 0.0166(17) Uani 1 1 d G
C10 C -0.4346(4) 0.2567(3) 0.5347(4) 0.026(2) Uani 1 1 d G
C11 C -0.5164(3) 0.3339(5) 0.5507(4) 0.025(2) Uani 1 1 d GD
H11 H -0.5889 0.3114 0.5573 0.030 Uiso 1 1 calc R
C15 C -0.4897(4) 0.4446(4) 0.5569(4) 0.022(2) Uani 1 1 d GD
C6 C -0.3812(5) 0.4782(3) 0.5470(4) 0.025(2) Uani 1 1 d G
H6A H -0.3634 0.5523 0.5512 0.030 Uiso 1 1 calc R
C20 C -0.2995(3) 0.4010(4) 0.5310(3) 0.019(2) Uani 1 1 d G
C17 C -0.3610(4) -0.0286(5) 0.4874(5) 0.031(3) Uani 1 1 d G
H17 H -0.2973 -0.0688 0.4775 0.038 Uiso 1 1 calc R
C1C C -0.4628(5) -0.0803(4) 0.4843(6) 0.047(3) Uani 1 1 d G
H1C H -0.4670 -0.1552 0.4723 0.056 Uiso 1 1 calc R
C14 C -0.5581(4) -0.0202(5) 0.4992(7) 0.054(4) Uani 1 1 d GU
H14 H -0.6262 -0.0549 0.4971 0.065 Uiso 1 1 calc R
C1H C -0.5517(4) 0.0916(5) 0.5172(6) 0.057(4) Uani 1 1 d G
H1H H -0.6155 0.1318 0.5271 0.068 Uiso 1 1 calc R
C3 C -0.4500(5) 0.1433(4) 0.5203(5) 0.029(2) Uani 1 1 d G
N10 N -0.3547(4) 0.0832(5) 0.5054(4) 0.0245(19) Uani 1 1 d G
C18 C 0.2207(8) 0.1732(8) 0.3500(5) 0.018(2) 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'
Tb Tb -0.1723 4.1537 '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
O4 Tb1 O1 152.3(2) . 4
O4 Tb1 O4 124.80(15) . 4
O1 Tb1 O4 68.85(19) 4 4
O4 Tb1 O3 122.3(2) . .
O1 Tb1 O3 82.41(19) 4 .
O4 Tb1 O3 77.54(19) 4 .
O4 Tb1 O1 69.03(19) . .
O1 Tb1 O1 131.22(16) 4 .
O4 Tb1 O1 114.23(19) 4 .
O3 Tb1 O1 53.84(19) . .
O4 Tb1 O7 88.5(2) . .
O1 Tb1 O7 81.7(2) 4 .
O4 Tb1 O7 146.7(2) 4 .
O3 Tb1 O7 83.5(2) . .
O1 Tb1 O7 73.8(2) . .
O4 Tb1 O6 73.6(2) . .
O1 Tb1 O6 90.6(2) 4 .
O4 Tb1 O6 72.9(2) 4 .
O3 Tb1 O6 150.2(2) . .
O1 Tb1 O6 138.0(2) . .
O7 Tb1 O6 124.3(2) . .
O4 Tb1 O5 78.5(2) . .
O1 Tb1 O5 75.0(2) 4 .
O4 Tb1 O5 128.3(2) 4 .
O3 Tb1 O5 132.68(19) . .
O1 Tb1 O5 117.3(2) . .
O7 Tb1 O5 52.7(2) . .
O6 Tb1 O5 71.9(2) . .
O4 Tb1 O2 78.54(18) . 2_554
O1 Tb1 O2 121.30(18) 4 2_554
O4 Tb1 O2 52.74(18) 4 2_554
O3 Tb1 O2 80.3(2) . 2_554
O1 Tb1 O2 75.67(19) . 2_554
O7 Tb1 O2 149.4(2) . 2_554
O6 Tb1 O2 78.7(2) . 2_554
O5 Tb1 O2 146.7(2) . 2_554
O4 Tb1 C18 84.1(2) . .
O1 Tb1 C18 75.7(2) 4 .
O4 Tb1 C18 143.2(2) 4 .
O3 Tb1 C18 107.8(2) . .
O1 Tb1 C18 96.4(2) . .
O7 Tb1 C18 26.3(2) . .
O6 Tb1 C18 98.4(3) . .
O5 Tb1 C18 26.5(2) . .
O2 Tb1 C18 162.5(2) 2_554 .
O4 Tb1 C8 102.5(2) . 2_554
O1 Tb1 C8 94.7(2) 4 2_554
O4 Tb1 C8 26.1(2) 4 2_554
O3 Tb1 C8 77.2(2) . 2_554
O1 Tb1 C8 95.2(2) . 2_554
O7 Tb1 C8 160.7(2) . 2_554
O6 Tb1 C8 74.5(2) . 2_554
O5 Tb1 C8 144.6(2) . 2_554
O2 Tb1 C8 26.7(2) 2_554 2_554
C18 Tb1 C8 168.2(2) . 2_554
O4 Tb1 C12 95.5(2) . .
O1 Tb1 C12 106.8(2) 4 .
O4 Tb1 C12 98.2(2) 4 .
O3 Tb1 C12 27.5(2) . .
O1 Tb1 C12 26.5(2) . .
O7 Tb1 C12 75.1(2) . .
O6 Tb1 C12 156.4(3) . .
O5 Tb1 C12 127.4(2) . .
O2 Tb1 C12 78.6(2) 2_554 .
C18 Tb1 C12 101.3(3) . .
C8 Tb1 C12 88.0(3) 2_554 .
O3 Zn2 O2 95.6(2) . .
O3 Zn2 N16 136.7(2) . .
O2 Zn2 N16 127.7(2) . .
O3 Zn2 N11 92.8(2) . .
O2 Zn2 N11 105.4(3) . .
N16 Zn2 N11 75.1(2) . .
O3 Zn2 N10 105.9(2) . .
O2 Zn2 N10 97.2(3) . .
N16 Zn2 N10 74.3(2) . .
N11 Zn2 N10 149.0(2) . .
C12 O3 Zn2 120.0(6) . .
C12 O3 Tb1 97.2(5) . .
Zn2 O3 Tb1 142.5(3) . .
C12 O1 Tb1 152.6(6) . 2_554
C12 O1 Tb1 97.8(5) . .
Tb1 O1 Tb1 109.5(2) 2_554 .
C8 O2 Zn2 122.6(6) . .
C8 O2 Tb1 93.8(5) . 4
Zn2 O2 Tb1 143.5(3) . 4
C8 O4 Tb1 147.8(6) 3_554 .
C8 O4 Tb1 99.8(5) 3_554 2_554
Tb1 O4 Tb1 112.3(2) . 2_554
C18 O5 Tb1 91.2(5) . .
C18 O7 Tb1 93.9(6) . .
O9 C8 O4 122.9(8) . 3
O9 C8 O2 123.5(9) . .
O4 C8 O2 113.6(8) 3 .
O9 C8 Tb1 175.7(7) . 4
O4 C8 Tb1 54.1(4) 3 4
O2 C8 Tb1 59.5(5) . 4
C5 N11 C1D 120.0 . .
C5 N11 Zn2 115.7(3) . .
C1D N11 Zn2 123.9(3) . .
C4 C5 N11 120.0 . .
C4 C5 C20 124.5(4) . .
N11 C5 C20 115.3(4) . .
C5 C4 C1E 120.0 . .
C1G C1E C4 120.0 . .
C1E C1G C1D 120.0 . .
C1G C1D N11 120.0 . .
O8 C12 O1 128.0(9) . .
O8 C12 O3 121.5(8) . .
O1 C12 O3 110.5(8) . .
O8 C12 Tb1 173.9(7) . .
O1 C12 Tb1 55.7(5) . .
O3 C12 Tb1 55.3(5) . .
C1B C13 C16 120.0 . .
C1B C13 C18 119.8(5) . .
C16 C13 C18 120.2(5) . .
C13 C1B C1F 120.0 . .
C19 C1F C1B 120.0 . .
C1A C19 C1F 120.0 . .
C1A C19 C15 121.2(10) . 2_664
C1F C19 C15 118.8(10) . 2_664
C16 C1A C19 120.0 . .
C1A C16 C13 120.0 . .
C10 N16 C20 120.0 . .
C10 N16 Zn2 120.5(3) . .
C20 N16 Zn2 119.4(3) . .
N16 C10 C11 120.0 . .
N16 C10 C3 113.4(4) . .
C11 C10 C3 126.4(4) . .
C15 C11 C10 120.0 . .
C11 C15 C6 120.0 . .
C11 C15 C19 120.5(10) . 4_465
C6 C15 C19 119.5(11) . 4_465
C20 C6 C15 120.0 . .
C6 C20 N16 120.0 . .
C6 C20 C5 125.7(4) . .
N16 C20 C5 114.2(4) . .
C1C C17 N10 120.0 . .
C17 C1C C14 120.0 . .
C1H C14 C1C 120.0 . .
C3 C1H C14 120.0 . .
N10 C3 C1H 120.0 . .
N10 C3 C10 115.4(4) . .
C1H C3 C10 124.6(4) . .
C3 N10 C17 120.0 . .
C3 N10 Zn2 115.9(3) . .
C17 N10 Zn2 124.1(3) . .
O7 C18 O5 121.8(9) . .
O7 C18 C13 118.3(8) . .
O5 C18 C13 119.9(8) . .
O7 C18 Tb1 59.8(5) . .
O5 C18 Tb1 62.3(5) . .
C13 C18 Tb1 176.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O4 2.287(6) .
Tb1 O1 2.333(6) 4
Tb1 O4 2.382(6) 4
Tb1 O3 2.400(6) .
Tb1 O1 2.415(6) .
Tb1 O7 2.442(6) .
Tb1 O6 2.443(6) .
Tb1 O5 2.496(6) .
Tb1 O2 2.502(6) 2_554
Tb1 C18 2.819(9) .
Tb1 C8 2.897(9) 2_554
Tb1 C12 2.896(11) .
Zn2 O3 1.956(6) .
Zn2 O2 1.967(6) .
Zn2 N16 2.066(4) .
Zn2 N11 2.156(5) .
Zn2 N10 2.171(5) .
O3 C12 1.349(10) .
O1 C12 1.303(11) .
O1 Tb1 2.333(6) 2_554
O2 C8 1.304(10) .
O2 Tb1 2.502(6) 4
O4 C8 1.291(11) 3_554
O4 Tb1 2.382(6) 2_554
O5 C18 1.260(10) .
O7 C18 1.250(10) .
O8 C12 1.222(12) .
C8 O9 1.254(11) .
C8 O4 1.291(11) 3
C8 Tb1 2.897(9) 4
N11 C5 1.3900 .
N11 C1D 1.3900 .
C5 C4 1.3900 .
C5 C20 1.406(6) .
C4 C1E 1.3900 .
C1E C1G 1.3900 .
C1G C1D 1.3900 .
C13 C1B 1.3900 .
C13 C16 1.3900 .
C13 C18 1.516(10) .
C1B C1F 1.3900 .
C1F C19 1.3900 .
C19 C1A 1.3900 .
C19 C15 1.52(3) 2_664
C1A C16 1.3900 .
N16 C10 1.3900 .
N16 C20 1.3900 .
C10 C11 1.3900 .
C10 C3 1.409(6) .
C11 C15 1.3900 .
C15 C6 1.3900 .
C15 C19 1.52(3) 4_465
C6 C20 1.3900 .
C17 C1C 1.3900 .
C17 N10 1.3900 .
C1C C14 1.3900 .
C14 C1H 1.3900 .
C1H C3 1.3900 .
C3 N10 1.3900 .
