#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:00:42 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229239 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/87/1548775.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_1548775
loop_
_publ_author_name
'Zhang, Xiaolei'
'Zhan, Zhiying'
'Liang, Xiaoyu'
'Chen, Chen'
'Liu, Xiaoli'
'Jia, YueJiao'
'Hu, Ming'
_publ_section_title
;
 Lanthanide-MOFs constructed from mixed dicarboxylate ligands as selective
 multi-responsive luminescent sensors.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3272
_journal_page_last               3282
_journal_paper_doi               10.1039/c7dt02966g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C19 H17 N O9 Tb'
_chemical_formula_weight         562.26
_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_Hall  '-P 1'
_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
;
2015-12-22 deposited with the CCDC.
2018-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                111.815(10)
_cell_angle_beta                 91.528(7)
_cell_angle_gamma                98.989(8)
_cell_formula_units_Z            2
_cell_length_a                   5.9813(5)
_cell_length_b                   13.6544(16)
_cell_length_c                   13.7610(13)
_cell_measurement_reflns_used    1449
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6050
_cell_measurement_theta_min      6.4500
_cell_volume                     1026.17(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_sigmaI/netI    0.1208
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6093
_diffrn_reflns_theta_full        67.19
_diffrn_reflns_theta_max         67.19
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    17.410
_exptl_absorpt_correction_T_max  0.4214
_exptl_absorpt_correction_T_min  0.3754
_exptl_absorpt_process_details   sasdas
_exptl_crystal_colour            'pale yellow '
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.288
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3666
_refine_ls_number_restraints     1069
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0754
_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)+(0.1338P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2376
_reflns_number_gt                2715
_reflns_number_total             3666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02966g2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 1548771--1548775.cif.'
_cod_original_cell_volume        1026.18(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1548775
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.55415(10) 0.43710(5) 0.33814(5) 0.0422(3) Uani 1 1 d U . .
O1 O 0.8321(14) 0.3948(7) 0.2046(6) 0.0522(17) Uani 1 1 d U . .
O2 O 0.5784(13) 0.4903(7) 0.1869(7) 0.0542(18) Uani 1 1 d U . .
O3 O 0.8394(14) 0.3839(6) 0.4220(6) 0.0515(17) Uani 1 1 d U . .
O4 O 0.6048(15) 0.2517(7) 0.3018(7) 0.0567(18) Uani 1 1 d U . .
O5 O 1.3461(13) 0.4097(6) 0.4714(6) 0.0480(17) Uani 1 1 d U . .
O6 O 1.1738(13) 0.3972(6) 0.6052(6) 0.0478(17) Uani 1 1 d U . .
O7 O 0.2823(14) 0.5512(7) 0.3569(7) 0.056(2) Uani 1 1 d U . .
H7A H 0.2083 0.5529 0.4092 0.085 Uiso 1 1 d R . .
H7B H 0.3506 0.6141 0.3670 0.085 Uiso 1 1 d R . .
O8 O 0.2205(14) 0.3231(7) 0.2248(7) 0.0544(18) Uani 1 1 d DU . .
H8A H 0.1183 0.3524 0.2139 0.082 Uiso 1 1 d R . .
O9 O 0.906(3) -0.0876(14) 0.2855(16) 0.073(3) Uani 0.548(11) 1 d PU A 1
H9 H 1.2412 0.0073 0.4120 0.087 Uiso 0.548(11) 1 d PR A 1
O9' O 1.247(4) -0.0175(17) 0.4148(18) 0.070(3) Uani 0.452(11) 1 d PU A 2
H10 H 0.9105 -0.0498 0.3103 0.084 Uiso 0.452(11) 1 d PR A 2
C1 C 0.7579(19) 0.4529(10) 0.1615(9) 0.046(2) Uani 1 1 d U . .
C2 C 0.8853(19) 0.4774(10) 0.0786(8) 0.045(2) Uani 1 1 d U . .
C3 C 0.810(2) 0.5440(11) 0.0343(10) 0.055(3) Uani 1 1 d U . .
H3 H 0.6823 0.5742 0.0574 0.066 Uiso 1 1 calc R . .
C4 C 1.078(2) 0.4341(10) 0.0442(10) 0.052(2) Uani 1 1 d U . .
H4 H 1.1316 0.3902 0.0740 0.062 Uiso 1 1 calc R . .
C5 C 0.773(2) 0.2828(10) 0.3669(9) 0.046(2) Uani 1 1 d U . .
C6 C 0.912(2) 0.2060(10) 0.3846(10) 0.052(2) Uani 1 1 d U A .
C7 C 1.116(2) 0.2426(9) 0.4494(9) 0.046(2) Uani 1 1 d U . .
C8 C 1.235(2) 0.1679(10) 0.4610(11) 0.057(2) Uani 1 1 d U A .
H8 H 1.3675 0.1910 0.5061 0.069 Uiso 1 1 calc R . .
C9 C 1.157(3) 0.0572(11) 0.4056(12) 0.066(2) Uani 1 1 d U . .
C10 C 0.963(3) 0.0233(11) 0.3445(13) 0.069(3) Uani 1 1 d U A .
C11 C 0.843(3) 0.0967(11) 0.3315(12) 0.063(2) Uani 1 1 d U . .
H11 H 0.7117 0.0718 0.2855 0.076 Uiso 1 1 calc R A .
C12 C 1.205(2) 0.3551(9) 0.5086(9) 0.045(2) Uani 1 1 d U . .
C13 C 1.071(2) -0.1511(11) 0.2689(14) 0.076(3) Uani 0.548(11) 1 d PDU A 1
C14 C 1.085(2) -0.2298(10) 0.3082(12) 0.077(4) Uani 0.548(11) 1 d PDU A 1
H14 H 0.9816 -0.2415 0.3536 0.092 Uiso 0.548(11) 1 calc PR A 1
N1 N 1.2541(18) -0.2908(6) 0.2797(8) 0.079(3) Uani 1 1 d DU . .
C16 C 1.375(2) -0.2892(7) 0.1957(9) 0.083(3) Uani 1 1 d DU A .
H16 H 1.4666 -0.3400 0.1668 0.100 Uiso 1 1 d R . .
C17 C 1.359(3) -0.2118(12) 0.1552(12) 0.077(4) Uani 0.548(11) 1 d PDU A 1
H17 H 1.4406 -0.2097 0.0993 0.092 Uiso 0.548(11) 1 d PR A 1
C18 C 1.219(3) -0.1377(11) 0.1976(14) 0.074(3) Uani 0.548(11) 1 d PDU A 1
H18 H 1.2257 -0.0789 0.1784 0.089 Uiso 0.548(11) 1 d PR A 1
C19 C 0.175(4) 0.2068(10) 0.1525(18) 0.121(5) Uani 1 1 d DU . .
H19A H 0.1445 0.2113 0.0849 0.145 Uiso 1 1 calc R . .
H19B H 0.0277 0.1818 0.1708 0.145 Uiso 1 1 calc R . .
C20 C 0.281(5) 0.1077(17) 0.122(3) 0.178(10) Uani 1 1 d DU . .
H20A H 0.4066 0.1147 0.0814 0.267 Uiso 1 1 calc R . .
H20B H 0.1698 0.0462 0.0804 0.267 Uiso 1 1 calc R . .
H20C H 0.3341 0.0988 0.1840 0.267 Uiso 1 1 calc R . .
C13' C 1.263(4) -0.1024(7) 0.3349(13) 0.070(3) Uani 0.452(11) 1 d PDU A 2
C14' C 1.220(4) -0.1952(9) 0.3550(10) 0.075(4) Uani 0.452(11) 1 d PDU A 2
H14' H 1.1679 -0.1933 0.4186 0.089 Uiso 0.452(11) 1 calc PR A 2
C17' C 1.408(5) -0.1978(11) 0.1731(15) 0.081(4) Uani 0.452(11) 1 d PDU A 2
H17' H 1.4777 -0.1978 0.1135 0.097 Uiso 0.452(11) 1 d PR A 2
C18' C 1.337(4) -0.1064(9) 0.2396(15) 0.075(4) Uani 0.452(11) 1 d PDU A 2
H18' H 1.3409 -0.0477 0.2203 0.091 Uiso 0.452(11) 1 d PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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
O5 Tb1 O7 77.8(3) 1_455 .
O5 Tb1 O3 81.4(3) 1_455 .
O7 Tb1 O3 147.3(3) . .
O5 Tb1 O6 114.9(3) 1_455 2_766
O7 Tb1 O6 83.9(3) . 2_766
O3 Tb1 O6 82.3(3) . 2_766
O5 Tb1 O8 83.2(3) 1_455 .
O7 Tb1 O8 74.9(3) . .
O3 Tb1 O8 127.3(3) . .
O6 Tb1 O8 148.6(3) 2_766 .
O5 Tb1 O2 149.9(3) 1_455 .
O7 Tb1 O2 74.5(3) . .
O3 Tb1 O2 128.7(3) . .
O6 Tb1 O2 73.8(3) 2_766 .
O8 Tb1 O2 78.4(3) . .
O5 Tb1 O4 82.0(3) 1_455 .
O7 Tb1 O4 144.7(3) . .
O3 Tb1 O4 53.9(3) . .
O6 Tb1 O4 131.2(3) 2_766 .
O8 Tb1 O4 74.2(3) . .
O2 Tb1 O4 114.9(3) . .
O5 Tb1 O1 154.0(3) 1_455 .
O7 Tb1 O1 127.6(3) . .
O3 Tb1 O1 77.7(3) . .
O6 Tb1 O1 77.6(3) 2_766 .
O8 Tb1 O1 97.2(3) . .
O2 Tb1 O1 53.4(3) . .
O4 Tb1 O1 73.2(3) . .
O5 Tb1 O5 64.2(3) 1_455 2_766
O7 Tb1 O5 74.0(3) . 2_766
O3 Tb1 O5 74.3(3) . 2_766
O6 Tb1 O5 50.7(2) 2_766 2_766
O8 Tb1 O5 138.7(3) . 2_766
O2 Tb1 O5 117.8(3) . 2_766
O4 Tb1 O5 121.8(3) . 2_766
O1 Tb1 O5 123.3(3) . 2_766
O5 Tb1 C12 89.9(3) 1_455 2_766
O7 Tb1 C12 77.0(3) . 2_766
O3 Tb1 C12 78.0(3) . 2_766
O6 Tb1 C12 24.9(3) 2_766 2_766
O8 Tb1 C12 151.9(3) . 2_766
O2 Tb1 C12 95.2(3) . 2_766
O4 Tb1 C12 131.9(3) . 2_766
O1 Tb1 C12 100.7(3) . 2_766
O5 Tb1 C12 25.8(2) 2_766 2_766
C1 O1 Tb1 91.2(6) . .
C1 O2 Tb1 93.0(7) . .
C5 O3 Tb1 93.8(7) . .
C5 O4 Tb1 91.6(7) . .
C12 O5 Tb1 154.1(8) . 1_655
C12 O5 Tb1 90.0(7) . 2_766
Tb1 O5 Tb1 115.8(3) 1_655 2_766
C12 O6 Tb1 101.6(7) . 2_766
C19 O8 Tb1 132.0(10) . .
C13 O9 C10 119.9(18) . .
C9 O9' C13' 122(2) . .
O2 C1 O1 121.5(10) . .
O2 C1 C2 119.0(10) . .
O1 C1 C2 119.5(10) . .
C3 C2 C4 119.0(10) . .
C3 C2 C1 119.6(10) . .
C4 C2 C1 121.3(10) . .
C4 C3 C2 120.7(11) 2_765 .
C3 C4 C2 120.3(11) 2_765 .
O4 C5 O3 120.7(10) . .
O4 C5 C6 122.3(11) . .
O3 C5 C6 117.0(11) . .
C11 C6 C7 118.4(12) . .
C11 C6 C5 119.7(13) . .
C7 C6 C5 121.8(11) . .
C8 C7 C6 118.5(12) . .
C8 C7 C12 118.4(12) . .
C6 C7 C12 123.1(11) . .
C7 C8 C9 121.0(14) . .
O9' C9 C10 114.0(17) . .
O9' C9 C8 125.9(17) . .
C10 C9 C8 119.9(13) . .
C9 C10 C11 119.9(14) . .
C9 C10 O9 116.7(15) . .
C11 C10 O9 122.9(16) . .
C10 C11 C6 122.1(15) . .
O6 C12 O5 117.6(11) . .
O6 C12 C7 120.0(9) . .
O5 C12 C7 121.4(10) . .
O6 C12 Tb1 53.4(6) . 2_766
O5 C12 Tb1 64.3(6) . 2_766
C7 C12 Tb1 165.6(8) . 2_766
C18 C13 C14 119.72(10) . .
C18 C13 O9 113.5(12) . .
C14 C13 O9 126.4(12) . .
C13 C14 N1 119.64(10) . .
C14 N1 C14' 40.4(11) . .
C14 N1 C16 119.42(11) . .
C14' N1 C16 119.35(11) . .
C17 C16 C17' 14.9(17) . .
C17 C16 N1 119.58(9) . .
C17' C16 N1 119.39(10) . .
C16 C17 C18 119.80(10) . .
C17 C18 C13 119.76(12) . .
O8 C19 C20 141.1(19) . .
O9' C13' C18' 126.6(14) . .
O9' C13' C14' 113.4(14) . .
C18' C13' C14' 119.67(11) . .
C13' C14' N1 119.53(10) . .
C18' C17' C16 119.65(10) . .
C17' C18' C13' 119.74(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O5 2.353(7) 1_455
Tb1 O7 2.378(8) .
Tb1 O3 2.383(8) .
Tb1 O6 2.418(8) 2_766
Tb1 O8 2.428(9) .
Tb1 O2 2.447(8) .
Tb1 O4 2.461(9) .
Tb1 O1 2.480(7) .
Tb1 O5 2.656(8) 2_766
Tb1 C12 2.948(12) 2_766
O1 C1 1.274(14) .
O2 C1 1.263(13) .
O3 C5 1.294(14) .
O4 C5 1.235(15) .
O5 C12 1.282(12) .
O5 Tb1 2.353(7) 1_655
O5 Tb1 2.656(8) 2_766
O6 C12 1.270(13) .
O6 Tb1 2.418(8) 2_766
O8 C19 1.504(9) .
O9 C13 1.387(19) .
O9 C10 1.41(2) .
O9' C9 1.27(2) .
O9' C13' 1.29(2) .
C1 C2 1.498(14) .
C2 C3 1.390(17) .
C2 C4 1.391(15) .
C3 C4 1.388(16) 2_765
C4 C3 1.388(16) 2_765
C5 C6 1.519(15) .
C6 C11 1.383(18) .
C6 C7 1.401(18) .
C7 C8 1.382(17) .
C7 C12 1.447(16) .
C8 C9 1.409(19) .
C9 C10 1.33(2) .
C10 C11 1.379(19) .
C12 Tb1 2.948(12) 2_766
C13 C18 1.3813(9) .
C13 C14 1.3816(9) .
C14 N1 1.3821(9) .
N1 C14' 1.3825(9) .
N1 C16 1.3841(8) .
C16 C17 1.3809(9) .
C16 C17' 1.3822(9) .
C17 C18 1.3810(9) .
C19 C20 1.506(9) .
C13' C18' 1.3814(9) .
C13' C14' 1.3820(9) .
C17' C18' 1.3814(9) .
