#------------------------------------------------------------------------------
#$Date: 2017-01-12 00:54:14 +0200 (Thu, 12 Jan 2017) $
#$Revision: 190412 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/40/4514001.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_4514001
loop_
_publ_author_name
'Yan, Wei'
'Zhang, Chuanlei'
'Chen, Shuguang'
'Han, Lijuan'
'Zheng, Hegen'
_publ_section_title
;
 Two Lanthanide Metal-Organic Frameworks as Remarkably Selective and
 Sensitive Bifunctional Luminescence Sensor for Metal Ions and Small
 Organic Molecules.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.6b14563
_journal_year                    2017
_chemical_formula_sum            'C25 H17 N3 O10 Tb'
_chemical_formula_weight         678.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.0280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6273(10)
_cell_length_b                   18.7534(17)
_cell_length_c                   11.9852(11)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.21
_cell_volume                     2382.7(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20948
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_min         2.172
_exptl_absorpt_coefficient_mu    3.035
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5399
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0313P)²+3.5401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4928
_reflns_number_total             5399
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am6b14563_si_002.cif
_cod_data_source_block           2
_cod_database_code               4514001
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Tb1 Tb 0.38188(2) 0.03979(2) 0.59967(2) 0.01478(5) Uani 1 1 d . .
N1 N 0.6488(4) 0.2490(3) 0.9871(4) 0.0752(14) Uani 1 1 d . U
N2 N -0.3795(3) 0.27160(19) 0.6687(3) 0.0466(8) Uani 1 1 d . .
N3 N 0.2791(4) -0.06234(17) 0.7482(3) 0.0444(8) Uani 1 1 d . U
O1 O 0.2062(2) 0.10741(12) 0.65600(19) 0.0296(5) Uani 1 1 d . .
O1W O 0.8805(3) 0.20219(19) 0.0579(3) 0.0766(12) Uani 1 1 d . .
H1WD H 0.8594 0.2100 0.1239 0.092 Uiso 1 1 d R U
H1WA H 0.9603 0.1998 0.0582 0.115 Uiso 1 1 d R U
H1WB H 0.8483 0.1630 0.0342 0.115 Uiso 1 1 d R U
H1WC H 0.8537 0.2360 0.0153 0.115 Uiso 1 1 d R U
O2 O 0.3878(2) 0.13619(13) 0.7399(2) 0.0356(6) Uani 1 1 d . .
O3 O 0.03484(19) 0.42754(10) 0.94914(18) 0.0239(4) Uani 1 1 d . .
O4 O -0.1049(2) 0.34850(11) 0.9904(2) 0.0291(5) Uani 1 1 d . .
O5 O 0.5870(2) 0.03881(12) 0.6750(2) 0.0317(5) Uani 1 1 d . .
O6 O 0.72779(19) -0.01213(12) 0.56947(17) 0.0261(4) Uani 1 1 d . .
O7 O 0.3749(4) -0.02638(17) 0.7774(2) 0.0563(8) Uani 1 1 d . U
O8 O 0.2224(3) -0.04778(13) 0.6547(2) 0.0404(6) Uani 1 1 d . .
O9 O 0.2413(4) -0.10985(17) 0.8079(3) 0.0714(11) Uani 1 1 d . .
C1 C -0.3308(3) 0.2120(2) 0.7125(3) 0.0418(9) Uani 1 1 d . .
H1 H -0.3813 0.1715 0.7114 0.050 Uiso 1 1 calc R U
C2 C -0.2083(3) 0.20701(17) 0.7598(3) 0.0330(7) Uani 1 1 d . .
H2 H -0.1779 0.1638 0.7886 0.040 Uiso 1 1 calc R U
C3 C -0.1315(3) 0.26681(15) 0.7641(3) 0.0225(6) Uani 1 1 d . .
C4 C -0.1824(3) 0.32950(18) 0.7197(3) 0.0345(7) Uani 1 1 d . .
H4 H -0.1351 0.3713 0.7220 0.041 Uiso 1 1 calc R U
C5 C -0.3046(4) 0.3289(2) 0.6718(4) 0.0460(9) Uani 1 1 d . .
H5 H -0.3366 0.3709 0.6398 0.055 Uiso 1 1 calc R U
C6 C 0.0034(3) 0.26144(14) 0.8063(2) 0.0200(5) Uani 1 1 d . .
C7 C 0.0761(3) 0.20876(15) 0.7612(2) 0.0229(6) Uani 1 1 d . .
H7 H 0.0372 0.1775 0.7093 0.027 Uiso 1 1 calc R U
C8 C 0.2041(3) 0.20049(15) 0.7898(2) 0.0224(6) Uani 1 1 d . .
C9 C 0.2631(3) 0.24720(16) 0.8690(3) 0.0246(6) Uani 1 1 d . .
C10 C 0.1905(3) 0.30081(15) 0.9135(2) 0.0229(6) Uani 1 1 d . .
H10 H 0.2292 0.3324 0.9650 0.027 Uiso 1 1 calc R U
C11 C 0.0625(3) 0.30875(14) 0.8836(2) 0.0185(5) Uani 1 1 d . .
C12 C 0.3990(3) 0.2447(2) 0.9100(3) 0.0352(8) Uani 1 1 d . .
C13 C 0.4546(4) 0.1840(3) 0.9582(3) 0.0540(12) Uani 1 1 d . .
H13 H 0.4096 0.1417 0.9638 0.065 Uiso 1 1 calc R U
C14 C 0.5828(5) 0.1893(3) 0.9982(4) 0.0708(14) Uani 1 1 d . U
H14 H 0.6220 0.1501 1.0332 0.085 Uiso 1 1 calc R U
C15 C 0.5978(4) 0.3067(4) 0.9442(4) 0.0701(17) Uani 1 1 d . .
H15 H 0.6456 0.3480 0.9394 0.084 Uiso 1 1 calc R U
C16 C 0.4724(3) 0.3063(3) 0.9057(4) 0.0490(10) Uani 1 1 d . .
H16 H 0.4359 0.3479 0.8762 0.059 Uiso 1 1 calc R U
C17 C 0.2714(3) 0.14446(15) 0.7260(2) 0.0218(6) Uani 1 1 d . .
C18 C -0.0086(3) 0.36450(14) 0.9432(2) 0.0178(5) Uani 1 1 d . .
C19 C 0.6939(3) 0.01334(15) 0.6598(2) 0.0222(6) Uani 1 1 d . .
C20 C 0.7865(3) 0.01245(16) 0.7589(3) 0.0243(6) Uani 1 1 d . .
C21 C 0.7433(3) 0.0153(2) 0.8655(3) 0.0361(8) Uani 1 1 d . .
H21 H 0.6575 0.0207 0.8740 0.043 Uiso 1 1 calc R U
C22 C 0.8259(3) 0.0102(2) 0.9585(3) 0.0405(9) Uani 1 1 d . .
H22 H 0.7948 0.0110 1.0290 0.049 Uiso 1 1 calc R U
C23 C 0.9553(3) 0.00368(18) 0.9494(3) 0.0293(7) Uani 1 1 d . .
C24 C 0.9972(3) 0.0047(2) 0.8430(3) 0.0425(9) Uani 1 1 d . .
H24 H 1.0836 0.0036 0.8346 0.051 Uiso 1 1 calc R U
C25 C 0.9146(3) 0.0075(2) 0.7480(3) 0.0379(8) Uani 1 1 d . .
H25 H 0.9456 0.0060 0.6773 0.045 Uiso 1 1 calc R U
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'
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 O6 138.05(8) . 3_656
O5 Tb1 O3 74.34(7) . 2_546
O6 Tb1 O3 76.10(7) 3_656 2_546
O5 Tb1 O1 129.06(8) . .
O6 Tb1 O1 90.63(7) 3_656 .
O3 Tb1 O1 148.39(7) 2_546 .
O5 Tb1 O2 76.13(7) . .
O6 Tb1 O2 138.16(8) 3_656 .
O3 Tb1 O2 145.72(8) 2_546 .
O1 Tb1 O2 53.29(7) . .
O5 Tb1 O7 75.07(11) . .
O6 Tb1 O7 126.60(10) 3_656 .
O3 Tb1 O7 78.53(10) 2_546 .
O1 Tb1 O7 87.24(10) . .
O2 Tb1 O7 77.37(10) . .
O5 Tb1 O4 97.28(8) . 4_665
O6 Tb1 O4 76.79(8) 3_656 4_665
O3 Tb1 O4 125.68(7) 2_546 4_665
O1 Tb1 O4 77.04(7) . 4_665
O2 Tb1 O4 75.00(8) . 4_665
O7 Tb1 O4 152.35(9) . 4_665
O5 Tb1 O8 122.44(9) . .
O6 Tb1 O8 76.94(9) 3_656 .
O3 Tb1 O8 75.65(7) 2_546 .
O1 Tb1 O8 73.42(8) . .
O2 Tb1 O8 106.79(9) . .
O7 Tb1 O8 51.43(11) . .
O4 Tb1 O8 139.84(8) 4_665 .
O5 Tb1 O3 69.56(8) . 4_665
O6 Tb1 O3 75.27(7) 3_656 4_665
O3 Tb1 O3 76.97(7) 2_546 4_665
O1 Tb1 O3 127.77(7) . 4_665
O2 Tb1 O3 108.35(8) . 4_665
O7 Tb1 O3 141.16(10) . 4_665
O4 Tb1 O3 50.91(6) 4_665 4_665
O8 Tb1 O3 144.75(8) . 4_665
O5 Tb1 C18 81.16(8) . 4_665
O6 Tb1 C18 76.91(8) 3_656 4_665
O3 Tb1 C18 102.48(7) 2_546 4_665
O1 Tb1 C18 102.20(8) . 4_665
O2 Tb1 C18 89.72(8) . 4_665
O7 Tb1 C18 155.03(10) . 4_665
O4 Tb1 C18 25.16(7) 4_665 4_665
O8 Tb1 C18 153.42(9) . 4_665
O3 Tb1 C18 25.96(7) 4_665 4_665
O5 Tb1 Tb1 66.59(6) . 3_656
O6 Tb1 Tb1 71.58(5) 3_656 3_656
O3 Tb1 Tb1 40.44(5) 2_546 3_656
O1 Tb1 Tb1 158.14(6) . 3_656
O2 Tb1 Tb1 135.60(6) . 3_656
O7 Tb1 Tb1 113.40(9) . 3_656
O4 Tb1 Tb1 86.36(5) 4_665 3_656
O8 Tb1 Tb1 113.10(6) . 3_656
O3 Tb1 Tb1 36.53(4) 4_665 3_656
C18 Tb1 Tb1 62.19(5) 4_665 3_656
C15 N1 C14 122.1(4) . .
C1 N2 C5 116.8(3) . .
O9 N3 O7 121.5(4) . .
O9 N3 O8 121.2(4) . .
O7 N3 O8 117.4(3) . .
C17 O1 Tb1 94.40(17) . .
C17 O2 Tb1 91.29(18) . .
C18 O3 Tb1 162.35(19) . 2_556
C18 O3 Tb1 90.92(16) . 4_566
Tb1 O3 Tb1 103.03(7) 2_556 4_566
C18 O4 Tb1 96.64(16) . 4_566
C19 O5 Tb1 141.9(2) . .
C19 O6 Tb1 132.73(19) . 3_656
N3 O7 Tb1 95.9(2) . .
N3 O8 Tb1 95.0(2) . .
N2 C1 C2 123.3(3) . .
C1 C2 C3 119.6(3) . .
C2 C3 C4 117.4(3) . .
C2 C3 C6 120.5(3) . .
C4 C3 C6 121.9(3) . .
C5 C4 C3 118.9(3) . .
N2 C5 C4 123.9(4) . .
C7 C6 C11 118.2(3) . .
C7 C6 C3 117.7(2) . .
C11 C6 C3 124.0(2) . .
C6 C7 C8 123.1(3) . .
C7 C8 C9 118.6(3) . .
C7 C8 C17 116.4(3) . .
C9 C8 C17 124.8(3) . .
C10 C9 C8 118.4(3) . .
C10 C9 C12 116.3(3) . .
C8 C9 C12 125.3(3) . .
C9 C10 C11 122.4(3) . .
C10 C11 C6 119.2(2) . .
C10 C11 C18 118.0(2) . .
C6 C11 C18 122.6(2) . .
C13 C12 C16 118.2(4) . .
C13 C12 C9 122.3(4) . .
C16 C12 C9 119.4(3) . .
C12 C13 C14 116.9(5) . .
N1 C14 C13 121.8(5) . .
N1 C15 C16 119.6(6) . .
C15 C16 C12 121.3(5) . .
O2 C17 O1 121.0(3) . .
O2 C17 C8 121.3(3) . .
O1 C17 C8 117.6(3) . .
O4 C18 O3 120.5(2) . .
O4 C18 C11 120.5(2) . .
O3 C18 C11 118.9(2) . .
O4 C18 Tb1 58.20(14) . 4_566
O3 C18 Tb1 63.11(14) . 4_566
C11 C18 Tb1 168.05(19) . 4_566
O5 C19 O6 125.8(3) . .
O5 C19 C20 116.2(3) . .
O6 C19 C20 118.0(3) . .
C25 C20 C21 118.8(3) . .
C25 C20 C19 121.8(3) . .
C21 C20 C19 119.4(3) . .
C22 C21 C20 120.7(3) . .
C21 C22 C23 121.5(3) . .
C24 C23 C22 117.1(3) . .
C24 C23 C23 121.5(4) . 3_757
C22 C23 C23 121.4(4) . 3_757
C23 C24 C25 122.1(3) . .
C20 C25 C24 119.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O5 2.300(2) .
Tb1 O6 2.325(2) 3_656
Tb1 O3 2.3727(19) 2_546
Tb1 O1 2.393(2) .
Tb1 O2 2.467(2) .
Tb1 O7 2.471(3) .
Tb1 O4 2.480(2) 4_665
Tb1 O8 2.482(2) .
Tb1 O3 2.585(2) 4_665
Tb1 C18 2.898(3) 4_665
Tb1 Tb1 3.8833(3) 3_656
N1 C15 1.300(8) .
N1 C14 1.333(8) .
N2 C1 1.324(5) .
N2 C5 1.337(5) .
N3 O9 1.228(4) .
N3 O7 1.251(5) .
N3 O8 1.265(5) .
O1 C17 1.259(4) .
O2 C17 1.246(4) .
O3 C18 1.269(3) .
O3 Tb1 2.3726(19) 2_556
O3 Tb1 2.585(2) 4_566
O4 C18 1.240(3) .
O4 Tb1 2.480(2) 4_566
O5 C19 1.258(4) .
O6 C19 1.259(4) .
O6 Tb1 2.325(2) 3_656
C1 C2 1.386(5) .
C2 C3 1.386(4) .
C3 C4 1.384(4) .
C3 C6 1.490(4) .
C4 C5 1.383(5) .
C6 C7 1.387(4) .
C6 C11 1.400(4) .
C7 C8 1.389(4) .
C8 C9 1.406(4) .
C8 C17 1.508(4) .
C9 C10 1.396(4) .
C9 C12 1.494(4) .
C10 C11 1.390(4) .
C11 C18 1.500(4) .
C12 C13 1.390(6) .
C12 C16 1.396(6) .
C13 C14 1.416(7) .
C15 C16 1.380(5) .
C18 Tb1 2.899(3) 4_566
C19 C20 1.488(4) .
C20 C25 1.381(4) .
C20 C21 1.389(5) .
C21 C22 1.373(5) .
C22 C23 1.391(5) .
C23 C24 1.381(5) .
C23 C23 1.494(6) 3_757
C24 C25 1.388(5) .
