#------------------------------------------------------------------------------
#$Date: 2018-05-14 18:13:04 +0300 (Mon, 14 May 2018) $
#$Revision: 207771 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/06/7230638.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_7230638
loop_
_publ_author_name
'Ren, Yi-Xia'
'Zhao, Xiao-Long'
'Wang, Zhi-Xiang'
'Pan, Yong'
'Li, Hui-Ping'
'Wang, Fei-Yan'
'Zhu, Shao-Feng'
'Shao, Chen-Hui'
_publ_section_title
;
 Effects of template molecules on the structures and luminescence
 intensities of a series of porous Tb-MOFs based on the
 2-nitroterephthalate ligand
;
_journal_issue                   31
_journal_name_full               'RSC Advances'
_journal_page_first              17497
_journal_paper_doi               10.1039/C8RA01224E
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C26 H17 N4 O13 Tb'
_chemical_formula_weight         752.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1yy928
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-01-09 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.519(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7024(8)
_cell_length_b                   14.5744(9)
_cell_length_c                   15.8996(11)
_cell_measurement_temperature    296(2)
_cell_volume                     2612.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  bruker-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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34170
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.788
_exptl_absorpt_correction_T_max  0.6194
_exptl_absorpt_correction_T_min  0.5921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         4596
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0205
_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)+(0.0383P)²+0.6227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                4199
_reflns_number_total             4596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ra01224e2.cif
_cod_data_source_block           ww_CCDC2
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7230638
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Tb1 Tb -0.166107(9) 0.445001(7) 0.505654(6) 0.01625(6) Uani 1 1 d .
O1 O -0.13955(15) 0.59473(12) 0.57231(12) 0.0281(4) Uani 1 1 d .
O1W O -0.07798(16) 0.34242(12) 0.42319(12) 0.0264(4) Uani 1 1 d D
H1WB H -0.0104(14) 0.359(2) 0.4190(19) 0.040 Uiso 1 1 d D
H1WA H -0.080(3) 0.2847(7) 0.4178(19) 0.040 Uiso 1 1 d D
O2 O -0.32578(17) 0.55099(11) 0.53271(13) 0.0272(4) Uani 1 1 d .
O3 O -0.2784(2) 0.75766(14) 0.49115(12) 0.0481(5) Uani 1 1 d .
O4 O -0.3192(3) 0.88528(15) 0.54231(17) 0.0750(8) Uani 1 1 d .
O5 O -0.35268(18) 0.79819(12) 0.91550(12) 0.0334(4) Uani 1 1 d .
O6 O -0.31370(18) 0.91964(13) 0.84696(12) 0.0318(4) Uani 1 1 d .
O7 O -0.22927(16) 0.52782(15) 0.36712(12) 0.0343(4) Uani 1 1 d .
O8 O -0.03802(15) 0.54130(11) 0.42049(11) 0.0226(4) Uani 1 1 d .
O9 O -0.0873(2) 0.43144(14) 0.25212(15) 0.0516(6) Uani 1 1 d .
O10 O 0.0160(2) 0.46966(17) 0.16448(17) 0.0602(7) Uani 1 1 d .
O11 O -0.06124(19) 0.75949(14) 0.01684(13) 0.0446(5) Uani 1 1 d .
O12 O -0.16503(15) 0.86770(12) 0.06169(11) 0.0298(4) Uani 1 1 d .
C1 C -0.2457(2) 0.60172(16) 0.57603(15) 0.0213(5) Uani 1 1 d .
C2 C -0.2712(2) 0.66546(17) 0.64385(15) 0.0220(5) Uani 1 1 d .
C3 C -0.2738(2) 0.62727(18) 0.72296(16) 0.0297(6) Uani 1 1 d .
H3A H -0.2629 0.5644 0.7314 0.036 Uiso 1 1 calc R
C4 C -0.2923(2) 0.68116(17) 0.78968(16) 0.0300(6) Uani 1 1 d .
H4A H -0.2938 0.6541 0.8423 0.036 Uiso 1 1 calc R
C5 C -0.3085(2) 0.77454(16) 0.77900(15) 0.0225(5) Uani 1 1 d .
C6 C -0.3054(2) 0.81449(17) 0.70068(16) 0.0242(5) Uani 1 1 d .
H6A H -0.3144 0.8776 0.6929 0.029 Uiso 1 1 calc R
C7 C -0.2888(2) 0.75969(17) 0.63437(15) 0.0230(5) Uani 1 1 d .
C8 C -0.3267(2) 0.83430(17) 0.85162(15) 0.0236(5) Uani 1 1 d .
C9 C -0.1320(2) 0.55664(15) 0.36166(17) 0.0217(6) Uani 1 1 d .
C10 C -0.1268(2) 0.61525(17) 0.28445(15) 0.0223(5) Uani 1 1 d .
C11 C -0.1641(2) 0.70563(18) 0.28221(16) 0.0267(6) Uani 1 1 d .
H11A H -0.1910 0.7286 0.3280 0.032 Uiso 1 1 calc R
C12 C -0.1619(2) 0.76243(17) 0.21258(15) 0.0253(5) Uani 1 1 d .
H12A H -0.1891 0.8225 0.2116 0.030 Uiso 1 1 calc R
C13 C -0.1196(2) 0.73057(17) 0.14446(15) 0.0219(5) Uani 1 1 d .
C14 C -0.0809(2) 0.64024(17) 0.14598(16) 0.0250(5) Uani 1 1 d .
H14A H -0.0524 0.6176 0.1008 0.030 Uiso 1 1 calc R
C15 C -0.0853(2) 0.58471(17) 0.21487(16) 0.0234(5) Uani 1 1 d .
C16 C -0.1150(2) 0.79029(17) 0.06802(16) 0.0250(5) Uani 1 1 d .
C17 C -0.1160(3) 0.1185(2) 0.47461(19) 0.0435(8) Uani 1 1 d .
H17A H -0.1149 0.1618 0.5178 0.052 Uiso 1 1 calc R
C18 C -0.1570(3) 0.0324(2) 0.4850(2) 0.0429(8) Uani 1 1 d .
H18A H -0.1831 0.0180 0.5338 0.051 Uiso 1 1 calc R
C19 C -0.1586(3) -0.0319(2) 0.4222(2) 0.0433(7) Uani 1 1 d .
H19A H -0.1868 -0.0908 0.4269 0.052 Uiso 1 1 calc R
C20 C -0.1174(3) -0.0072(2) 0.35143(19) 0.0373(7) Uani 1 1 d .
H20A H -0.1171 -0.0500 0.3081 0.045 Uiso 1 1 calc R
C21 C -0.0770(2) 0.08045(19) 0.34522(16) 0.0265(6) Uani 1 1 d .
C22 C -0.0360(2) 0.11022(17) 0.26871(16) 0.0238(5) Uani 1 1 d .
C23 C -0.0313(2) 0.20214(19) 0.24796(17) 0.0308(6) Uani 1 1 d .
H23A H -0.0487 0.2468 0.2845 0.037 Uiso 1 1 calc R
C24 C -0.0012(2) 0.2274(2) 0.17404(17) 0.0331(6) Uani 1 1 d .
H24A H 0.0014 0.2892 0.1601 0.040 Uiso 1 1 calc R
C25 C 0.0240(2) 0.0749(2) 0.13973(19) 0.0322(6) Uani 1 1 d .
H25A H 0.0436 0.0321 0.1024 0.039 Uiso 1 1 calc R
C26 C -0.0054(2) 0.04614(18) 0.21302(19) 0.0299(6) Uani 1 1 d .
H26A H -0.0051 -0.0161 0.2259 0.036 Uiso 1 1 calc R
N1 N -0.2942(2) 0.80359(16) 0.55031(15) 0.0358(6) Uani 1 1 d .
N2 N -0.0491(2) 0.48843(16) 0.21040(15) 0.0353(6) Uani 1 1 d .
N3 N 0.02447(19) 0.16373(16) 0.12181(14) 0.0315(5) Uani 1 1 d .
H3B H 0.0419 0.1808 0.0750 0.038 Uiso 1 1 calc R
N4 N -0.0775(2) 0.14403(15) 0.40648(14) 0.0344(5) 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'
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
O12 Tb1 O8 155.05(6) 2_445 3_566
O12 Tb1 O1W 83.13(6) 2_445 .
O8 Tb1 O1W 78.43(6) 3_566 .
O12 Tb1 O1 130.41(6) 2_445 .
O8 Tb1 O1 73.24(6) 3_566 .
O1W Tb1 O1 141.45(6) . .
O12 Tb1 O6 94.68(7) 2_445 2_446
O8 Tb1 O6 83.17(6) 3_566 2_446
O1W Tb1 O6 126.59(6) . 2_446
O1 Tb1 O6 75.50(6) . 2_446
O12 Tb1 O7 78.79(6) 2_445 .
O8 Tb1 O7 115.21(6) 3_566 .
O1W Tb1 O7 83.44(7) . .
O1 Tb1 O7 85.50(7) . .
O6 Tb1 O7 148.66(7) 2_446 .
O12 Tb1 O5 75.96(7) 2_445 2_446
O8 Tb1 O5 83.11(6) 3_566 2_446
O1W Tb1 O5 75.12(6) . 2_446
O1 Tb1 O5 125.47(7) . 2_446
O6 Tb1 O5 53.02(6) 2_446 2_446
O7 Tb1 O5 148.47(7) . 2_446
O12 Tb1 O2 78.23(6) 2_445 .
O8 Tb1 O2 123.53(6) 3_566 .
O1W Tb1 O2 155.93(6) . .
O1 Tb1 O2 52.47(6) . .
O6 Tb1 O2 70.53(6) 2_446 .
O7 Tb1 O2 78.13(7) . .
O5 Tb1 O2 114.26(6) 2_446 .
O12 Tb1 O8 123.74(6) 2_445 .
O8 Tb1 O8 65.12(6) 3_566 .
O1W Tb1 O8 70.64(6) . .
O1 Tb1 O8 73.94(6) . .
O6 Tb1 O8 140.92(6) 2_446 .
O7 Tb1 O8 50.18(6) . .
O5 Tb1 O8 136.85(6) 2_446 .
O2 Tb1 O8 107.66(6) . .
O12 Tb1 C8 83.44(7) 2_445 2_446
O8 Tb1 C8 83.81(6) 3_566 2_446
O1W Tb1 C8 101.21(7) . 2_446
O1 Tb1 C8 101.15(7) . 2_446
O6 Tb1 C8 26.61(7) 2_446 2_446
O7 Tb1 C8 160.98(6) . 2_446
O5 Tb1 C8 26.49(7) 2_446 2_446
O2 Tb1 C8 91.72(7) . 2_446
O8 Tb1 C8 148.76(6) . 2_446
O12 Tb1 C1 104.54(7) 2_445 .
O8 Tb1 C1 97.56(7) 3_566 .
O1W Tb1 C1 164.19(7) . .
O1 Tb1 C1 26.62(6) . .
O6 Tb1 C1 67.29(6) 2_446 .
O7 Tb1 C1 84.55(7) . .
O5 Tb1 C1 119.88(6) 2_446 .
O2 Tb1 C1 26.34(6) . .
O8 Tb1 C1 93.75(6) . .
C8 Tb1 C1 93.47(7) 2_446 .
O12 Tb1 C9 100.97(7) 2_445 .
O8 Tb1 C9 90.60(7) 3_566 .
O1W Tb1 C9 75.50(6) . .
O1 Tb1 C9 79.15(6) . .
O6 Tb1 C9 154.62(7) 2_446 .
O7 Tb1 C9 24.69(6) . .
O5 Tb1 C9 150.62(6) 2_446 .
O2 Tb1 C9 93.14(7) . .
O8 Tb1 C9 25.50(6) . .
C8 Tb1 C9 174.02(7) 2_446 .
C1 Tb1 C9 89.35(7) . .
C1 O1 Tb1 94.64(14) . .
C1 O2 Tb1 88.61(15) . .
C8 O5 Tb1 92.29(15) . 2_456
C8 O6 Tb1 92.80(15) . 2_456
C9 O7 Tb1 99.71(15) . .
C9 O8 Tb1 156.52(16) . 3_566
C9 O8 Tb1 88.44(14) . .
Tb1 O8 Tb1 114.88(6) 3_566 .
C16 O12 Tb1 143.58(16) . 2_455
O2 C1 O1 122.0(2) . .
O2 C1 C2 119.7(2) . .
O1 C1 C2 117.8(2) . .
O2 C1 Tb1 65.05(13) . .
O1 C1 Tb1 58.74(12) . .
C2 C1 Tb1 158.91(16) . .
C3 C2 C7 117.2(2) . .
C3 C2 C1 117.2(2) . .
C7 C2 C1 125.5(2) . .
C4 C3 C2 121.0(2) . .
C5 C4 C3 120.7(2) . .
C4 C5 C6 119.4(2) . .
C4 C5 C8 121.3(2) . .
C6 C5 C8 119.3(2) . .
C7 C6 C5 119.2(2) . .
C6 C7 C2 122.5(2) . .
C6 C7 N1 117.6(2) . .
C2 C7 N1 119.9(2) . .
O5 C8 O6 121.5(2) . .
O5 C8 C5 119.6(2) . .
O6 C8 C5 118.9(2) . .
O5 C8 Tb1 61.23(13) . 2_456
O6 C8 Tb1 60.59(13) . 2_456
C5 C8 Tb1 173.80(16) . 2_456
O7 C9 O8 121.6(2) . .
O7 C9 C10 119.1(2) . .
O8 C9 C10 119.2(2) . .
O7 C9 Tb1 55.61(12) . .
O8 C9 Tb1 66.06(13) . .
C10 C9 Tb1 174.66(17) . .
C11 C10 C15 117.2(2) . .
C11 C10 C9 118.5(2) . .
C15 C10 C9 124.2(2) . .
C10 C11 C12 121.0(2) . .
C13 C12 C11 120.7(2) . .
C12 C13 C14 119.1(2) . .
C12 C13 C16 122.3(2) . .
C14 C13 C16 118.6(2) . .
C15 C14 C13 119.4(2) . .
C14 C15 C10 122.6(2) . .
C14 C15 N2 116.8(2) . .
C10 C15 N2 120.5(2) . .
O11 C16 O12 125.3(2) . .
O11 C16 C13 117.0(2) . .
O12 C16 C13 117.7(2) . .
N4 C17 C18 124.1(3) . .
C19 C18 C17 118.5(3) . .
C18 C19 C20 118.5(3) . .
C21 C20 C19 120.0(3) . .
N4 C21 C20 121.3(2) . .
N4 C21 C22 117.1(2) . .
C20 C21 C22 121.5(2) . .
C23 C22 C26 117.5(2) . .
C23 C22 C21 121.3(2) . .
C26 C22 C21 121.1(2) . .
C24 C23 C22 120.1(3) . .
N3 C24 C23 120.2(3) . .
N3 C25 C26 119.9(3) . .
C25 C26 C22 120.1(3) . .
O3 N1 O4 122.7(2) . .
O3 N1 C7 119.3(2) . .
O4 N1 C7 118.0(2) . .
O10 N2 O9 123.5(3) . .
O10 N2 C15 118.5(2) . .
O9 N2 C15 118.1(2) . .
C25 N3 C24 122.1(2) . .
C17 N4 C21 117.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O12 2.2778(16) 2_445
Tb1 O8 2.3715(17) 3_566
Tb1 O1W 2.3961(17) .
Tb1 O1 2.4095(17) .
Tb1 O6 2.4455(18) 2_446
Tb1 O7 2.4461(18) .
Tb1 O5 2.4598(18) 2_446
Tb1 O2 2.5481(18) .
Tb1 O8 2.6714(18) .
Tb1 C8 2.804(2) 2_446
Tb1 C1 2.809(2) .
Tb1 C9 2.922(2) .
O1 C1 1.263(3) .
O2 C1 1.247(3) .
O3 N1 1.208(3) .
O4 N1 1.225(3) .
O5 C8 1.252(3) .
O5 Tb1 2.4598(18) 2_456
O6 C8 1.258(3) .
O6 Tb1 2.4455(18) 2_456
O7 C9 1.238(3) .
O8 C9 1.258(3) .
O8 Tb1 2.3715(17) 3_566
O9 N2 1.220(3) .
O10 N2 1.219(3) .
O11 C16 1.239(3) .
O12 C16 1.262(3) .
O12 Tb1 2.2778(16) 2_455
C1 C2 1.512(3) .
C2 C3 1.383(4) .
C2 C7 1.391(3) .
C3 C4 1.383(4) .
C4 C5 1.378(4) .
C5 C6 1.384(3) .
C5 C8 1.506(3) .
C6 C7 1.377(3) .
C7 N1 1.468(3) .
C8 Tb1 2.804(2) 2_456
C9 C10 1.510(3) .
C10 C11 1.385(4) .
C10 C15 1.395(3) .
C11 C12 1.388(3) .
C12 C13 1.385(3) .
C13 C14 1.390(3) .
C13 C16 1.508(3) .
C14 C15 1.374(3) .
C15 N2 1.473(3) .
C17 N4 1.333(4) .
C17 C18 1.369(4) .
C18 C19 1.365(5) .
C19 C20 1.385(4) .
C20 C21 1.375(4) .
C21 N4 1.345(3) .
C21 C22 1.487(4) .
C22 C23 1.384(4) .
C22 C26 1.398(4) .
C23 C24 1.365(4) .
C24 N3 1.332(4) .
C25 N3 1.327(4) .
C25 C26 1.366(4) .
