#------------------------------------------------------------------------------
#$Date: 2018-05-14 18:13:04 +0300 (Mon, 14 May 2018) $
#$Revision: 207771 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/06/7230637.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_7230637
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.cc1yy917
_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                 105.5310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9800(5)
_cell_length_b                   14.5780(6)
_cell_length_c                   15.2371(6)
_cell_measurement_temperature    296(2)
_cell_volume                     2563.91(18)
_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  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_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            25667
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    2.841
_exptl_absorpt_correction_T_max  0.6143
_exptl_absorpt_correction_T_min  0.5868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.949
_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         0.958
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         4506
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0266
_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)+(0.0237P)²+1.2255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0605
_reflns_number_gt                3716
_reflns_number_total             4506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ra01224e2.cif
_cod_data_source_block           ww_CCDC1
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7230637
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 0.847405(13) 0.435993(12) 0.014025(11) 0.01725(7) Uani 1 1 d .
C1 C 0.8620(3) 0.5270(3) -0.1522(2) 0.0216(8) Uani 1 1 d .
C2 C 0.8554(3) 0.5818(3) -0.2371(2) 0.0202(8) Uani 1 1 d .
C3 C 0.7997(3) 0.6655(3) -0.2460(2) 0.0254(9) Uani 1 1 d .
H3A H 0.7618 0.6829 -0.2027 0.030 Uiso 1 1 calc R
C4 C 0.7988(3) 0.7241(3) -0.3175(2) 0.0241(8) Uani 1 1 d .
H4A H 0.7617 0.7806 -0.3212 0.029 Uiso 1 1 calc R
C5 C 0.8532(3) 0.6991(3) -0.3839(2) 0.0200(8) Uani 1 1 d .
C6 C 0.9052(3) 0.6131(3) -0.3786(2) 0.0223(8) Uani 1 1 d .
H6A H 0.9389 0.5939 -0.4238 0.027 Uiso 1 1 calc R
C7 C 0.9063(3) 0.5567(2) -0.3059(2) 0.0210(8) Uani 1 1 d .
C8 C 0.8577(3) 0.7623(3) -0.4612(2) 0.0237(9) Uani 1 1 d .
C9 C 0.8540(3) 0.3422(3) 0.1735(3) 0.0247(9) Uani 1 1 d .
C10 C 0.8309(3) 0.2813(3) 0.2459(2) 0.0245(9) Uani 1 1 d .
C11 C 0.8302(3) 0.3164(3) 0.3301(2) 0.0234(8) Uani 1 1 d .
H11A H 0.8435 0.3784 0.3431 0.028 Uiso 1 1 calc R
C12 C 0.8092(3) 0.2566(3) 0.3946(2) 0.0208(8) Uani 1 1 d .
C13 C 0.7844(3) 0.1654(3) 0.3770(2) 0.0210(8) Uani 1 1 d .
C14 C 0.7824(3) 0.1323(3) 0.2908(2) 0.0279(9) Uani 1 1 d .
H14A H 0.7642 0.0712 0.2764 0.033 Uiso 1 1 calc R
C15 C 0.8075(3) 0.1901(3) 0.2269(2) 0.0285(9) Uani 1 1 d .
H15A H 0.8086 0.1669 0.1703 0.034 Uiso 1 1 calc R
C16 C 0.7511(3) 0.0967(3) 0.4392(2) 0.0225(8) Uani 1 1 d .
C17 C 0.9549(3) 0.7996(3) -0.7304(3) 0.0345(10) Uani 1 1 d .
H17A H 0.9451 0.7373 -0.7434 0.041 Uiso 1 1 calc R
C18 C 0.9701(3) 0.8596(3) -0.7949(3) 0.0322(10) Uani 1 1 d .
H18A H 0.9683 0.8385 -0.8529 0.039 Uiso 1 1 calc R
C19 C 0.9883(3) 0.9521(3) -0.7741(3) 0.0263(9) Uani 1 1 d .
C20 C 0.9953(3) 0.9805(3) -0.6859(3) 0.0322(10) Uani 1 1 d .
H20A H 1.0141 1.0409 -0.6684 0.039 Uiso 1 1 calc R
C21 C 0.9740(3) 0.9184(3) -0.6251(3) 0.0331(10) Uani 1 1 d .
H21A H 0.9735 0.9376 -0.5670 0.040 Uiso 1 1 calc R
C22 C 0.9937(3) 1.0203(3) -0.8455(2) 0.0261(9) Uani 1 1 d .
C23 C 1.0850(4) 1.0821(3) -0.8336(3) 0.0381(11) Uani 1 1 d .
H23A H 1.1466 1.0807 -0.7813 0.046 Uiso 1 1 calc R
C24 C 1.0817(4) 1.1455(3) -0.9017(3) 0.0421(11) Uani 1 1 d .
H24A H 1.1434 1.1861 -0.8938 0.050 Uiso 1 1 calc R
C25 C 0.9107(4) 1.0918(3) -0.9880(3) 0.0369(10) Uani 1 1 d .
H25A H 0.8503 1.0948 -1.0410 0.044 Uiso 1 1 calc R
C26 C 0.9058(3) 1.0253(3) -0.9252(3) 0.0327(10) Uani 1 1 d .
H26A H 0.8441 0.9843 -0.9362 0.039 Uiso 1 1 calc R
O1 O 0.7720(2) 0.4898(2) -0.14253(16) 0.0299(6) Uani 1 1 d .
O1W O 0.9404(2) 0.32704(17) -0.06006(17) 0.0247(6) Uani 1 1 d D
H1WB H 0.952(3) 0.2729(12) -0.039(3) 0.037 Uiso 1 1 d D
H1WA H 1.002(2) 0.349(3) -0.069(3) 0.037 Uiso 1 1 d D
O2 O 0.9555(2) 0.52544(17) -0.08950(16) 0.0227(6) Uani 1 1 d .
O3 O 0.9356(3) 0.4078(2) -0.2549(2) 0.0564(9) Uani 1 1 d .
O4 O 1.0310(3) 0.4541(2) -0.3476(2) 0.0490(8) Uani 1 1 d .
O5 O 0.9117(2) 0.7346(2) -0.51516(18) 0.0426(8) Uani 1 1 d .
O6 O 0.8095(2) 0.83992(19) -0.46417(18) 0.0316(7) Uani 1 1 d .
O7 O 0.8305(2) 0.42608(18) 0.17187(17) 0.0294(6) Uani 1 1 d .
O8 O 0.8918(2) 0.30536(19) 0.11207(17) 0.0340(7) Uani 1 1 d .
O9 O 0.8186(3) 0.3773(2) 0.49603(19) 0.0463(8) Uani 1 1 d .
O10 O 0.8126(2) 0.2402(2) 0.54600(18) 0.0387(7) Uani 1 1 d .
O11 O 0.6473(2) 0.09691(19) 0.44434(18) 0.0294(6) Uani 1 1 d .
O12 O 0.8198(2) 0.03448(18) 0.47378(18) 0.0275(6) Uani 1 1 d .
N1 N 0.9619(3) 0.4667(2) -0.3026(2) 0.0341(8) Uani 1 1 d .
N2 N 0.8139(3) 0.2942(3) 0.4854(2) 0.0276(8) Uani 1 1 d .
N3 N 0.9542(3) 0.8315(3) -0.6479(2) 0.0334(9) Uani 1 1 d .
H3B H 0.9403 0.7940 -0.6086 0.040 Uiso 1 1 calc R
N4 N 0.9965(3) 1.1524(2) -0.9775(2) 0.0373(9) 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
O6 Tb1 O1W 83.28(9) 2_644 .
O6 Tb1 O8 75.36(10) 2_644 .
O1W Tb1 O8 73.26(8) . .
O6 Tb1 O2 155.74(9) 2_644 3_765
O1W Tb1 O2 81.88(8) . 3_765
O8 Tb1 O2 82.03(9) . 3_765
O6 Tb1 O11 129.48(9) 2_644 2_655
O1W Tb1 O11 141.53(8) . 2_655
O8 Tb1 O11 128.38(9) . 2_655
O2 Tb1 O11 72.22(8) 3_765 2_655
O6 Tb1 O1 79.50(9) 2_644 .
O1W Tb1 O1 81.34(9) . .
O8 Tb1 O1 145.92(10) . .
O2 Tb1 O1 116.85(8) 3_765 .
O11 Tb1 O1 85.51(9) 2_655 .
O6 Tb1 O7 90.75(9) 2_644 .
O1W Tb1 O7 126.21(9) . .
O8 Tb1 O7 53.68(8) . .
O2 Tb1 O7 82.74(8) 3_765 .
O11 Tb1 O7 78.78(9) 2_655 .
O1 Tb1 O7 149.77(9) . .
O6 Tb1 O12 77.01(9) 2_644 2_655
O1W Tb1 O12 153.74(9) . 2_655
O8 Tb1 O12 117.23(8) . 2_655
O2 Tb1 O12 122.17(8) 3_765 2_655
O11 Tb1 O12 52.67(8) 2_655 2_655
O1 Tb1 O12 78.17(9) . 2_655
O7 Tb1 O12 71.74(9) . 2_655
O6 Tb1 O2 126.25(8) 2_644 .
O1W Tb1 O2 71.36(8) . .
O8 Tb1 O2 134.79(8) . .
O2 Tb1 O2 66.00(9) 3_765 .
O11 Tb1 O2 72.29(8) 2_655 .
O1 Tb1 O2 50.92(7) . .
O7 Tb1 O2 142.38(8) . .
O12 Tb1 O2 106.90(8) 2_655 .
O6 Tb1 C9 79.54(10) 2_644 .
O1W Tb1 C9 100.30(10) . .
O8 Tb1 C9 27.08(10) . .
O2 Tb1 C9 84.36(9) 3_765 .
O11 Tb1 C9 104.78(10) 2_655 .
O1 Tb1 C9 158.62(9) . .
O7 Tb1 C9 26.89(10) . .
O12 Tb1 C9 93.06(10) 2_655 .
O2 Tb1 C9 149.87(9) . .
O6 Tb1 C16 103.30(10) 2_644 2_655
O1W Tb1 C16 163.32(9) . 2_655
O8 Tb1 C16 123.07(9) . 2_655
O2 Tb1 C16 96.29(10) 3_765 2_655
O11 Tb1 C16 26.87(9) 2_655 2_655
O1 Tb1 C16 84.79(10) . 2_655
O7 Tb1 C16 69.58(9) . 2_655
O12 Tb1 C16 26.36(9) 2_655 2_655
O2 Tb1 C16 92.68(9) . 2_655
C9 Tb1 C16 96.00(11) . 2_655
O6 Tb1 C1 102.97(10) 2_644 .
O1W Tb1 C1 75.37(9) . .
O8 Tb1 C1 148.56(9) . .
O2 Tb1 C1 91.70(9) 3_765 .
O11 Tb1 C1 77.45(9) 2_655 .
O1 Tb1 C1 25.17(9) . .
O7 Tb1 C1 156.16(9) . .
O12 Tb1 C1 92.21(9) 2_655 .
O2 Tb1 C1 25.76(8) . .
C9 Tb1 C1 174.56(10) . .
C16 Tb1 C1 88.15(10) 2_655 .
O1 C1 O2 121.4(3) . .
O1 C1 C2 118.9(3) . .
O2 C1 C2 119.5(3) . .
O1 C1 Tb1 56.23(17) . .
O2 C1 Tb1 65.22(18) . .
C2 C1 Tb1 172.1(2) . .
C3 C2 C7 117.1(3) . .
C3 C2 C1 117.8(3) . .
C7 C2 C1 125.0(3) . .
C2 C3 C4 121.7(3) . .
C3 C4 C5 120.3(3) . .
C4 C5 C6 118.9(3) . .
C4 C5 C8 122.0(3) . .
C6 C5 C8 119.1(3) . .
C7 C6 C5 119.5(3) . .
C6 C7 C2 122.4(3) . .
C6 C7 N1 118.0(3) . .
C2 C7 N1 119.6(3) . .
O5 C8 O6 125.4(3) . .
O5 C8 C5 117.0(3) . .
O6 C8 C5 117.6(3) . .
O7 C9 O8 121.6(3) . .
O7 C9 C10 120.5(3) . .
O8 C9 C10 117.8(3) . .
O7 C9 Tb1 63.13(19) . .
O8 C9 Tb1 59.48(19) . .
C10 C9 Tb1 166.0(3) . .
C15 C10 C11 120.1(3) . .
C15 C10 C9 119.1(3) . .
C11 C10 C9 120.8(4) . .
C10 C11 C12 118.3(4) . .
C13 C12 C11 122.7(3) . .
C13 C12 N2 119.7(3) . .
C11 C12 N2 117.6(3) . .
C12 C13 C14 117.9(3) . .
C12 C13 C16 126.9(3) . .
C14 C13 C16 115.0(3) . .
C15 C14 C13 120.1(4) . .
C10 C15 C14 120.8(3) . .
O12 C16 O11 121.6(3) . .
O12 C16 C13 119.8(3) . .
O11 C16 C13 117.9(3) . .
O12 C16 Tb1 63.72(19) . 2_645
O11 C16 Tb1 59.87(19) . 2_645
C13 C16 Tb1 156.7(2) . 2_645
N3 C17 C18 119.3(4) . .
C17 C18 C19 120.1(4) . .
C20 C19 C18 118.4(4) . .
C20 C19 C22 120.3(4) . .
C18 C19 C22 121.2(3) . .
C21 C20 C19 119.0(4) . .
N3 C21 C20 120.7(4) . .
C26 C22 C23 118.0(4) . .
C26 C22 C19 120.4(3) . .
C23 C22 C19 121.6(4) . .
C24 C23 C22 118.1(4) . .
N4 C24 C23 124.5(4) . .
N4 C25 C26 124.0(4) . .
C25 C26 C22 119.0(4) . .
C1 O1 Tb1 98.6(2) . .
C1 O2 Tb1 156.6(2) . 3_765
C1 O2 Tb1 89.02(19) . .
Tb1 O2 Tb1 114.00(9) 3_765 .
C8 O6 Tb1 151.6(3) . 2_654
C9 O7 Tb1 90.0(2) . .
C9 O8 Tb1 93.4(2) . .
C16 O11 Tb1 93.3(2) . 2_645
C16 O12 Tb1 89.9(2) . 2_645
O3 N1 O4 123.4(4) . .
O3 N1 C7 117.6(3) . .
O4 N1 C7 119.0(3) . .
O10 N2 O9 123.3(3) . .
O10 N2 C12 117.8(3) . .
O9 N2 C12 118.9(3) . .
C21 N3 C17 122.3(4) . .
C24 N4 C25 116.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O6 2.304(2) 2_644
Tb1 O1W 2.390(2) .
Tb1 O8 2.391(3) .
Tb1 O2 2.400(2) 3_765
Tb1 O11 2.427(3) 2_655
Tb1 O1 2.443(2) .
Tb1 O7 2.471(2) .
Tb1 O12 2.512(2) 2_655
Tb1 O2 2.638(2) .
Tb1 C9 2.770(4) .
Tb1 C16 2.801(4) 2_655
Tb1 C1 2.906(4) .
C1 O1 1.250(4) .
C1 O2 1.263(4) .
C1 C2 1.504(5) .
C2 C3 1.380(5) .
C2 C7 1.396(5) .
C3 C4 1.383(5) .
C4 C5 1.391(5) .
C5 C6 1.393(5) .
C5 C8 1.507(5) .
C6 C7 1.376(5) .
C7 N1 1.466(5) .
C8 O5 1.241(4) .
C8 O6 1.266(5) .
C9 O7 1.253(4) .
C9 O8 1.263(4) .
C9 C10 1.499(5) .
C10 C15 1.374(5) .
C10 C11 1.384(5) .
C11 C12 1.386(5) .
C12 C13 1.374(5) .
C12 N2 1.474(5) .
C13 C14 1.392(5) .
C13 C16 1.504(5) .
C14 C15 1.380(5) .
C16 O12 1.244(4) .
C16 O11 1.268(4) .
C16 Tb1 2.801(4) 2_645
C17 N3 1.342(5) .
C17 C18 1.364(5) .
C18 C19 1.389(6) .
C19 C20 1.389(5) .
C19 C22 1.488(5) .
C20 C21 1.367(6) .
C21 N3 1.318(5) .
C22 C26 1.379(5) .
C22 C23 1.391(5) .
C23 C24 1.383(6) .
C24 N4 1.323(5) .
C25 N4 1.332(5) .
C25 C26 1.375(6) .
O2 Tb1 2.400(2) 3_765
O3 N1 1.220(4) .
O4 N1 1.221(4) .
O6 Tb1 2.304(2) 2_654
O9 N2 1.221(4) .
O10 N2 1.217(4) .
O11 Tb1 2.426(3) 2_645
O12 Tb1 2.512(2) 2_645
