#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/66/7056653.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_7056653
loop_
_publ_author_name
'Feyisa Bogale, Raji'
'Chen, Yanzhen'
'Ye, Junwei'
'Zhang, Siqi'
'Li, Yiwen'
'Liu, Xigang'
'Zheng, Ting'
'Rauf, Abdul'
'Ning, Guiling'
_publ_section_title
;
 A terbium(iii)-based coordination polymer for selective and sensitive
 sensing of nitroaromatics and ferric ion: synthesis, crystal structure
 and photoluminescence properties
;
_journal_issue                   21
_journal_name_full               'New J. Chem.'
_journal_page_first              12713
_journal_page_last               12720
_journal_paper_doi               10.1039/C7NJ02492D
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C15 H25 N2 O16 Tb'
_chemical_formula_weight         648.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-23 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 120.987(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0587(7)
_cell_length_b                   11.2253(6)
_cell_length_c                   17.2297(8)
_cell_measurement_reflns_used    5823
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      1.82
_cell_volume                     2165.2(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 'Bruker SMART CCD area'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18008
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        none'
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.353
_exptl_absorpt_correction_T_max  0.5258
_exptl_absorpt_correction_T_min  0.4760
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Higashi (1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0303P)²+2.5273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                4863
_reflns_number_total             5823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj02492d2.cif
_cod_data_source_block           DUT-102
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2165.21(19)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7056653
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.243849(10) 0.881094(10) 0.751456(7) 0.01739(5) Uani 1 1 d .
O1 O 0.38090(18) 0.71313(18) 0.81110(13) 0.0265(4) Uani 1 1 d .
O2 O 0.29161(17) 0.74940(17) 0.88686(13) 0.0229(4) Uani 1 1 d .
O3 O 0.5274(2) 0.82473(18) 1.03809(15) 0.0344(5) Uani 1 1 d .
O4 O 0.5561(4) 0.7383(2) 1.16102(18) 0.0811(12) Uani 1 1 d .
O5 O 0.20209(17) 0.75268(17) 0.61745(13) 0.0232(4) Uani 1 1 d .
O6 O 0.10947(18) 0.71120(18) 0.68970(13) 0.0258(4) Uani 1 1 d .
O7 O -0.03484(19) 0.82365(17) 0.46192(14) 0.0266(4) Uani 1 1 d .
O8 O -0.0352(2) 0.74203(19) 0.34481(15) 0.0395(6) Uani 1 1 d .
O9 O 0.3816(2) 0.9273(2) 0.70298(14) 0.0321(5) Uani 1 1 d .
H9A H 0.4294 0.9773 0.7371 0.038 Uiso 1 1 d R
H9B H 0.4446 0.8956 0.7595 0.038 Uiso 1 1 d R
O10 O 0.40880(19) 0.95955(18) 0.88479(13) 0.0318(5) Uani 1 1 d .
H10A H 0.3998 1.0313 0.8878 0.038 Uiso 1 1 d R
H10B H 0.4520 0.9207 0.9104 0.038 Uiso 1 1 d R
O11 O 0.10737(19) 0.91577(19) 0.80248(14) 0.0294(5) Uani 1 1 d .
H11A H 0.0549 0.9617 0.7676 0.035 Uiso 1 1 d R
H11B H 0.0478 0.8843 0.7947 0.035 Uiso 1 1 d R
O12 O 0.23703(19) 1.1010(2) 0.75187(13) 0.0363(6) Uani 1 1 d .
H12A H 0.1681 1.1237 0.7186 0.044 Uiso 1 1 d R
H12B H 0.2928 1.1432 0.7881 0.044 Uiso 1 1 d R
O13 O 0.0783(2) 0.95746(18) 0.61474(13) 0.0319(5) Uani 1 1 d .
H13A H 0.0906 1.0274 0.6085 0.038 Uiso 1 1 d R
H13B H 0.0221 0.9733 0.6247 0.038 Uiso 1 1 d R
C1 C 0.5301(3) 0.7352(3) 1.0811(2) 0.0313(7) Uani 1 1 d .
C2 C 0.5093(3) 0.6142(2) 1.03671(18) 0.0200(5) Uani 1 1 d .
C3 C 0.4406(2) 0.5961(2) 0.94309(18) 0.0179(5) Uani 1 1 d .
C4 C 0.4324(2) 0.4831(2) 0.90794(18) 0.0211(5) Uani 1 1 d .
H4 H 0.3866 0.4720 0.8456 0.025 Uiso 1 1 calc R
C5 C 0.3677(2) 0.6929(2) 0.87735(17) 0.0183(5) Uani 1 1 d .
C6 C 0.0619(2) 0.4825(2) 0.59195(18) 0.0197(5) Uani 1 1 d .
H6 H 0.1040 0.4711 0.6543 0.024 Uiso 1 1 calc R
C7 C 0.0567(2) 0.5961(2) 0.55791(18) 0.0174(5) Uani 1 1 d .
C8 C -0.0060(2) 0.6144(2) 0.46446(18) 0.0175(5) Uani 1 1 d .
C9 C -0.0247(2) 0.7363(2) 0.42132(19) 0.0213(5) Uani 1 1 d .
C10 C 0.1261(2) 0.6933(2) 0.62458(18) 0.0185(5) Uani 1 1 d .
N1 N 0.7275(3) 0.5108(3) 0.4895(2) 0.0521(8) Uani 1 1 d .
H1A H 0.6858 0.4752 0.4383 0.063 Uiso 1 1 d R
H1B H 0.7627 0.4701 0.5388 0.063 Uiso 1 1 d R
N2 N 0.7557(3) 0.8720(3) 0.5002(3) 0.0550(9) Uani 1 1 d .
H2B H 0.7599 0.9485 0.5024 0.066 Uiso 1 1 d R
C11 C 0.8118(4) 0.8088(4) 0.5760(3) 0.0550(10) Uani 1 1 d .
H11 H 0.8566 0.8479 0.6311 0.066 Uiso 1 1 calc R
C12 C 0.8051(3) 0.6878(4) 0.5745(3) 0.0461(9) Uani 1 1 d .
H12 H 0.8455 0.6448 0.6281 0.055 Uiso 1 1 calc R
C13 C 0.7378(3) 0.6289(3) 0.4925(3) 0.0386(8) Uani 1 1 d .
C14 C 0.6813(4) 0.6980(4) 0.4131(3) 0.0501(10) Uani 1 1 d .
H14 H 0.6373 0.6620 0.3566 0.060 Uiso 1 1 calc R
C15 C 0.6923(4) 0.8172(4) 0.4207(3) 0.0574(11) Uani 1 1 d .
H15 H 0.6542 0.8631 0.3683 0.069 Uiso 1 1 calc R
O14 O 0.4431(2) 0.5862(2) 0.70161(17) 0.0442(6) Uani 1 1 d .
H14A H 0.4789 0.6400 0.6869 0.053 Uiso 1 1 d R
H14B H 0.4107 0.6133 0.7213 0.053 Uiso 1 1 d R
O15 O 0.9278(2) 0.0586(2) 0.70450(16) 0.0445(6) Uani 1 1 d .
O16 O 0.7621(3) 0.1201(2) 0.5002(2) 0.0635(9) Uani 1 1 d .
H15A H 0.9298 0.0903 0.6596 0.076 Uiso 1 1 d R
H15B H 0.9107 0.1026 0.7368 0.076 Uiso 1 1 d R
H16A H 0.7396 0.1656 0.5285 0.076 Uiso 1 1 d R
H16B H 0.8334 0.1257 0.5059 0.076 Uiso 1 1 d R
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
O10 Tb1 O13 137.12(8) . .
O10 Tb1 O11 93.48(8) . .
O13 Tb1 O11 80.59(8) . .
O10 Tb1 O9 77.67(8) . .
O13 Tb1 O9 92.26(8) . .
O11 Tb1 O9 158.13(9) . .
O10 Tb1 O1 76.96(7) . .
O13 Tb1 O1 142.14(7) . .
O11 Tb1 O1 119.76(7) . .
O9 Tb1 O1 78.12(7) . .
O10 Tb1 O6 143.81(7) . .
O13 Tb1 O6 76.55(7) . .
O11 Tb1 O6 77.42(7) . .
O9 Tb1 O6 121.22(7) . .
O1 Tb1 O6 77.61(8) . .
O10 Tb1 O12 68.98(7) . .
O13 Tb1 O12 68.21(7) . .
O11 Tb1 O12 78.55(7) . .
O9 Tb1 O12 79.61(8) . .
O1 Tb1 O12 142.46(7) . .
O6 Tb1 O12 139.92(7) . .
O10 Tb1 O5 139.32(7) . .
O13 Tb1 O5 69.19(7) . .
O11 Tb1 O5 125.23(7) . .
O9 Tb1 O5 69.72(7) . .
O1 Tb1 O5 73.15(7) . .
O6 Tb1 O5 52.19(6) . .
O12 Tb1 O5 125.48(6) . .
O10 Tb1 O2 69.90(7) . .
O13 Tb1 O2 141.21(7) . .
O11 Tb1 O2 68.65(6) . .
O9 Tb1 O2 124.71(7) . .
O1 Tb1 O2 52.04(6) . .
O6 Tb1 O2 74.21(6) . .
O12 Tb1 O2 124.62(6) . .
O5 Tb1 O2 109.89(7) . .
O10 Tb1 H9B 61.9 . .
O13 Tb1 H9B 114.4 . .
O11 Tb1 H9B 155.1 . .
O9 Tb1 H9B 22.1 . .
O1 Tb1 H9B 61.1 . .
O6 Tb1 H9B 124.2 . .
O12 Tb1 H9B 88.5 . .
O5 Tb1 H9B 79.6 . .
O2 Tb1 H9B 103.1 . .
C5 O1 Tb1 96.20(16) . .
C5 O2 Tb1 90.60(15) . .
C10 O5 Tb1 91.34(16) . .
C10 O6 Tb1 95.63(16) . .
Tb1 O9 H9A 109.3 . .
Tb1 O9 H9B 88.4 . .
H9A O9 H9B 65.7 . .
Tb1 O10 H10A 109.8 . .
Tb1 O10 H10B 115.8 . .
H10A O10 H10B 134.4 . .
Tb1 O11 H11A 109.5 . .
Tb1 O11 H11B 135.3 . .
H11A O11 H11B 77.4 . .
Tb1 O12 H12A 109.7 . .
Tb1 O12 H12B 124.0 . .
H12A O12 H12B 125.1 . .
Tb1 O13 H13A 109.4 . .
Tb1 O13 H13B 108.1 . .
H13A O13 H13B 94.3 . .
O3 C1 O4 123.4(3) . .
O3 C1 C2 119.0(3) . .
O4 C1 C2 117.5(3) . .
C4 C2 C3 118.5(2) 3_667 .
C4 C2 C1 117.8(2) 3_667 .
C3 C2 C1 123.7(2) . .
C4 C3 C2 119.7(2) . .
C4 C3 C5 117.1(2) . .
C2 C3 C5 123.0(2) . .
C3 C4 C2 121.8(2) . 3_667
C3 C4 H4 119.1 . .
C2 C4 H4 119.1 3_667 .
O2 C5 O1 120.9(2) . .
O2 C5 C3 120.2(2) . .
O1 C5 C3 118.9(2) . .
C8 C6 C7 121.9(2) 3_566 .
C8 C6 H6 119.0 3_566 .
C7 C6 H6 119.0 . .
C6 C7 C8 119.6(2) . .
C6 C7 C10 117.6(2) . .
C8 C7 C10 122.7(2) . .
C6 C8 C7 118.5(2) 3_566 .
C6 C8 C9 118.0(2) 3_566 .
C7 C8 C9 123.3(2) . .
O7 C9 O8 124.1(3) . .
O7 C9 C8 118.0(2) . .
O8 C9 C8 117.7(2) . .
O5 C10 O6 120.6(2) . .
O5 C10 C7 120.5(2) . .
O6 C10 C7 118.8(2) . .
C13 N1 H1A 120.0 . .
C13 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
C11 N2 C15 120.0(4) . .
C11 N2 H2B 120.0 . .
C15 N2 H2B 119.9 . .
N2 C11 C12 121.2(4) . .
N2 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C11 C12 C13 119.7(4) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
N1 C13 C12 120.8(4) . .
N1 C13 C14 121.3(4) . .
C12 C13 C14 117.9(4) . .
C15 C14 C13 118.5(4) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
N2 C15 C14 122.6(4) . .
N2 C15 H15 118.7 . .
C14 C15 H15 118.7 . .
H14A O14 H14B 111.6 . .
H15A O15 H15B 118.9 . .
H16A O16 H16B 122.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O10 2.366(2) .
Tb1 O13 2.391(2) .
Tb1 O11 2.390(2) .
Tb1 O9 2.397(2) .
Tb1 O1 2.4332(19) .
Tb1 O6 2.4343(19) .
Tb1 O12 2.470(2) .
Tb1 O5 2.5317(19) .
Tb1 O2 2.5532(19) .
Tb1 H9B 2.5577 .
O1 C5 1.260(3) .
O2 C5 1.258(3) .
O3 C1 1.238(4) .
O4 C1 1.238(4) .
O5 C10 1.253(3) .
O6 C10 1.264(3) .
O7 C9 1.251(3) .
O8 C9 1.254(3) .
O9 H9A 0.8200 .
O9 H9B 0.9628 .
O10 H10A 0.8200 .
O10 H10B 0.6679 .
O11 H11A 0.8200 .
O11 H11B 0.8006 .
O12 H12A 0.8199 .
O12 H12B 0.8227 .
O13 H13A 0.8199 .
O13 H13B 0.8543 .
C1 C2 1.514(4) .
C2 C4 1.391(4) 3_667
C2 C3 1.399(4) .
C3 C4 1.386(4) .
C3 C5 1.504(4) .
C4 C2 1.391(4) 3_667
C4 H4 0.9300 .
C6 C8 1.389(4) 3_566
C6 C7 1.391(4) .
C6 H6 0.9300 .
C7 C8 1.396(4) .
C7 C10 1.503(4) .
C8 C6 1.389(4) 3_566
C8 C9 1.515(4) .
N1 C13 1.331(5) .
N1 H1A 0.8600 .
N1 H1B 0.8600 .
N2 C11 1.326(6) .
N2 C15 1.333(6) .
N2 H2B 0.8600 .
C11 C12 1.360(6) .
C11 H11 0.9300 .
C12 C13 1.388(6) .
C12 H12 0.9300 .
C13 C14 1.406(5) .
C14 C15 1.345(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
O14 H14A 0.8777 .
O14 H14B 0.7303 .
O15 H15A 0.8633 .
O15 H15B 0.8547 .
O16 H16A 0.8553 .
O16 H16B 0.8867 .
