#------------------------------------------------------------------------------
#$Date: 2019-11-23 22:05:16 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235268 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/62/7236209.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_7236209
loop_
_publ_author_name
'Wang, Di'
'Sun, Libo'
'Hao, Chuanqing'
'Yan, Yan'
'Liang, Zhiqiang'
_publ_section_title
;
 Lanthanide metal--organic frameworks based on a 1,2,3-triazole-containing
 tricarboxylic acid ligand for luminescence sensing of metal ions and
 nitroaromatic compounds
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              57828
_journal_paper_doi               10.1039/C6RA06303A
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C23 H0 N5 O8 Tb'
_chemical_formula_weight         633.20
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1k8vf3
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-24 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.4660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.6491(17)
_cell_length_b                   14.9143(9)
_cell_length_c                   13.2656(7)
_cell_measurement_reflns_used    2687
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.87
_cell_measurement_theta_min      2.37
_cell_volume                     6221.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22674
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    2.317
_exptl_absorpt_correction_T_max  0.6805
_exptl_absorpt_correction_T_min  0.6296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.327
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         7738
_refine_ls_number_restraints     214
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.182
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1198P)²+51.0027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2234
_reflns_number_gt                5247
_reflns_number_total             7738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra06303a2.cif
_cod_data_source_block           y
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7236209
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.189481(6) 0.205447(15) 0.469361(17) 0.02663(6) Uani 1 1 d D
O1 O 0.12167(14) 0.1883(3) 0.5448(4) 0.0627(14) Uani 1 1 d .
O2 O 0.13583(14) 0.3171(3) 0.4858(4) 0.0695(14) Uani 1 1 d .
O3 O -0.20445(11) 0.2761(2) 0.8712(3) 0.0410(10) Uani 1 1 d .
O4 O 0.1539(3) 0.0731(5) 0.3986(7) 0.1608(6) Uani 1 1 d DU
O5 O 0.1578(4) 0.2449(8) 0.3041(6) 0.1823(6) Uani 1 1 d DU
O6 O -0.26518(11) 0.3549(3) 0.8569(3) 0.0416(10) Uani 1 1 d .
O7 O -0.22948(11) 0.6672(2) 0.5602(3) 0.0384(9) Uani 1 1 d .
O8 O -0.28492(11) 0.5854(3) 0.5830(3) 0.0432(11) Uani 1 1 d .
C1 C -0.14989(4) 0.45872(9) 0.68881(9) 0.0355(12) Uani 1 1 d GU
C2 C -0.17525(4) 0.52474(9) 0.63894(11) 0.0344(12) Uani 1 1 d GU
C3 C -0.21824(4) 0.52940(10) 0.65123(12) 0.0319(12) Uani 1 1 d GU
C4 C -0.23586(4) 0.46803(11) 0.71339(12) 0.0356(13) Uani 1 1 d GU
C5 C -0.21049(4) 0.40201(11) 0.76326(11) 0.0345(12) Uani 1 1 d GU
C6 C -0.16751(4) 0.39735(10) 0.75097(10) 0.0404(14) Uani 1 1 d GU
C7 C -0.00261(4) 0.38153(12) 0.61882(13) 0.0459(15) Uani 1 1 d GU
C8 C 0.00246(4) 0.28895(12) 0.62054(15) 0.0551(19) Uani 1 1 d GU
C9 C 0.03979(5) 0.25103(14) 0.59405(17) 0.0555(19) Uani 1 1 d GU
C10 C 0.07204(4) 0.30570(15) 0.56584(17) 0.0432(15) Uani 1 1 d GU
C11 C 0.06695(4) 0.39828(15) 0.56413(16) 0.0507(17) Uani 1 1 d GU
C12 C 0.02964(4) 0.43619(13) 0.59061(14) 0.0522(18) Uani 1 1 d GU
N1 N -0.10534(4) 0.45642(9) 0.67705(9) 0.0416(12) Uani 1 1 d GU
N2 N -0.08259(4) 0.53331(9) 0.68134(11) 0.0599(16) Uani 1 1 d GU
N3 N -0.04451(4) 0.51186(10) 0.66253(12) 0.0615(17) Uani 1 1 d GU
C13 C -0.04206(4) 0.42264(10) 0.64489(11) 0.0459(16) Uani 1 1 d GU
C14 C -0.08156(4) 0.38390(9) 0.65767(10) 0.0446(15) Uani 1 1 d GU
C15 C -0.24561(4) 0.60020(12) 0.59490(14) 0.0335(12) Uani 1 1 d GU
C16 C -0.22801(4) 0.33958(13) 0.83716(14) 0.0351(12) Uani 1 1 d GU
C17 C 0.11212(5) 0.26660(17) 0.5309(2) 0.0469(16) Uani 1 1 d GU
N4 N 0.15329(9) -0.0601(2) 0.3128(3) 0.1672(4) Uani 1 1 d GDU
C18 C 0.17127(8) -0.0016(2) 0.3792(3) 0.1645(5) Uani 1 1 d GDU
C19 C 0.16569(10) -0.1603(2) 0.3373(4) 0.1684(6) Uani 1 1 d GDU
C20 C 0.12346(9) -0.0281(3) 0.2197(3) 0.1684(6) Uani 1 1 d GDU
N5 N 0.13633(8) 0.3366(3) 0.1346(2) 0.1870(4) Uani 1 1 d GDU
C21 C 0.14504(7) 0.2780(3) 0.2183(2) 0.1850(5) Uani 1 1 d GDU
C22 C 0.17065(8) 0.3735(3) 0.1025(2) 0.1879(6) Uani 1 1 d GDU
C23 C 0.09380(8) 0.3392(3) 0.10573(19) 0.1878(6) Uani 1 1 d GDU
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_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6RA06303A 2016
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
O7 Tb1 O6 79.92(13) 5_566 8
O7 Tb1 O3 74.34(13) 5_566 2_556
O6 Tb1 O3 131.35(12) 8 2_556
O7 Tb1 O5 79.9(3) 5_566 .
O6 Tb1 O5 74.7(3) 8 .
O3 Tb1 O5 137.4(3) 2_556 .
O7 Tb1 O2 81.59(14) 5_566 .
O6 Tb1 O2 143.75(15) 8 .
O3 Tb1 O2 71.48(15) 2_556 .
O5 Tb1 O2 71.6(3) . .
O7 Tb1 O4 146.9(2) 5_566 .
O6 Tb1 O4 74.5(2) 8 .
O3 Tb1 O4 138.7(2) 2_556 .
O5 Tb1 O4 73.4(4) . .
O2 Tb1 O4 107.4(2) . .
O7 Tb1 O8 123.73(12) 5_566 3_545
O6 Tb1 O8 85.81(13) 8 3_545
O3 Tb1 O8 75.71(13) 2_556 3_545
O5 Tb1 O8 146.4(3) . 3_545
O2 Tb1 O8 130.22(15) . 3_545
O4 Tb1 O8 75.3(2) . 3_545
O7 Tb1 O1 131.28(14) 5_566 .
O6 Tb1 O1 146.13(14) 8 .
O3 Tb1 O1 77.30(14) 2_556 .
O5 Tb1 O1 95.9(3) . .
O2 Tb1 O1 51.92(15) . .
O4 Tb1 O1 71.7(3) . .
O8 Tb1 O1 85.23(14) 3_545 .
O7 Tb1 O7 75.39(13) 5_566 3_545
O6 Tb1 O7 66.25(12) 8 3_545
O3 Tb1 O7 67.64(12) 2_556 3_545
O5 Tb1 O7 136.5(3) . 3_545
O2 Tb1 O7 137.06(14) . 3_545
O4 Tb1 O7 111.7(2) . 3_545
O8 Tb1 O7 49.29(11) 3_545 3_545
O1 Tb1 O7 127.19(14) . 3_545
O7 Tb1 C17 106.85(10) 5_566 .
O6 Tb1 C17 156.32(10) 8 .
O3 Tb1 C17 71.91(10) 2_556 .
O5 Tb1 C17 84.1(3) . .
O2 Tb1 C17 26.46(13) . .
O4 Tb1 C17 89.7(2) . .
O8 Tb1 C17 107.44(11) 3_545 .
O1 Tb1 C17 25.49(12) . .
O7 Tb1 C17 137.17(10) 3_545 .
O7 Tb1 C15 99.85(11) 5_566 3_545
O6 Tb1 C15 73.72(11) 8 3_545
O3 Tb1 C15 71.03(11) 2_556 3_545
O5 Tb1 C15 147.9(3) . 3_545
O2 Tb1 C15 140.49(14) . 3_545
O4 Tb1 C15 92.8(2) . 3_545
O8 Tb1 C15 24.65(11) 3_545 3_545
O1 Tb1 C15 107.26(13) . 3_545
O7 Tb1 C15 24.70(10) 3_545 3_545
C17 Tb1 C15 125.56(11) . 3_545
C17 O1 Tb1 93.0(3) . .
C17 O2 Tb1 95.3(3) . .
C16 O3 Tb1 135.1(3) . 2_556
C18 O4 Tb1 126.7(6) . .
C21 O5 Tb1 169.9(9) . .
C16 O6 Tb1 135.5(2) . 8_456
C15 O7 Tb1 166.8(3) . 5_566
C15 O7 Tb1 85.84(18) . 3_455
Tb1 O7 Tb1 104.61(13) 5_566 3_455
C15 O8 Tb1 101.8(2) . 3_455
C2 C1 C6 120.0 . .
C2 C1 N1 119.1 . .
C6 C1 N1 120.9 . .
C1 C2 C3 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 C15 120.5 . .
C2 C3 C15 119.4 . .
C3 C4 C5 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 C16 118.9 . .
C4 C5 C16 120.9 . .
C5 C6 C1 120.0 . .
C8 C7 C12 120.0 . .
C8 C7 C13 120.7 . .
C12 C7 C13 119.2 . .
C9 C8 C7 120.0 . .
C8 C9 C10 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 C17 118.5 . .
C9 C10 C17 121.5 . .
C12 C11 C10 120.0 . .
C11 C12 C7 120.0 . .
N2 N1 C14 112.3 . .
N2 N1 C1 120.0 . .
C14 N1 C1 127.7 . .
N3 N2 N1 106.5 . .
N2 N3 C13 110.3 . .
N3 C13 C14 108.3 . .
N3 C13 C7 121.2 . .
C14 C13 C7 130.5 . .
N1 C14 C13 102.4 . .
O7 C15 O8 122.7(3) . .
O7 C15 C3 120.84(17) . .
O8 C15 C3 116.37(19) . .
O7 C15 Tb1 69.46(17) . 3_455
O8 C15 Tb1 53.50(18) . 3_455
C3 C15 Tb1 167.69(6) . 3_455
O3 C16 O6 126.5(3) . .
O3 C16 C5 116.95(18) . .
O6 C16 C5 116.52(19) . .
O1 C17 O2 119.7(3) . .
O1 C17 C10 121.7(2) . .
O2 C17 C10 118.6(2) . .
O1 C17 Tb1 61.5(2) . .
O2 C17 Tb1 58.2(2) . .
C10 C17 Tb1 175.99(7) . .
C18 N4 C20 120.5 . .
C18 N4 C19 114.3 . .
C20 N4 C19 125.2 . .
O4 C18 N4 123.0(4) . .
C22 N5 C23 135.9 . .
C22 N5 C21 114.4 . .
C23 N5 C21 109.8 . .
O5 C21 N5 164.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O7 2.340(4) 5_566
Tb1 O6 2.362(4) 8
Tb1 O3 2.363(4) 2_556
Tb1 O5 2.379(8) .
Tb1 O2 2.406(5) .
Tb1 O4 2.410(7) .
Tb1 O8 2.421(4) 3_545
Tb1 O1 2.481(5) .
Tb1 O7 2.767(4) 3_545
Tb1 C17 2.8185(12) .
Tb1 C15 2.947(3) 3_545
O1 C17 1.214(5) .
O2 C17 1.261(5) .
O3 C16 1.257(4) .
O3 Tb1 2.363(4) 2_556
O4 C18 1.281(7) .
O5 C21 1.265(9) .
O6 C16 1.254(4) .
O6 Tb1 2.362(4) 8_456
O7 C15 1.235(4) .
O7 Tb1 2.340(4) 5_566
O7 Tb1 2.767(4) 3_455
O8 C15 1.256(4) .
O8 Tb1 2.421(4) 3_455
C1 C2 1.3900 .
C1 C6 1.3901 .
C1 N1 1.4361 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C3 C15 1.5094 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C5 C16 1.5027 .
C7 C8 1.3900 .
C7 C12 1.3900 .
C7 C13 1.4669 .
C8 C9 1.3900 .
C9 C10 1.3901 .
C10 C11 1.3899 .
C10 C17 1.5154 .
C11 C12 1.3897 .
N1 N2 1.3520 .
N1 C14 1.3586 .
N2 N3 1.2979 .
N3 C13 1.3548 .
C13 C14 1.4047 .
C15 Tb1 2.9473(13) 3_455
N4 C18 1.3222 .
N4 C20 1.5426 .
N4 C19 1.5699 .
N5 C22 1.3297 .
N5 C23 1.3578 .
N5 C21 1.4152 .
