#------------------------------------------------------------------------------
#$Date: 2019-11-23 22:05:16 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235268 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/62/7236208.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_7236208
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            'C49 H0 La2 N11 O17'
_chemical_formula_weight         1292.42
_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/cc1k8vd2
_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                 95.256(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.118(3)
_cell_length_b                   15.2133(17)
_cell_length_c                   13.1789(14)
_cell_measurement_reflns_used    3115
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.58
_cell_measurement_theta_min      2.19
_cell_volume                     6412.4(12)
_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_detector_area_resol_mean 5.0cm
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23110
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  0.7892
_exptl_absorpt_correction_T_min  0.7603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.739
_refine_diff_density_min         -1.781
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7987
_refine_ls_number_restraints     268
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1056P)²+28.5604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1886
_reflns_number_gt                5380
_reflns_number_total             7987
_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               7236208
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
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.811878(10) 0.79352(2) 0.52861(3) 0.02358(13) Uani 1 1 d . . .
O1 O 0.86373(15) 0.6732(3) 0.4972(4) 0.0459(13) Uani 1 1 d D . .
O2 O 0.88440(17) 0.8072(3) 0.4583(5) 0.0578(17) Uani 1 1 d D . .
O3 O 1.23031(14) 0.3401(3) 0.4466(3) 0.0317(10) Uani 1 1 d . . .
O4 O 1.28446(14) 0.4208(3) 0.4172(4) 0.0415(12) Uani 1 1 d . . .
O5 O 1.20612(15) 0.7299(3) 0.1445(3) 0.0341(11) Uani 1 1 d . . .
O6 O 1.26574(14) 0.6548(4) 0.1585(4) 0.0434(13) Uani 1 1 d . . .
O7 O 0.8476(2) 0.9284(5) 0.6053(6) 0.074(2) Uani 1 1 d . . .
O8 O 0.8449(3) 0.7454(6) 0.7008(5) 0.084(2) Uani 1 1 d . . .
C1 C 0.92969(8) 0.6861(2) 0.4320(3) 0.0338(15) Uani 1 1 d G . .
C2 C 0.93408(7) 0.5952(2) 0.4310(3) 0.0345(15) Uani 1 1 d G . .
C3 C 0.97103(7) 0.55774(17) 0.4044(3) 0.0355(15) Uani 1 1 d G . .
C4 C 1.00360(6) 0.61115(14) 0.37893(16) 0.0314(14) Uani 1 1 d G . .
C5 C 0.99922(8) 0.70204(15) 0.3800(3) 0.0395(16) Uani 1 1 d G . .
C6 C 0.96227(9) 0.73951(18) 0.4065(3) 0.0435(17) Uani 1 1 d G . .
C7 C 1.04197(6) 0.57402(14) 0.35333(16) 0.0324(14) Uani 1 1 d G . .
C8 C 1.08243(7) 0.60948(18) 0.3453(3) 0.0334(15) Uani 1 1 d G . .
N1 N 1.10951(7) 0.5392(2) 0.3247(3) 0.0343(13) Uani 1 1 d G . .
N2 N 1.08578(8) 0.46033(18) 0.3199(3) 0.0384(14) Uani 1 1 d G . .
N3 N 1.04403(8) 0.48184(15) 0.3376(3) 0.0427(15) Uani 1 1 d G . .
C9 C 1.15005(8) 0.5387(3) 0.3144(3) 0.0297(13) Uani 1 1 d G . .
C10 C 1.17532(11) 0.4750(2) 0.3642(3) 0.0305(14) Uani 1 1 d G . .
C11 C 1.21804(11) 0.4742(2) 0.3543(3) 0.0289(13) Uani 1 1 d G . .
C12 C 1.23549(8) 0.5372(3) 0.2946(3) 0.0290(13) Uani 1 1 d G . .
C13 C 1.21022(11) 0.6009(2) 0.2448(3) 0.0272(13) Uani 1 1 d G . .
C14 C 1.16750(10) 0.6017(2) 0.2547(3) 0.0299(14) Uani 1 1 d G . .
C15 C 0.8905(2) 0.7254(5) 0.4645(5) 0.0337(15) Uani 1 1 d . . .
C16 C 1.2460(2) 0.4072(4) 0.4082(5) 0.0312(14) Uani 1 1 d . . .
C17 C 1.2291(2) 0.6672(4) 0.1772(5) 0.0304(14) Uani 1 1 d . . .
O9 O 0.1280(6) 0.2166(9) 0.8912(12) 0.094(6) Uani 0.50 1 d PU . .
N6 N 0.1895(6) 0.1498(9) 0.9285(14) 0.079(5) Uani 0.50 1 d PU . .
C24 C 0.1600(9) 0.1899(12) 0.8672(16) 0.076(5) Uani 0.50 1 d PU . .
C25 C 0.1816(8) 0.1346(14) 1.0320(16) 0.082(6) Uani 0.50 1 d PU . .
C26 C 0.2304(9) 0.1179(17) 0.891(2) 0.113(9) Uani 0.50 1 d PU . .
N4 N 0.8961(10) 0.9922(16) 0.7245(19) 0.159(7) Uani 0.50 1 d PDU A 1
C18 C 0.8802(12) 0.963(3) 0.627(3) 0.149(8) Uani 0.50 1 d PDU A 1
C19 C 0.8690(12) 0.999(3) 0.802(3) 0.178(10) Uani 0.50 1 d PDU A 1
C20 C 0.9331(11) 1.045(3) 0.735(3) 0.188(10) Uani 0.50 1 d PDU A 1
N4' N 0.8892(11) 1.0203(18) 0.699(2) 0.158(7) Uani 0.50 1 d PDU A 2
C18' C 0.8529(12) 0.972(3) 0.670(3) 0.153(8) Uani 0.50 1 d PU A 2
C19' C 0.8992(15) 1.048(3) 0.803(3) 0.187(10) Uani 0.50 1 d PDU A 2
C20' C 0.9216(12) 1.011(3) 0.636(3) 0.180(10) Uani 0.50 1 d PDU A 2
N5 N 0.8688(13) 0.672(2) 0.842(3) 0.161(9) Uani 0.50 1 d PDU A 3
C21 C 0.8644(13) 0.721(2) 0.7560(18) 0.150(9) Uani 0.50 1 d PDU A 3
C22 C 0.8489(19) 0.5984(18) 0.890(3) 0.189(12) Uani 0.50 1 d PDU A 3
C23 C 0.9118(14) 0.677(3) 0.893(2) 0.180(11) Uani 0.50 1 d PDU A 3
N5' N 0.8485(11) 0.6765(17) 0.854(3) 0.168(9) Uani 0.50 1 d PDU A 4
C21' C 0.8262(12) 0.702(2) 0.767(2) 0.165(10) Uani 0.50 1 d PDU A 4
C22' C 0.8375(16) 0.622(2) 0.919(2) 0.182(12) Uani 0.50 1 d PDU A 4
C23' C 0.8932(10) 0.706(3) 0.851(3) 0.170(11) Uani 0.50 1 d PDU A 4
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'
La La -0.2871 2.4523 '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'
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
O3 La1 O6 78.56(16) 5_766 8_466
O3 La1 O5 73.68(16) 5_766 2_755
O6 La1 O5 130.35(16) 8_466 2_755
O3 La1 O7 148.1(2) 5_766 .
O6 La1 O7 75.20(19) 8_466 .
O5 La1 O7 137.9(2) 2_755 .
O3 La1 O8 80.4(2) 5_766 .
O6 La1 O8 72.6(2) 8_466 .
O5 La1 O8 138.8(2) 2_755 .
O7 La1 O8 74.7(3) . .
O3 La1 O1 78.73(16) 5_766 .
O6 La1 O1 141.37(18) 8_466 .
O5 La1 O1 70.81(17) 2_755 .
O7 La1 O1 111.9(2) . .
O8 La1 O1 73.1(2) . .
O3 La1 O4 122.45(14) 5_766 3_455
O6 La1 O4 87.71(18) 8_466 3_455
O5 La1 O4 74.24(16) 2_755 3_455
O7 La1 O4 74.4(2) . 3_455
O8 La1 O4 146.7(2) . 3_455
O1 La1 O4 130.91(17) . 3_455
O3 La1 O2 129.21(15) 5_766 .
O6 La1 O2 146.15(18) 8_466 .
O5 La1 O2 81.07(19) 2_755 .
O7 La1 O2 71.8(2) . .
O8 La1 O2 91.6(2) . .
O1 La1 O2 51.27(16) . .
O4 La1 O2 90.41(17) 3_455 .
O3 La1 O3 76.02(14) 5_766 3_455
O6 La1 O3 66.14(15) 8_466 3_455
O5 La1 O3 67.65(14) 2_755 3_455
O7 La1 O3 108.69(19) . 3_455
O8 La1 O3 135.5(2) . 3_455
O1 La1 O3 135.86(17) . 3_455
O4 La1 O3 47.79(13) 3_455 3_455
O2 La1 O3 132.33(18) . 3_455
O3 La1 C15 104.12(17) 5_766 .
O6 La1 C15 153.35(18) 8_466 .
O5 La1 C15 74.48(17) 2_755 .
O7 La1 C15 91.8(2) . .
O8 La1 C15 81.6(2) . .
O1 La1 C15 25.74(18) . .
O4 La1 C15 111.47(18) 3_455 .
O2 La1 C15 25.53(17) . .
O3 La1 C15 140.50(17) 3_455 .
O3 La1 C16 99.88(16) 5_766 3_455
O6 La1 C16 75.63(18) 8_466 3_455
O5 La1 C16 69.77(17) 2_755 3_455
O7 La1 C16 90.9(2) . 3_455
O8 La1 C16 147.5(2) . 3_455
O1 La1 C16 139.17(18) . 3_455
O4 La1 C16 23.43(16) 3_455 3_455
O2 La1 C16 111.70(19) . 3_455
O3 La1 C16 24.38(15) 3_455 3_455
C15 La1 C16 128.63(19) . 3_455
O3 La1 La1 40.95(10) 5_766 7_666
O6 La1 La1 67.00(11) 8_466 7_666
O5 La1 La1 64.97(11) 2_755 7_666
O7 La1 La1 135.99(16) . 7_666
O8 La1 La1 112.6(2) . 7_666
O1 La1 La1 111.66(13) . 7_666
O4 La1 La1 82.18(10) 3_455 7_666
O2 La1 La1 146.00(15) . 7_666
O3 La1 La1 35.06(9) 3_455 7_666
C15 La1 La1 131.73(14) . 7_666
C16 La1 La1 59.10(12) 3_455 7_666
C15 O1 La1 94.6(4) . .
C15 O2 La1 92.2(4) . .
C16 O3 La1 163.1(4) . 5_766
C16 O3 La1 88.0(4) . 3_545
La1 O3 La1 103.99(14) 5_766 3_545
C16 O4 La1 102.5(4) . 3_545
C17 O5 La1 133.4(4) . 2_755
C17 O6 La1 136.5(4) . 8_565
C18' O7 C18 57(2) . .
C18' O7 La1 148(2) . .
C18 O7 La1 145.3(19) . .
C21 O8 C21' 67(3) . .
C21 O8 La1 163(2) . .
C21' O8 La1 125.2(16) . .
C2 C1 C6 120.0 . .
C2 C1 C15 119.4(3) . .
C6 C1 C15 120.6(3) . .
C1 C2 C3 120.0 . .
C4 C3 C2 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 C7 120.8 . .
C5 C4 C7 119.2 . .
C4 C5 C6 120.0 . .
C5 C6 C1 120.0 . .
C8 C7 N3 108.0 . .
C8 C7 C4 133.2 . .
N3 C7 C4 118.6 . .
N1 C8 C7 108.0 . .
C9 N1 C8 130.6(3) . .
C9 N1 N2 121.4(3) . .
C8 N1 N2 108.0 . .
N3 N2 N1 108.0 . .
N2 N3 C7 108.0 . .
N1 C9 C10 119.6(3) . .
N1 C9 C14 120.4(3) . .
C10 C9 C14 120.0 . .
C11 C10 C9 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 C16 121.1(3) . .
C12 C11 C16 118.9(3) . .
C11 C12 C13 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 C17 120.2(3) . .
C12 C13 C17 119.8(3) . .
C13 C14 C9 120.0 . .
O2 C15 O1 121.9(6) . .
O2 C15 C1 120.6(6) . .
O1 C15 C1 117.5(6) . .
O2 C15 La1 62.3(4) . .
O1 C15 La1 59.7(3) . .
C1 C15 La1 177.1(4) . .
O4 C16 O3 121.6(6) . .
O4 C16 C11 118.6(5) . .
O3 C16 C11 119.7(5) . .
O4 C16 La1 54.1(3) . 3_545
O3 C16 La1 67.6(3) . 3_545
C11 C16 La1 171.3(4) . 3_545
O6 C17 O5 125.8(6) . .
O6 C17 C13 117.2(5) . .
O5 C17 C13 117.1(5) . .
C24 N6 C25 118(2) . .
C24 N6 C26 122(2) . .
C25 N6 C26 119(2) . .
O9 C24 N6 126(2) . .
C19 N4 C18 119(3) . .
C19 N4 C20 117(2) . .
C18 N4 C20 120(3) . .
O7 C18 N4 127(4) . .
C20' N4' C18' 115(3) . .
C20' N4' C19' 119(4) . .
C18' N4' C19' 121(4) . .
O7 C18' N4' 127(4) . .
C21 N5 C22 140(4) . .
C21 N5 C23 112(3) . .
C22 N5 C23 106(4) . .
O8 C21 N5 147(5) . .
C22' N5' C21' 127(2) . .
C22' N5' C23' 123(2) . .
C21' N5' C23' 108.7(17) . .
O8 C21' N5' 119(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O3 2.482(4) 5_766
La1 O6 2.491(5) 8_466
La1 O5 2.497(4) 2_755
La1 O7 2.517(6) .
La1 O8 2.524(7) .
La1 O1 2.534(5) .
La1 O4 2.538(5) 3_455
La1 O2 2.593(5) .
La1 O3 2.831(4) 3_455
La1 C15 2.927(6) .
La1 C16 3.060(6) 3_455
La1 La1 4.1920(7) 7_666
O1 C15 1.275(8) .
O2 C15 1.262(8) .
O3 C16 1.264(8) .
O3 La1 2.482(4) 5_766
O3 La1 2.831(4) 3_545
O4 C16 1.246(8) .
O4 La1 2.538(5) 3_545
O5 C17 1.257(8) .
O5 La1 2.497(4) 2_755
O6 C17 1.240(8) .
O6 La1 2.491(5) 8_565
O7 C18' 1.08(3) .
O7 C18 1.19(3) .
O8 C21 0.99(2) .
O8 C21' 1.29(4) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 C15 1.490(7) .
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C4 C7 1.4240 .
C5 C6 1.3900 .
C7 C8 1.4200 .
C7 N3 1.4200 .
C8 N1 1.4200 .
N1 C9 1.322(3) .
N1 N2 1.4200 .
N2 N3 1.4200 .
C9 C10 1.3900 .
C9 C14 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C11 C16 1.496(7) .
C12 C13 1.3900 .
C13 C14 1.3900 .
C13 C17 1.508(7) .
C16 La1 3.060(6) 3_545
O9 C24 1.18(3) .
N6 C24 1.34(3) .
N6 C25 1.43(3) .
N6 C26 1.52(3) .
N4 C19 1.408(18) .
N4 C18 1.405(19) .
N4 C20 1.432(18) .
N4' C20' 1.404(19) .
N4' C18' 1.40(4) .
N4' C19' 1.433(19) .
N5 C21 1.35(4) .
N5 C22 1.461(19) .
N5 C23 1.48(6) .
N5' C22' 1.266(18) .
N5' C21' 1.35(3) .
N5' C23' 1.507(19) .
