#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:00:42 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229239 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/87/1548773.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_1548773
loop_
_publ_author_name
'Zhang, Xiaolei'
'Zhan, Zhiying'
'Liang, Xiaoyu'
'Chen, Chen'
'Liu, Xiaoli'
'Jia, YueJiao'
'Hu, Ming'
_publ_section_title
;
 Lanthanide-MOFs constructed from mixed dicarboxylate ligands as selective
 multi-responsive luminescent sensors.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3272
_journal_page_last               3282
_journal_paper_doi               10.1039/c7dt02966g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C19 H17 Eu N O9'
_chemical_formula_weight         555.30
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-22 deposited with the CCDC.
2018-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                112.195(12)
_cell_angle_beta                 92.182(10)
_cell_angle_gamma                98.036(11)
_cell_formula_units_Z            2
_cell_length_a                   6.0198(7)
_cell_length_b                   13.6689(17)
_cell_length_c                   13.6699(17)
_cell_measurement_reflns_used    1038
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7010
_cell_measurement_theta_min      7.7940
_cell_volume                     1026.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_sigmaI/netI    0.1274
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6044
_diffrn_reflns_theta_full        67.22
_diffrn_reflns_theta_max         67.22
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    22.341
_exptl_absorpt_correction_T_max  0.3038
_exptl_absorpt_correction_T_min  0.2680
_exptl_absorpt_process_details   sdasd
_exptl_crystal_colour            'pale yellow '
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.066
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3688
_refine_ls_number_restraints     968
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0789P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1851
_reflns_number_gt                2803
_reflns_number_total             3688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02966g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1548771--1548775.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1548773
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Eu1 Eu 0.55255(10) 0.93342(5) 0.83593(5) 0.0318(2) Uani 1 1 d U . .
O1 O 0.6101(13) 0.7481(6) 0.8034(7) 0.0514(18) Uani 1 1 d U . .
O2 O 0.8461(12) 0.8815(5) 0.9245(6) 0.0393(15) Uani 1 1 d U . .
O3 O 1.3475(11) 0.9097(5) 0.9754(6) 0.0370(15) Uani 1 1 d U . .
O4 O 1.1749(12) 0.8980(6) 1.1086(6) 0.0436(16) Uani 1 1 d U . .
O5 O 0.5760(12) 0.9837(6) 0.6813(6) 0.0457(17) Uani 1 1 d U . .
O6 O 0.8295(12) 0.8899(6) 0.7014(6) 0.0428(16) Uani 1 1 d U . .
O7 O 0.2217(13) 0.8159(6) 0.7225(6) 0.0496(18) Uani 1 1 d DU . .
H7A H 0.1053 0.8411 0.7244 0.074 Uiso 1 1 d R . .
O8 O 0.2789(13) 1.0478(6) 0.8544(6) 0.0490(19) Uani 1 1 d U . .
H8C H 0.2060 1.0495 0.9069 0.073 Uiso 1 1 d R . .
H8D H 0.1886 1.0236 0.7981 0.073 Uiso 1 1 d R . .
C1 C 0.7848(18) 0.7832(8) 0.8715(9) 0.0392(19) Uani 1 1 d U . .
C2 C 0.9223(19) 0.7044(8) 0.8853(9) 0.042(2) Uani 1 1 d U A .
C3 C 1.1292(18) 0.7420(9) 0.9511(9) 0.042(2) Uani 1 1 d U . .
C4 C 1.250(2) 0.6689(9) 0.9632(10) 0.047(2) Uani 1 1 d U A .
H4 H 1.3819 0.6937 1.0089 0.056 Uiso 1 1 calc R . .
C5 C 1.184(2) 0.5599(10) 0.9102(11) 0.057(2) Uani 1 1 d U . .
C7 C 0.853(2) 0.5954(9) 0.8338(10) 0.053(2) Uani 1 1 d U . .
H7 H 0.7167 0.5703 0.7910 0.063 Uiso 1 1 calc R A .
C15 C 0.7546(16) 0.9484(8) 0.6569(8) 0.0342(19) Uani 1 1 d U . .
C16 C 0.8823(17) 0.9741(9) 0.5743(8) 0.037(2) Uani 1 1 d U . .
C17 C 1.0751(18) 0.9323(9) 0.5422(9) 0.044(2) Uani 1 1 d U . .
H17 H 1.1263 0.8869 0.5711 0.053 Uiso 1 1 calc R . .
C18 C 1.1930(18) 0.9570(9) 0.4676(9) 0.044(2) Uani 1 1 d U . .
H18 H 1.3217 0.9277 0.4456 0.053 Uiso 1 1 calc R . .
C19 C 1.2154(16) 0.8572(8) 1.0154(8) 0.0337(18) Uani 1 1 d U . .
C6 C 0.981(2) 0.5223(10) 0.8440(11) 0.059(2) Uani 1 1 d U A .
H5 H 1.2699 0.5125 0.9182 0.071 Uiso 0.332(4) 1 d PR A 1
O9 O 0.922(2) 0.4122(10) 0.7849(12) 0.065(3) Uani 0.665(8) 1 d PU A 1
C9 C 1.087(3) 0.3503(14) 0.7592(16) 0.054(3) Uani 0.665(8) 1 d PU A 1
C10 C 1.076(4) 0.2658(15) 0.7948(16) 0.059(3) Uani 0.665(8) 1 d PU A 1
H10 H 0.9546 0.2516 0.8304 0.071 Uiso 0.665(8) 1 calc PR A 1
C14 C 1.242(4) 0.3563(16) 0.6903(18) 0.061(3) Uani 0.665(8) 1 d PU A 1
H14 H 1.2420 0.4071 0.6604 0.074 Uiso 0.665(8) 1 d PR A 1
H6 H 0.9328 0.4490 0.8079 0.074 Uiso 0.665(8) 1 d PR A 2
O9' O 1.274(4) 0.483(2) 0.917(2) 0.061(3) Uani 0.335(8) 1 d PU A 2
C9' C 1.289(7) 0.394(3) 0.833(3) 0.061(4) Uani 0.335(8) 1 d PU A 2
C10' C 1.261(7) 0.298(3) 0.858(3) 0.059(4) Uani 0.335(8) 1 d PU A 2
H10' H 1.2519 0.3026 0.9271 0.071 Uiso 0.335(8) 1 calc PR A 2
C14' C 1.335(8) 0.387(3) 0.732(4) 0.064(4) Uani 0.335(8) 1 d PU A 2
H14' H 1.3271 0.4428 0.7095 0.076 Uiso 0.335(8) 1 calc PR A 2
N1 N 1.247(2) 0.2027(9) 0.7764(10) 0.067(2) Uani 1 1 d U . .
C12 C 1.374(3) 0.2107(11) 0.7058(12) 0.073(3) Uani 1 1 d U A .
H12 H 1.4625 0.1578 0.6782 0.088 Uiso 1 1 calc R . .
C13 C 1.392(3) 0.2920(11) 0.6662(12) 0.073(3) Uani 1 1 d U . .
H13 H 1.4406 0.2819 0.5998 0.087 Uiso 1 1 d R A .
C20 C 0.180(3) 0.7047(10) 0.6511(16) 0.121(5) Uani 1 1 d DU . .
H20A H 0.1088 0.7078 0.5877 0.146 Uiso 1 1 calc R . .
H20B H 0.0581 0.6750 0.6814 0.146 Uiso 1 1 calc R . .
C21 C 0.307(4) 0.6102(17) 0.605(2) 0.224(12) Uani 1 1 d DU . .
H21A H 0.2422 0.5524 0.6239 0.336 Uiso 1 1 calc R . .
H21B H 0.4628 0.6324 0.6325 0.336 Uiso 1 1 calc R . .
H21C H 0.2957 0.5865 0.5288 0.336 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 '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
O8 Eu1 O3 77.5(2) . 1_455
O8 Eu1 O2 146.8(3) . .
O3 Eu1 O2 81.1(2) 1_455 .
O8 Eu1 O7 75.7(3) . .
O3 Eu1 O7 83.2(3) 1_455 .
O2 Eu1 O7 126.6(2) . .
O8 Eu1 O5 75.3(2) . .
O3 Eu1 O5 150.7(2) 1_455 .
O2 Eu1 O5 128.1(2) . .
O7 Eu1 O5 79.6(3) . .
O8 Eu1 O4 83.9(3) . 2_777
O3 Eu1 O4 114.9(2) 1_455 2_777
O2 Eu1 O4 82.4(2) . 2_777
O7 Eu1 O4 149.2(3) . 2_777
O5 Eu1 O4 73.0(3) . 2_777
O8 Eu1 O1 144.9(3) . .
O3 Eu1 O1 81.8(3) 1_455 .
O2 Eu1 O1 53.5(2) . .
O7 Eu1 O1 73.9(3) . .
O5 Eu1 O1 115.4(3) . .
O4 Eu1 O1 130.9(3) 2_777 .
O8 Eu1 O6 127.7(2) . .
O3 Eu1 O6 154.3(2) 1_455 .
O2 Eu1 O6 77.8(2) . .
O7 Eu1 O6 97.7(3) . .
O5 Eu1 O6 52.7(2) . .
O4 Eu1 O6 76.8(2) 2_777 .
O1 Eu1 O6 73.9(3) . .
O8 Eu1 O3 73.3(2) . 2_777
O3 Eu1 O3 64.6(3) 1_455 2_777
O2 Eu1 O3 74.6(2) . 2_777
O7 Eu1 O3 139.1(2) . 2_777
O5 Eu1 O3 116.7(2) . 2_777
O4 Eu1 O3 50.3(2) 2_777 2_777
O1 Eu1 O3 121.9(2) . 2_777
O6 Eu1 O3 122.4(2) . 2_777
O8 Eu1 C19 76.0(3) . 2_777
O3 Eu1 C19 90.3(3) 1_455 2_777
O2 Eu1 C19 79.0(2) . 2_777
O7 Eu1 C19 151.7(3) . 2_777
O5 Eu1 C19 93.7(3) . 2_777
O4 Eu1 C19 24.6(2) 2_777 2_777
O1 Eu1 C19 132.5(3) . 2_777
O6 Eu1 C19 99.9(3) . 2_777
O3 Eu1 C19 25.8(2) 2_777 2_777
O8 Eu1 Eu1 72.59(18) . 2_677
O3 Eu1 Eu1 33.94(17) 1_455 2_677
O2 Eu1 Eu1 75.46(16) . 2_677
O7 Eu1 Eu1 113.61(19) . 2_677
O5 Eu1 Eu1 140.34(18) . 2_677
O4 Eu1 Eu1 80.96(16) 2_777 2_677
O1 Eu1 Eu1 104.3(2) . 2_677
O6 Eu1 Eu1 147.11(18) . 2_677
O3 Eu1 Eu1 30.63(14) 2_777 2_677
C19 Eu1 Eu1 56.40(19) 2_777 2_677
C1 O1 Eu1 91.1(6) . .
C1 O2 Eu1 93.9(6) . .
C19 O3 Eu1 154.6(7) . 1_655
C19 O3 Eu1 89.7(6) . 2_777
Eu1 O3 Eu1 115.4(3) 1_655 2_777
C19 O4 Eu1 98.7(6) . 2_777
C15 O5 Eu1 94.1(6) . .
C15 O6 Eu1 91.7(5) . .
C20 O7 Eu1 133.2(9) . .
O2 C1 O1 121.4(9) . .
O2 C1 C2 119.5(10) . .
O1 C1 C2 119.0(10) . .
C7 C2 C3 118.7(10) . .
C7 C2 C1 121.3(11) . .
C3 C2 C1 120.0(10) . .
C4 C3 C2 118.8(10) . .
C4 C3 C19 117.3(10) . .
C2 C3 C19 123.7(9) . .
C3 C4 C5 122.6(12) . .
O9' C5 C4 129.1(17) . .
O9' C5 C6 111.9(17) . .
C4 C5 C6 118.8(11) . .
C2 C7 C6 121.8(12) . .
O5 C15 O6 120.3(9) . .
O5 C15 C16 119.6(9) . .
O6 C15 C16 120.1(8) . .
C17 C16 C18 119.8(10) . 2_776
C17 C16 C15 120.9(9) . .
C18 C16 C15 119.3(9) 2_776 .
C16 C17 C18 120.8(10) . .
C17 C18 C16 119.5(10) . 2_776
O4 C19 O3 120.8(10) . .
O4 C19 C3 120.3(9) . .
O3 C19 C3 118.6(10) . .
O4 C19 Eu1 56.7(5) . 2_777
O3 C19 Eu1 64.5(6) . 2_777
C3 C19 Eu1 168.2(7) . 2_777
O9 C6 C7 122.1(13) . .
O9 C6 C5 118.6(12) . .
C7 C6 C5 119.2(12) . .
C9 O9 C6 119.3(14) . .
C14 C9 O9 124.1(17) . .
C14 C9 C10 118.4(18) . .
O9 C9 C10 116.9(18) . .
N1 C10 C9 119.9(18) . .
C13 C14 C9 121.1(18) . .
C5 O9' C9' 123(3) . .
O9' C9' C14' 127(4) . .
O9' C9' C10' 113(4) . .
C14' C9' C10' 120(4) . .
N1 C10' C9' 118(3) . .
C13 C14' C9' 116(4) . .
C12 N1 C10' 111(2) . .
C12 N1 C10 114.7(13) . .
C10' N1 C10 56.1(18) . .
N1 C12 C13 126.0(14) . .
C14 C13 C14' 31.7(19) . .
C14 C13 C12 117.5(16) . .
C14' C13 C12 116(2) . .
O7 C20 C21 139.8(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O8 2.382(7) .
Eu1 O3 2.407(7) 1_455
Eu1 O2 2.436(7) .
Eu1 O7 2.437(8) .
Eu1 O5 2.460(7) .
Eu1 O4 2.471(7) 2_777
Eu1 O1 2.478(7) .
Eu1 O6 2.490(7) .
Eu1 O3 2.638(7) 2_777
Eu1 C19 2.923(11) 2_777
Eu1 Eu1 4.2666(13) 2_677
O1 C1 1.285(13) .
O2 C1 1.253(12) .
O3 C19 1.272(11) .
O3 Eu1 2.407(7) 1_655
O3 Eu1 2.638(7) 2_777
O4 C19 1.232(12) .
O4 Eu1 2.471(7) 2_777
O5 C15 1.245(11) .
O6 C15 1.289(11) .
O7 C20 1.441(9) .
C1 C2 1.507(13) .
C2 C7 1.379(15) .
C2 C3 1.418(15) .
C3 C4 1.368(14) .
C3 C19 1.487(15) .
C4 C5 1.378(16) .
C5 O9' 1.28(2) .
C5 C6 1.400(18) .
C7 C6 1.388(16) .
C15 C16 1.509(13) .
C16 C17 1.379(13) .
C16 C18 1.390(14) 2_776
C17 C18 1.380(15) .
C18 C16 1.390(14) 2_776
C19 Eu1 2.923(11) 2_777
C6 O9 1.398(17) .
O9 C9 1.37(2) .
C9 C14 1.37(3) .
C9 C10 1.41(2) .
C10 N1 1.41(2) .
C14 C13 1.31(2) .
O9' C9' 1.34(4) .
C9' C14' 1.40(6) .
C9' C10' 1.47(5) .
C10' N1 1.35(4) .
C14' C13 1.37(4) .
N1 C12 1.280(18) .
C12 C13 1.402(19) .
C20 C21 1.534(9) .
