#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:27:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/53/7235358.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_7235358
loop_
_publ_author_name
'Kyprianidou, Eleni J.'
'Lazarides, Theodore'
'Kaziannis, Spyridon'
'Kosmidis, Constantine'
'Itskos, Grigorios'
'Manos, Manolis J.'
'Tasiopoulos, Anastasios J.'
_publ_section_title
;
 Single crystal coordinating solvent exchange as a general method for the
 enhancement of the photoluminescence properties of lanthanide MOFs
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              5258
_journal_paper_doi               10.1039/c3ta14489e
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C34 H18 Eu2 N13 O14'
_chemical_formula_sum            'C34 H18 Eu2 N13 O14'
_chemical_formula_weight         1136.53
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.464(6)
_cell_angle_beta                 109.478(6)
_cell_angle_gamma                102.788(6)
_cell_formula_units_Z            1
_cell_length_a                   10.3923(6)
_cell_length_b                   11.2942(8)
_cell_length_c                   12.3282(8)
_cell_measurement_reflns_used    3774
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2843
_cell_measurement_theta_min      3.0567
_cell_volume                     1291.34(17)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
 DIAMOND (Brandenburg, 2006)
 MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9151
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    2.471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             551
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.864
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4550
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0561
_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)+(0.1240P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                3971
_reflns_number_total             4550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta14489e2.cif
_cod_data_source_block           EuN-BDC-atzH
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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_database_code               7235358
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
Eu01 Eu 0.39329(3) 0.45384(3) 0.82555(3) 0.02810(19) Uani 1 1 d .
O1 O 0.1679(7) 0.2811(7) 0.7461(7) 0.071(3) Uani 1 1 d .
O2 O 0.3099(6) 0.2792(5) 0.6507(5) 0.0435(14) Uani 1 1 d .
O3 O 0.6202(6) 0.4346(7) 0.8159(5) 0.0550(18) Uani 1 1 d .
O4 O 0.3493(5) 0.4830(5) 1.0016(5) 0.0403(14) Uani 1 1 d .
O5 O 0.4365(7) 0.2788(5) 0.9037(5) 0.0452(15) Uani 1 1 d .
O6 O 0.4798(9) 0.6751(6) 0.8988(6) 0.066(2) Uani 1 1 d .
O7 O 0.1925(15) 0.5293(15) 0.7379(12) 0.146(4) Uani 1 1 d DU
C1 C 0.1953(9) 0.2307(8) 0.6648(8) 0.043(2) Uani 1 1 d .
C2 C 0.0959(9) 0.1100(8) 0.5800(8) 0.048(2) Uani 1 1 d .
C3 C 0.1269(12) 0.0516(12) 0.4916(11) 0.087(5) Uani 1 1 d .
H3 H 0.2129 0.0862 0.4846 0.105 Uiso 1 1 calc R
C4 C -0.0335(12) 0.0587(12) 0.5889(12) 0.088(5) Uani 1 1 d D
C5 C 0.7011(9) 0.4815(8) 0.9223(8) 0.043(2) Uani 1 1 d .
C6 C 0.8537(9) 0.4894(9) 0.9609(8) 0.045(2) Uani 1 1 d .
C7 C 0.9060(9) 0.4207(12) 0.8905(9) 0.065(3) Uani 1 1 d .
C8 C 0.9480(10) 0.5670(10) 1.0698(9) 0.063(3) Uani 1 1 d .
H8 H 0.9132 0.6119 1.1173 0.075 Uiso 1 1 calc R
C9 C 0.4807(12) 0.2519(8) 1.0006(8) 0.050(2) Uani 1 1 d .
C10 C 0.4900(14) 0.1210(8) 0.9974(8) 0.062(3) Uani 1 1 d .
C11 C 0.5277(18) 0.0822(9) 1.1028(9) 0.093(5) Uani 1 1 d .
H11 H 0.5466 0.1385 1.1732 0.111 Uiso 1 1 calc R
C12 C 0.4619(17) 0.0367(10) 0.8937(9) 0.082(4) Uani 1 1 d D
C13 C 0.4365(19) 0.492(2) 0.5605(13) 0.166(5) Uani 1 1 d DU
C14 C 0.541(2) 0.664(2) 0.5783(19) 0.204(5) Uani 1 1 d DU
C15 C 0.152(3) 0.625(2) 0.746(2) 0.204(6) Uani 1 1 d DU
C16 C 0.069(3) 0.737(3) 0.624(3) 0.232(8) Uani 1 1 d DU
H16A H -0.0098 0.7530 0.5661 0.348 Uiso 1 1 calc R
H16B H 0.1394 0.7294 0.5918 0.348 Uiso 1 1 calc R
H16C H 0.1099 0.8058 0.6933 0.348 Uiso 1 1 calc R
C17 C -0.129(2) 0.561(3) 0.633(3) 0.220(7) Uani 1 1 d DU
H17A H -0.1900 0.5803 0.5646 0.330 Uiso 1 1 calc R
H17B H -0.1513 0.5895 0.7004 0.330 Uiso 1 1 calc R
H17C H -0.1445 0.4722 0.6195 0.330 Uiso 1 1 calc R
N1 N -0.093(9) 0.149(6) 0.636(8) 0.34(4) Uani 0.50 1 d PDU
N3 N 0.442(3) 0.069(2) 0.7806(13) 0.087(6) Uani 0.50 1 d PDU
N2 N 0.825(2) 0.341(3) 0.789(2) 0.133(13) Uani 0.50 1 d P
N4 N 0.4295(14) 0.5408(11) 0.6649(11) 0.109(3) Uani 1 1 d DU
N5 N 0.5026(18) 0.6583(14) 0.6723(18) 0.171(4) Uani 1 1 d DU
N6 N 0.500(2) 0.5550(19) 0.497(2) 0.193(5) Uani 1 1 d DU
N7 N 0.661(3) 0.750(2) 0.570(2) 0.216(6) Uani 1 1 d DU
N8 N 0.018(2) 0.623(2) 0.657(2) 0.205(6) Uani 1 1 d DU
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'
Eu Eu -0.1578 3.6682 '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
O4 Eu01 O6 77.6(2) . .
O4 Eu01 O5 75.5(2) . .
O6 Eu01 O5 135.2(2) . .
O4 Eu01 N4 148.0(3) . .
O6 Eu01 N4 73.2(3) . .
O5 Eu01 N4 135.6(3) . .
O4 Eu01 O7 87.4(3) . .
O6 Eu01 O7 74.9(4) . .
O5 Eu01 O7 137.8(4) . .
N4 Eu01 O7 72.8(4) . .
O4 Eu01 O3 124.2(2) . .
O6 Eu01 O3 93.8(3) . .
O5 Eu01 O3 73.3(2) . .
N4 Eu01 O3 71.1(3) . .
O7 Eu01 O3 143.9(4) . .
O4 Eu01 O2 134.24(19) . .
O6 Eu01 O2 145.5(2) . .
O5 Eu01 O2 75.2(2) . .
N4 Eu01 O2 72.6(3) . .
O7 Eu01 O2 91.4(4) . .
O3 Eu01 O2 78.7(2) . .
O4 Eu01 O1 85.2(2) . .
O6 Eu01 O1 140.7(3) . .
O5 Eu01 O1 71.1(3) . .
N4 Eu01 O1 109.7(4) . .
O7 Eu01 O1 69.3(4) . .
O3 Eu01 O1 124.7(2) . .
O2 Eu01 O1 52.3(2) . .
O4 Eu01 O4 75.53(18) . 2_667
O6 Eu01 O4 70.0(2) . 2_667
O5 Eu01 O4 68.98(19) . 2_667
N4 Eu01 O4 105.7(3) . 2_667
O7 Eu01 O4 143.4(4) . 2_667
O3 Eu01 O4 50.45(17) . 2_667
O2 Eu01 O4 123.64(19) . 2_667
O1 Eu01 O4 138.8(3) . 2_667
O4 Eu01 C1 109.3(2) . .
O6 Eu01 C1 153.2(3) . .
O5 Eu01 C1 70.7(2) . .
N4 Eu01 C1 91.9(4) . .
O7 Eu01 C1 79.5(4) . .
O3 Eu01 C1 102.3(2) . .
O2 Eu01 C1 26.7(2) . .
O1 Eu01 C1 25.6(2) . .
O4 Eu01 C1 136.5(2) 2_667 .
O4 Eu01 C5 100.5(2) . .
O6 Eu01 C5 80.9(3) . .
O5 Eu01 C5 69.7(2) . .
N4 Eu01 C5 87.5(4) . .
O7 Eu01 C5 152.3(4) . .
O3 Eu01 C5 24.8(2) . .
O2 Eu01 C5 101.3(2) . .
O1 Eu01 C5 137.4(3) . .
O4 Eu01 C5 25.6(2) 2_667 .
C1 Eu01 C5 121.4(2) . .
O4 Eu01 Eu01 40.51(13) . 2_667
O6 Eu01 Eu01 69.14(16) . 2_667
O5 Eu01 Eu01 67.10(13) . 2_667
N4 Eu01 Eu01 133.1(3) . 2_667
O7 Eu01 Eu01 120.8(3) . 2_667
O3 Eu01 Eu01 84.60(14) . 2_667
O2 Eu01 Eu01 141.73(15) . 2_667
O1 Eu01 Eu01 117.0(2) . 2_667
O4 Eu01 Eu01 35.02(11) 2_667 2_667
C1 Eu01 Eu01 133.0(2) . 2_667
C5 Eu01 Eu01 60.21(17) . 2_667
C1 O1 Eu01 93.7(5) . .
C1 O2 Eu01 93.4(5) . .
C5 O3 Eu01 99.9(5) . .
C5 O4 Eu01 160.8(6) 2_667 .
C5 O4 Eu01 89.3(5) 2_667 2_667
Eu01 O4 Eu01 104.47(18) . 2_667
C9 O5 Eu01 139.7(5) . .
C9 O6 Eu01 134.1(6) 2_667 .
C15 O7 Eu01 141.4(17) . .
O1 C1 O2 120.7(7) . .
O1 C1 C2 121.1(8) . .
O2 C1 C2 118.2(7) . .
O1 C1 Eu01 60.7(4) . .
O2 C1 Eu01 59.9(4) . .
C2 C1 Eu01 177.4(7) . .
C3 C2 C4 118.8(8) . .
C3 C2 C1 121.6(9) . .
C4 C2 C1 119.5(8) . .
C2 C3 C4 121.8(10) . 2_556
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 2_556 .
C2 C4 C3 119.4(10) . 2_556
C2 C4 N1 115(3) . .
C3 C4 N1 118(4) 2_556 .
O3 C5 O4 120.3(8) . 2_667
O3 C5 C6 119.9(7) . .
O4 C5 C6 119.7(8) 2_667 .
O3 C5 Eu01 55.3(4) . .
O4 C5 Eu01 65.0(4) 2_667 .
C6 C5 Eu01 175.2(6) . .
C8 C6 C7 119.1(8) . .
C8 C6 C5 119.2(8) . .
C7 C6 C5 121.6(8) . .
N2 C7 C8 116.7(11) . 2_767
N2 C7 C6 123.8(11) . .
C8 C7 C6 119.4(8) 2_767 .
C6 C8 C7 121.4(8) . 2_767
C6 C8 H8 119.3 . .
C7 C8 H8 119.3 2_767 .
O5 C9 O6 126.1(8) . 2_667
O5 C9 C10 116.6(8) . .
O6 C9 C10 117.3(8) 2_667 .
C12 C10 C11 118.4(9) . .
C12 C10 C9 122.4(9) . .
C11 C10 C9 119.2(8) . .
C12 C11 C10 122.2(9) 2_657 .
C12 C11 H11 118.9 2_657 .
C10 C11 H11 118.9 . .
C10 C12 C11 119.4(9) . 2_657
C10 C12 N3 124.5(12) . .
C11 C12 N3 115.5(12) 2_657 .
N6 C13 N4 151(2) 2_666 .
N6 C13 N6 57.1(19) 2_666 .
N4 C13 N6 127(2) . .
N6 C13 N5 129(2) 2_666 .
N4 C13 N5 42.7(9) . .
N6 C13 N5 84.2(16) . .
N6 C13 C14 95(2) 2_666 .
N4 C13 C14 83.0(14) . .
N6 C13 C14 43.9(11) . .
N5 C13 C14 40.2(6) . .
N6 C14 N5 116(2) . .
N6 C14 N7 110.0(19) . .
N5 C14 N7 130(2) . .
N6 C14 C13 44.2(11) . .
N5 C14 C13 71.4(13) . .
N7 C14 C13 148.3(19) . .
O7 C15 N8 118(2) . .
N8 C16 H16A 109.5 . .
N8 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N8 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N8 C17 H17A 109.5 . .
N8 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N8 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N5 N4 C13 94.3(18) . .
N5 N4 Eu01 127.4(12) . .
C13 N4 Eu01 134.3(13) . .
N4 N5 C14 111.3(18) . .
N4 N5 C13 42.9(9) . .
C14 N5 C13 68.4(14) . .
N6 N6 C13 65.3(16) 2_666 2_666
N6 N6 C14 135(3) 2_666 .
C13 N6 C14 132(2) 2_666 .
N6 N6 C13 57.6(13) 2_666 .
C13 N6 C13 122.9(19) 2_666 .
C14 N6 C13 92(2) . .
C17 N8 C15 133(3) . .
C17 N8 C16 125(3) . .
C15 N8 C16 98.1(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu01 O4 2.356(5) .
Eu01 O6 2.381(6) .
Eu01 O5 2.388(6) .
Eu01 N4 2.437(14) .
Eu01 O7 2.408(17) .
Eu01 O3 2.456(6) .
Eu01 O2 2.456(5) .
Eu01 O1 2.477(6) .
Eu01 O4 2.667(6) 2_667
Eu01 C1 2.833(8) .
Eu01 C5 2.942(9) .
Eu01 Eu01 3.9752(7) 2_667
O1 C1 1.226(11) .
O2 C1 1.276(10) .
O3 C5 1.253(11) .
O4 C5 1.273(10) 2_667
O4 Eu01 2.667(6) 2_667
O5 C9 1.237(10) .
O6 C9 1.264(11) 2_667
O7 C15 1.245(4) .
C1 C2 1.502(11) .
C2 C3 1.357(13) .
C2 C4 1.389(14) .
C3 C4 1.392(13) 2_556
C3 H3 0.9300 .
C4 C3 1.392(13) 2_556
C4 N1 1.450(5) .
C5 O4 1.273(10) 2_667
C5 C6 1.474(12) .
C6 C8 1.387(13) .
C6 C7 1.398(12) .
C7 N2 1.31(2) .
C7 C8 1.398(13) 2_767
C8 C7 1.398(13) 2_767
C8 H8 0.9300 .
C9 O6 1.264(11) 2_667
C9 C10 1.499(12) .
C10 C12 1.377(14) .
C10 C11 1.392(14) .
C11 C12 1.377(15) 2_657
C11 H11 0.9300 .
C12 C11 1.377(15) 2_657
C12 N3 1.451(4) .
C13 N6 1.26(2) 2_666
C13 N4 1.354(5) .
C13 N6 1.357(5) .
C13 N5 1.98(3) .
C13 C14 1.94(4) .
C14 N6 1.349(5) .
C14 N5 1.350(5) .
C14 N7 1.447(5) .
C15 N8 1.449(4) .
C16 N8 1.450(4) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 N8 1.449(4) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
N4 N5 1.348(5) .
N6 N6 1.25(4) 2_666
N6 C13 1.26(2) 2_666
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.014 0.000 -0.014 365 55 ' '
