#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:27:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/53/7235354.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_7235354
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         'C44 H28 Eu2 N5 O18'
_chemical_formula_sum            'C44 H28 Eu2 N5 O18'
_chemical_formula_weight         1218.63
_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                101.639(7)
_cell_angle_beta                 111.064(8)
_cell_angle_gamma                98.473(6)
_cell_formula_units_Z            1
_cell_length_a                   10.4369(9)
_cell_length_b                   11.2951(7)
_cell_length_c                   12.78610(12)
_cell_measurement_reflns_used    3059
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5803
_cell_measurement_theta_min      2.8973
_cell_volume                     1337.21(18)
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8569
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    2.394
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             597
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.168
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4710
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1059P)²+4.7294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                4015
_reflns_number_total             4710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta14489e2.cif
_cod_data_source_block           EuN-BDC-2hp
_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               7235354
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
C1 C -0.3032(10) 0.2267(9) -0.3333(8) 0.054(2) Uani 1 1 d .
C2 C -0.4074(9) 0.1079(9) -0.4192(8) 0.051(2) Uani 1 1 d .
C3 C -0.3938(13) 0.0620(12) -0.5200(10) 0.084(4) Uani 1 1 d .
H3 H -0.3211 0.1033 -0.5348 0.101 Uiso 1 1 calc R
C4 C -0.5111(14) 0.0482(13) -0.3968(11) 0.092(5) Uani 1 1 d D
C5 C 0.1989(9) 0.4798(8) -0.0747(9) 0.046(2) Uani 1 1 d .
C6 C 0.3568(9) 0.4909(9) -0.0371(8) 0.049(2) Uani 1 1 d .
C7 C 0.4087(10) 0.4285(13) -0.1098(10) 0.082(4) Uani 1 1 d D
C8 C 0.4456(10) 0.5603(12) 0.0704(10) 0.075(4) Uani 1 1 d .
H8 H 0.4094 0.6018 0.1197 0.090 Uiso 1 1 calc R
C9 C 0.0092(11) 0.7462(8) 0.0002(9) 0.056(3) Uani 1 1 d .
C10 C 0.0046(13) 0.8769(9) 0.0000(9) 0.067(3) Uani 1 1 d .
C11 C -0.0401(19) 0.9103(9) -0.1013(10) 0.103(6) Uani 1 1 d .
H11 H -0.0687 0.8491 -0.1713 0.123 Uiso 1 1 calc R
C12 C 0.0448(18) 0.9691(10) 0.1046(9) 0.097(5) Uani 1 1 d D
C13 C -0.362(3) 0.610(2) -0.224(2) 0.204(7) Uani 1 1 d DU
C14 C -0.602(3) 0.534(3) -0.366(3) 0.248(8) Uani 1 1 d DU
H14A H -0.6743 0.5546 -0.4269 0.372 Uiso 1 1 calc R
H14B H -0.6351 0.5232 -0.3069 0.372 Uiso 1 1 calc R
H14C H -0.5811 0.4590 -0.3983 0.372 Uiso 1 1 calc R
C15 C -0.517(3) 0.707(3) -0.231(3) 0.250(8) Uani 1 1 d DU
H15A H -0.4426 0.7799 -0.1833 0.374 Uiso 1 1 calc R
H15B H -0.5355 0.6575 -0.1832 0.374 Uiso 1 1 calc R
H15C H -0.6014 0.7322 -0.2715 0.374 Uiso 1 1 calc R
C16 C 0.0210(14) 0.6171(15) -0.3349(18) 0.143(5) Uani 1 1 d DU
C17 C -0.0557(17) 0.6917(14) -0.4108(13) 0.140(4) Uani 1 1 d DU
C18 C -0.1753(17) 0.7302(15) -0.4068(16) 0.146(4) Uani 1 1 d DU
H18 H -0.2154 0.7058 -0.3579 0.175 Uiso 1 1 calc R
C19 C -0.235(2) 0.8050(16) -0.4756(15) 0.156(5) Uani 1 1 d DU
H19 H -0.3146 0.8308 -0.4731 0.187 Uiso 1 1 calc R
C20 C -0.174(2) 0.8407(18) -0.5484(17) 0.163(5) Uani 1 1 d DU
H20 H -0.2146 0.8906 -0.5940 0.195 Uiso 1 1 calc R
C21 C -0.0542(19) 0.8059(15) -0.5568(15) 0.154(4) Uani 1 1 d DU
H21 H -0.0140 0.8303 -0.6055 0.184 Uiso 1 1 calc R
C22 C -0.0006(15) 0.7312(15) -0.4857(14) 0.144(4) Uani 1 1 d DU
O1 O -0.1994(7) 0.2743(6) -0.3488(5) 0.0519(15) Uani 1 1 d .
O2 O -0.3251(7) 0.2755(7) -0.2461(7) 0.073(2) Uani 1 1 d .
O3 O 0.1188(6) 0.4371(7) -0.1798(6) 0.0542(16) Uani 1 1 d .
O4 O 0.1525(6) 0.5142(5) 0.0018(5) 0.0464(14) Uani 1 1 d .
O5 O -0.0342(8) 0.6673(5) -0.0975(6) 0.0619(19) Uani 1 1 d .
O6 O -0.0500(7) 0.2788(5) -0.0965(5) 0.0519(16) Uani 1 1 d .
O7 O -0.3142(9) 0.5221(10) -0.2583(8) 0.098(3) Uani 1 1 d DU
O8 O -0.0904(9) 0.5232(7) -0.3359(7) 0.077(2) Uani 1 1 d D
O9 O 0.1254(15) 0.6916(14) -0.4846(13) 0.151(4) Uani 1 1 d DU
H9 H 0.1496 0.7160 -0.5324 0.227 Uiso 1 1 calc R
N1 N -0.529(4) 0.076(3) -0.2880(18) 0.145(11) Uani 0.50 1 d PDU
N2 N 0.323(3) 0.366(3) -0.2318(12) 0.142(11) Uani 0.50 1 d PDU
N3 N 0.063(4) 0.946(3) 0.2159(18) 0.151(12) Uani 0.50 1 d PDU
N4 N -0.476(3) 0.635(2) -0.3157(19) 0.211(7) Uani 1 1 d DU
Eu1 Eu -0.10774(4) 0.44818(3) -0.17110(3) 0.03370(18) Uani 1 1 d .
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
O1 C1 O2 120.7(9) . .
O1 C1 C2 121.0(8) . .
O2 C1 C2 118.3(9) . .
O1 C1 Eu1 59.3(5) . .
O2 C1 Eu1 61.5(5) . .
C2 C1 Eu1 179.5(8) . .
C3 C2 C4 119.8(9) . .
C3 C2 C1 118.8(9) . .
C4 C2 C1 121.4(9) . .
C2 C3 C4 120.9(11) . 2_454
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 2_454 .
C2 C4 C3 119.3(11) . 2_454
C2 C4 N1 126.3(16) . .
C3 C4 N1 114.0(17) 2_454 .
O3 C5 O4 121.7(8) . .
O3 C5 C6 119.5(8) . .
O4 C5 C6 118.8(8) . .
O3 C5 Eu1 54.8(4) . .
O4 C5 Eu1 67.0(4) . .
C6 C5 Eu1 174.2(7) . .
C8 C6 C7 119.8(9) . .
C8 C6 C5 119.2(8) . .
C7 C6 C5 121.0(8) . .
C6 C7 C8 118.8(9) . 2_665
C6 C7 N2 122.9(16) . .
C8 C7 N2 117.6(16) 2_665 .
C6 C8 C7 121.4(9) . 2_665
C6 C8 H8 119.3 . .
C7 C8 H8 119.3 2_665 .
O6 C9 O5 124.8(8) 2_565 .
O6 C9 C10 118.2(8) 2_565 .
O5 C9 C10 117.0(8) . .
C11 C10 C12 118.1(9) . .
C11 C10 C9 121.3(9) . .
C12 C10 C9 120.5(9) . .
C10 C11 C12 122.8(10) . 2_575
C10 C11 H11 118.6 . .
C12 C11 H11 118.6 2_575 .
C11 C12 C10 119.1(10) 2_575 .
C11 C12 N3 114.8(17) 2_575 .
C10 C12 N3 124.9(17) . .
O7 C13 N4 114.0(19) . .
N4 C14 C15 42.4(13) . .
N4 C14 H14A 109.5 . .
C15 C14 H14A 102.2 . .
N4 C14 H14B 109.5 . .
C15 C14 H14B 73.4 . .
H14A C14 H14B 109.5 . .
N4 C14 H14C 109.5 . .
C15 C14 H14C 144.4 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N4 C15 C14 42.3(13) . .
N4 C15 H15A 109.5 . .
C14 C15 H15A 151.7 . .
N4 C15 H15B 109.5 . .
C14 C15 H15B 84.4 . .
H15A C15 H15B 109.5 . .
N4 C15 H15C 109.5 . .
C14 C15 H15C 87.6 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O8 C16 C17 104.5(11) . .
C22 C17 C18 117.2(16) . .
C22 C17 C16 118.5(15) . .
C18 C17 C16 124.2(16) . .
C19 C18 C17 120(2) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.9 . .
C18 C19 C20 119(2) . .
C18 C19 H19 120.5 . .
C20 C19 H19 120.5 . .
C19 C20 C21 124(2) . .
C19 C20 H20 118.1 . .
C21 C20 H20 118.1 . .
C22 C21 C20 114.0(19) . .
C22 C21 H21 123.0 . .
C20 C21 H21 123.0 . .
C21 C22 C17 125.7(16) . .
C21 C22 O9 119.1(15) . .
C17 C22 O9 115.2(15) . .
C1 O1 Eu1 95.1(5) . .
C1 O2 Eu1 92.4(6) . .
C5 O3 Eu1 100.5(5) . .
C5 O4 Eu1 165.2(6) . 2_565
C5 O4 Eu1 87.6(5) . .
Eu1 O4 Eu1 103.34(19) 2_565 .
C9 O5 Eu1 136.9(6) . .
C9 O6 Eu1 138.8(6) 2_565 .
C13 O7 Eu1 134.0(13) . .
C16 O8 Eu1 128.6(9) . .
C22 O9 H9 109.5 . .
C13 N4 C14 112(3) . .
C13 N4 C15 91.3(10) . .
C14 N4 C15 95(3) . .
O4 Eu1 O5 76.9(2) 2_565 .
O4 Eu1 O6 77.0(2) 2_565 .
O5 Eu1 O6 135.1(2) . .
O4 Eu1 O7 86.3(3) 2_565 .
O5 Eu1 O7 74.8(3) . .
O6 Eu1 O7 138.5(3) . .
O4 Eu1 O3 126.1(2) 2_565 .
O5 Eu1 O3 91.4(3) . .
O6 Eu1 O3 75.6(2) . .
O7 Eu1 O3 141.4(3) . .
O4 Eu1 O1 133.6(2) 2_565 .
O5 Eu1 O1 144.3(2) . .
O6 Eu1 O1 77.7(2) . .
O7 Eu1 O1 87.6(3) . .
O3 Eu1 O1 83.3(2) . .
O4 Eu1 O8 147.9(3) 2_565 .
O5 Eu1 O8 75.1(3) . .
O6 Eu1 O8 134.8(3) . .
O7 Eu1 O8 71.4(3) . .
O3 Eu1 O8 70.3(3) . .
O1 Eu1 O8 69.8(2) . .
O4 Eu1 O2 83.1(2) 2_565 .
O5 Eu1 O2 140.3(3) . .
O6 Eu1 O2 70.5(3) . .
O7 Eu1 O2 69.9(3) . .
O3 Eu1 O2 127.8(2) . .
O1 Eu1 O2 51.8(2) . .
O8 Eu1 O2 109.1(3) . .
O4 Eu1 O4 76.66(19) 2_565 .
O5 Eu1 O4 70.1(2) . .
O6 Eu1 O4 68.6(2) . .
O7 Eu1 O4 143.6(3) . .
O3 Eu1 O4 50.26(19) . .
O1 Eu1 O4 127.3(2) . .
O8 Eu1 O4 107.8(2) . .
O2 Eu1 O4 137.4(3) . .
O4 Eu1 C1 108.7(3) 2_565 .
O5 Eu1 C1 151.6(3) . .
O6 Eu1 C1 72.2(2) . .
O7 Eu1 C1 77.8(3) . .
O3 Eu1 C1 105.8(2) . .
O1 Eu1 C1 25.7(2) . .
O8 Eu1 C1 89.3(3) . .
O2 Eu1 C1 26.1(3) . .
O4 Eu1 C1 138.1(2) . .
O4 Eu1 C5 101.8(2) 2_565 .
O5 Eu1 C5 80.1(3) . .
O6 Eu1 C5 70.3(2) . .
O7 Eu1 C5 151.1(3) . .
O3 Eu1 C5 24.8(2) . .
O1 Eu1 C5 105.3(2) . .
O8 Eu1 C5 88.7(3) . .
O2 Eu1 C5 138.1(3) . .
O4 Eu1 C5 25.5(2) . .
C1 Eu1 C5 123.9(3) . .
O4 Eu1 Eu1 41.44(13) 2_565 2_565
O5 Eu1 Eu1 68.58(16) . 2_565
O6 Eu1 Eu1 67.62(14) . 2_565
O7 Eu1 Eu1 120.6(3) . 2_565
O3 Eu1 Eu1 85.07(15) . 2_565
O1 Eu1 Eu1 145.13(16) . 2_565
O8 Eu1 Eu1 135.26(19) . 2_565
O2 Eu1 Eu1 115.5(2) . 2_565
O4 Eu1 Eu1 35.22(12) . 2_565
C1 Eu1 Eu1 134.1(2) . 2_565
C5 Eu1 Eu1 60.45(19) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.236(12) .
C1 O2 1.253(11) .
C1 C2 1.519(13) .
C1 Eu1 2.843(10) .
C2 C3 1.354(15) .
C2 C4 1.339(15) .
C3 C4 1.417(15) 2_454
C3 H3 0.9300 .
C4 C3 1.417(15) 2_454
C4 N1 1.449(5) .
C5 O3 1.245(11) .
C5 O4 1.259(11) .
C5 C6 1.519(11) .
C5 Eu1 2.922(8) .
C6 C8 1.341(13) .
C6 C7 1.366(13) .
C7 C8 1.395(14) 2_665
C7 N2 1.447(5) .
C8 C7 1.395(14) 2_665
C8 H8 0.9300 .
C9 O6 1.255(11) 2_565
C9 O5 1.259(11) .
C9 C10 1.485(12) .
C10 C11 1.361(14) .
C10 C12 1.398(15) .
C11 C12 1.379(14) 2_575
C11 H11 0.9300 .
C12 C11 1.379(14) 2_575
C12 N3 1.450(5) .
C13 O7 1.246(5) .
C13 N4 1.450(5) .
C14 N4 1.450(5) .
C14 C15 2.15(4) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 N4 1.452(5) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 O8 1.448(5) .
C16 C17 1.505(5) .
C17 C22 1.392(5) .
C17 C18 1.395(5) .
C18 C19 1.391(5) .
C18 H18 0.9300 .
C19 C20 1.394(5) .
C19 H19 0.9300 .
C20 C21 1.393(5) .
C20 H20 0.9300 .
C21 C22 1.390(5) .
C21 H21 0.9300 .
C22 O9 1.447(5) .
O1 Eu1 2.453(6) .
O2 Eu1 2.500(6) .
O3 Eu1 2.427(6) .
O4 Eu1 2.345(6) 2_565
O4 Eu1 2.692(6) .
O5 Eu1 2.362(6) .
O6 C9 1.255(11) 2_565
O6 Eu1 2.365(6) .
O7 Eu1 2.400(9) .
O8 Eu1 2.477(8) .
O9 H9 0.8200 .
Eu1 O4 2.345(6) 2_565
Eu1 Eu1 3.9569(8) 2_565
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 0.500 1.000 1.000 247 41 ' '
2 0.332 0.114 0.283 8 1 ' '
3 0.668 0.886 0.717 7 1 ' '
