#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:27:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/53/7235366.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_7235366
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         'C19.10 H12.20 Eu N3.20 O6.70, 0.3(O)'
_chemical_formula_sum            'C19.1 H12.2 Eu N3.2 O7'
_chemical_formula_weight         550.48
_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                96.847(9)
_cell_angle_beta                 110.8560(10)
_cell_angle_gamma                103.830(9)
_cell_formula_units_Z            2
_cell_length_a                   10.39290(11)
_cell_length_b                   11.26700(12)
_cell_length_c                   12.47060(14)
_cell_measurement_reflns_used    3483
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1938
_cell_measurement_theta_min      3.2754
_cell_volume                     1291.00(9)
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8918
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    2.466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95954
_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    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.633
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4535
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0535
_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)+(0.0977P)²+1.0600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                3785
_reflns_number_total             4535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta14489e2.cif
_cod_data_source_block           EuN-BDC-py
_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_original_formula_sum        'C19.10 H12.20 Eu N3.20 O7'
_cod_database_code               7235366
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 0.88737(4) 0.45625(3) 0.32492(3) 0.04112(17) Uani 1 1 d . . .
O1 O 0.6558(8) 0.2827(7) 0.2404(7) 0.098(3) Uani 1 1 d . . .
O2 O 0.8041(8) 0.2883(6) 0.1518(5) 0.079(2) Uani 1 1 d . . .
O3 O 1.1175(6) 0.4554(6) 0.3183(5) 0.0579(14) Uani 1 1 d . . .
O4 O 1.1554(6) 0.5247(5) 0.5019(5) 0.0563(14) Uani 1 1 d . . .
O5 O 0.9349(7) 0.2817(4) 0.4001(5) 0.0636(17) Uani 1 1 d . . .
O6 O 0.9782(9) 0.6751(5) 0.4025(6) 0.080(2) Uani 1 1 d . . .
O7 O 0.683(3) 0.548(2) 0.235(2) 0.162(6) Uani 0.70 1 d PDU . .
O7A O 0.648(8) 0.503(5) 0.231(6) 0.169(8) Uani 0.30 1 d PU . .
N1 N 0.391(5) 0.127(4) 0.136(4) 0.224(15) Uani 0.50 1 d PDU . .
N2 N 1.294(2) 0.3205(17) 0.2943(13) 0.109(6) Uani 0.50 1 d PDU . .
N3 N 0.955(3) 0.087(2) 0.2888(13) 0.114(7) Uani 0.50 1 d PDU . .
N4 N 0.9194(16) 0.5610(11) 0.1623(13) 0.136(3) Uani 1 1 d DU . .
N5 N 0.569(3) 0.716(3) 0.273(2) 0.207(6) Uani 0.70 1 d PDU . .
C1 C 0.6903(11) 0.2362(10) 0.1612(9) 0.082(3) Uani 1 1 d . . .
C2 C 0.5937(13) 0.1137(12) 0.0805(11) 0.113(5) Uani 1 1 d . . .
C3 C 0.6362(17) 0.0491(15) 0.0045(14) 0.164(9) Uani 1 1 d . . .
H3 H 0.7284 0.0806 0.0064 0.197 Uiso 1 1 calc R . .
C4 C 0.4554(16) 0.0601(16) 0.0731(14) 0.163(9) Uani 1 1 d D . .
C5 C 1.2006(8) 0.4916(7) 0.4245(7) 0.0478(18) Uani 1 1 d . . .
C6 C 1.3553(8) 0.4962(7) 0.4622(6) 0.0461(17) Uani 1 1 d . . .
C7 C 1.3978(9) 0.4161(9) 0.3970(7) 0.062(2) Uani 1 1 d D . .
C8 C 1.4581(9) 0.5772(8) 0.5625(8) 0.061(2) Uani 1 1 d . . .
H8 H 1.4299 0.6308 0.6059 0.074 Uiso 1 1 calc R . .
C9 C 0.9830(12) 0.2525(7) 0.4977(9) 0.068(3) Uani 1 1 d . . .
C10 C 0.9888(12) 0.1204(7) 0.4956(8) 0.068(3) Uani 1 1 d . . .
C11 C 1.0198(16) 0.0775(8) 0.5988(9) 0.092(4) Uani 1 1 d . . .
H11 H 1.0333 0.1312 0.6673 0.110 Uiso 1 1 calc R . .
C12 C 0.9684(15) 0.0419(8) 0.3953(8) 0.081(3) Uani 1 1 d D . .
C13 C 0.8223(19) 0.5095(18) 0.0462(14) 0.190(4) Uani 1 1 d DU . .
H13 H 0.7439 0.4391 0.0292 0.228 Uiso 1 1 calc R . .
C14 C 0.841(2) 0.5620(18) -0.0450(19) 0.189(4) Uani 1 1 d DU . .
H14 H 0.7750 0.5264 -0.1223 0.227 Uiso 1 1 calc R . .
C15 C 0.957(2) 0.6670(17) -0.0216(19) 0.192(4) Uani 1 1 d DU . .
H15 H 0.9705 0.7027 -0.0818 0.230 Uiso 1 1 calc R . .
C16 C 1.053(2) 0.717(2) 0.0951(18) 0.190(4) Uani 1 1 d DU . .
H16 H 1.1310 0.7877 0.1125 0.228 Uiso 1 1 calc R . .
C17 C 1.0360(18) 0.6652(14) 0.1873(18) 0.187(4) Uani 1 1 d DU . .
H17 H 1.1024 0.7004 0.2644 0.224 Uiso 1 1 calc R . .
C18 C 0.664(4) 0.638(3) 0.290(3) 0.204(6) Uani 0.70 1 d PDU A .
C19 C 0.471(4) 0.621(3) 0.167(3) 0.205(6) Uani 0.70 1 d PDU A 1
H19A H 0.3858 0.6445 0.1304 0.308 Uiso 0.70 1 calc PR A 1
H19B H 0.4457 0.5422 0.1882 0.308 Uiso 0.70 1 calc PR A 1
H19C H 0.5178 0.6136 0.1137 0.308 Uiso 0.70 1 calc PR A 1
C20 C 0.582(4) 0.749(3) 0.167(3) 0.206(6) Uani 0.70 1 d PDU A 2
H20A H 0.5197 0.7990 0.1374 0.309 Uiso 0.70 1 calc PR A 2
H20B H 0.5543 0.6740 0.1082 0.309 Uiso 0.70 1 calc PR A 2
H20C H 0.6801 0.7962 0.1851 0.309 Uiso 0.70 1 calc PR A 2
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 Eu1 O6 77.7(2) 2_766 .
O4 Eu1 O5 75.4(2) 2_766 .
O6 Eu1 O5 133.8(2) . .
O4 Eu1 O3 124.3(2) 2_766 .
O6 Eu1 O3 90.3(3) . .
O5 Eu1 O3 75.3(2) . .
O4 Eu1 O2 134.10(19) 2_766 .
O6 Eu1 O2 146.0(2) . .
O5 Eu1 O2 75.2(2) . .
O3 Eu1 O2 80.3(2) . .
O4 Eu1 O1 85.1(2) 2_766 .
O6 Eu1 O1 140.6(3) . .
O5 Eu1 O1 72.9(3) . .
O3 Eu1 O1 128.3(2) . .
O2 Eu1 O1 52.8(2) . .
O4 Eu1 O7 88.1(6) 2_766 .
O6 Eu1 O7 72.6(5) . .
O5 Eu1 O7 141.9(5) . .
O3 Eu1 O7 139.7(5) . .
O2 Eu1 O7 93.9(6) . .
O1 Eu1 O7 71.6(5) . .
O4 Eu1 N4 146.6(3) 2_766 .
O6 Eu1 N4 72.3(3) . .
O5 Eu1 N4 137.1(3) . .
O3 Eu1 N4 70.9(3) . .
O2 Eu1 N4 73.8(3) . .
O1 Eu1 N4 109.1(4) . .
O7 Eu1 N4 69.2(6) . .
O4 Eu1 O4 75.66(19) 2_766 .
O6 Eu1 O4 68.0(2) . .
O5 Eu1 O4 69.4(2) . .
O3 Eu1 O4 49.90(17) . .
O2 Eu1 O4 124.0(2) . .
O1 Eu1 O4 140.8(3) . .
O7 Eu1 O4 139.7(5) . .
N4 Eu1 O4 105.6(4) . .
O4 Eu1 C1 109.9(3) 2_766 .
O6 Eu1 C1 154.3(3) . .
O5 Eu1 C1 71.3(3) . .
O3 Eu1 C1 103.9(3) . .
O2 Eu1 C1 26.1(3) . .
O1 Eu1 C1 26.7(3) . .
O7 Eu1 C1 82.9(6) . .
N4 Eu1 C1 91.9(4) . .
O4 Eu1 C1 137.3(3) . .
O4 Eu1 C5 100.4(2) 2_766 .
O6 Eu1 C5 79.3(3) . .
O5 Eu1 C5 69.7(2) . .
O3 Eu1 C5 24.4(2) . .
O2 Eu1 C5 101.5(2) . .
O1 Eu1 C5 139.2(3) . .
O7 Eu1 C5 148.1(5) . .
N4 Eu1 C5 88.4(3) . .
O4 Eu1 C5 25.49(19) . .
C1 Eu1 C5 121.5(3) . .
O4 Eu1 Eu1 41.09(14) 2_766 2_766
O6 Eu1 Eu1 67.72(16) . 2_766
O5 Eu1 Eu1 67.27(14) . 2_766
O3 Eu1 Eu1 83.87(13) . 2_766
O2 Eu1 Eu1 141.9(2) . 2_766
O1 Eu1 Eu1 118.4(2) . 2_766
O7 Eu1 Eu1 119.9(6) . 2_766
N4 Eu1 Eu1 132.1(3) . 2_766
O4 Eu1 Eu1 34.58(11) . 2_766
C1 Eu1 Eu1 134.2(3) . 2_766
C5 Eu1 Eu1 59.54(16) . 2_766
C1 O1 Eu1 91.1(6) . .
C1 O2 Eu1 94.3(5) . .
C5 O3 Eu1 102.0(5) . .
C5 O4 Eu1 161.5(6) . 2_766
C5 O4 Eu1 87.2(4) . .
Eu1 O4 Eu1 104.34(19) 2_766 .
C9 O5 Eu1 139.3(5) . .
C9 O6 Eu1 135.9(6) 2_766 .
O7A O7 C18 116(10) . .
O7A O7 Eu1 85(10) . .
C18 O7 Eu1 124(2) . .
O7 O7A C18 46(8) . .
C17 N4 C13 119.4(17) . .
C17 N4 Eu1 120.8(13) . .
C13 N4 Eu1 119.7(13) . .
C19 N5 C18 87(3) . .
C19 N5 C20 67.8(19) . .
C18 N5 C20 96.7(12) . .
O2 C1 O1 121.6(8) . .
O2 C1 C2 119.8(10) . .
O1 C1 C2 118.6(10) . .
O2 C1 Eu1 59.5(4) . .
O1 C1 Eu1 62.2(4) . .
C2 C1 Eu1 175.1(11) . .
C3 C2 C4 116.0(10) . .
C3 C2 C1 121.1(11) . .
C4 C2 C1 122.8(11) . .
C4 C3 C2 120.8(12) 2_655 .
C4 C3 H3 119.6 2_655 .
C2 C3 H3 119.6 . .
C3 C4 C2 123.1(13) 2_655 .
C3 C4 N1 115(2) 2_655 .
C2 C4 N1 121(2) . .
O3 C5 O4 120.8(7) . .
O3 C5 C6 120.1(7) . .
O4 C5 C6 119.1(7) . .
O3 C5 Eu1 53.6(4) . .
O4 C5 Eu1 67.3(4) . .
C6 C5 Eu1 172.7(5) . .
C8 C6 C7 118.3(7) . .
C8 C6 C5 120.7(7) . .
C7 C6 C5 121.0(7) . .
C8 C7 C6 118.4(7) 2_866 .
C8 C7 N2 119.6(12) 2_866 .
C6 C7 N2 121.8(12) . .
C6 C8 C7 123.3(8) . 2_866
C6 C8 H8 118.3 . .
C7 C8 H8 118.3 2_866 .
O5 C9 O6 124.9(8) . 2_766
O5 C9 C10 117.2(8) . .
O6 C9 C10 117.8(9) 2_766 .
C12 C10 C11 118.7(8) . .
C12 C10 C9 121.7(8) . .
C11 C10 C9 119.6(8) . .
C10 C11 C12 123.0(9) . 2_756
C10 C11 H11 118.5 . .
C12 C11 H11 118.5 2_756 .
C10 C12 C11 118.3(8) . 2_756
C10 C12 N3 120.8(12) . .
C11 C12 N3 120.3(12) 2_756 .
N4 C13 C14 121(2) . .
N4 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C15 C14 C13 121(2) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 118(2) . .
C14 C15 H15 121.2 . .
C16 C15 H15 121.2 . .
C15 C16 C17 122(2) . .
C15 C16 H16 118.8 . .
C17 C16 H16 118.8 . .
N4 C17 C16 119.1(19) . .
N4 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
O7 C18 N5 140(3) . .
O7 C18 O7A 18(3) . .
N5 C18 O7A 134(4) . .
O7 C18 C19 95(3) . .
N5 C18 C19 46.7(13) . .
O7A C18 C19 88(3) . .
N5 C19 C18 46.7(13) . .
N5 C19 H19A 109.5 . .
C18 C19 H19A 156.1 . .
N5 C19 H19B 109.5 . .
C18 C19 H19B 82.5 . .
H19A C19 H19B 109.5 . .
N5 C19 H19C 109.5 . .
C18 C19 H19C 84.4 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N5 C20 H20A 109.5 . .
N5 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N5 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O4 2.351(5) 2_766
Eu1 O6 2.361(5) .
Eu1 O5 2.359(5) .
Eu1 O3 2.425(5) .
Eu1 O2 2.429(5) .
Eu1 O1 2.486(6) .
Eu1 O7 2.54(3) .
Eu1 N4 2.545(14) .
Eu1 O4 2.723(6) .
Eu1 C1 2.810(9) .
Eu1 C5 2.947(8) .
Eu1 Eu1 4.0139(7) 2_766
O1 C1 1.264(12) .
O2 C1 1.241(12) .
O3 C5 1.246(9) .
O4 C5 1.270(9) .
O4 Eu1 2.351(5) 2_766
O5 C9 1.257(11) .
O6 C9 1.273(11) 2_766
O7 O7A 0.53(6) .
O7 C18 1.249(5) .
O7A C18 1.56(8) .
N1 C4 1.449(5) .
N2 C7 1.448(5) .
N3 C12 1.449(5) .
N4 C17 1.382(5) .
N4 C13 1.389(5) .
N5 C19 1.450(5) .
N5 C18 1.450(5) .
N5 C20 1.452(5) .
C1 C2 1.488(13) .
C2 C3 1.382(17) .
C2 C4 1.384(17) .
C3 C4 1.363(15) 2_655
C3 H3 0.9300 .
C4 C3 1.363(15) 2_655
C5 C6 1.491(11) .
C6 C8 1.360(11) .
C6 C7 1.393(11) .
C7 C8 1.379(12) 2_866
C8 C7 1.379(12) 2_866
C8 H8 0.9300 .
C9 O6 1.273(11) 2_766
C9 C10 1.502(11) .
C10 C12 1.360(12) .
C10 C11 1.386(13) .
C11 C12 1.388(12) 2_756
C11 H11 0.9300 .
C12 C11 1.388(12) 2_756
C13 C14 1.395(5) .
C13 H13 0.9300 .
C14 C15 1.388(5) .
C14 H14 0.9300 .
C15 C16 1.389(5) .
C15 H15 0.9300 .
C16 C17 1.394(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.99(5) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
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 -0.031 0.000 -0.031 302 34 ' '
