#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:27:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/53/7235355.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_7235355
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         'C38 H28 Eu2 N9 O14'
_chemical_formula_sum            'C38 H28 Eu2 N9 O14'
_chemical_formula_weight         1138.61
_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                94.257(5)
_cell_angle_beta                 107.004(5)
_cell_angle_gamma                108.419(5)
_cell_formula_units_Z            1
_cell_length_a                   10.3371(5)
_cell_length_b                   11.1671(6)
_cell_length_c                   11.8689(9)
_cell_measurement_reflns_used    3306
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8994
_cell_measurement_theta_min      2.9040
_cell_volume                     1221.93(14)
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       9
_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            8080
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    2.609
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89236
_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    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             557
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.793
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0665
_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)+(0.1347P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.1894
_reflns_number_gt                3660
_reflns_number_total             4289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta14489e2.cif
_cod_data_source_block           EuN-BDC-2mIm
_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_cell_volume        1221.93(13)
_cod_database_code               7235355
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
C1 C 1.3024(11) 0.2613(10) 0.3429(9) 0.077(3) Uani 1 1 d . . .
C2 C 1.4008(12) 0.3826(11) 0.4226(10) 0.089(3) Uani 1 1 d . . .
C3 C 1.3634(12) 0.4454(12) 0.5034(12) 0.100(4) Uani 1 1 d . . .
H3 H 1.2707 0.4094 0.5071 0.120 Uiso 1 1 calc R . .
C4 C 1.5434(14) 0.4382(14) 0.4181(13) 0.110(4) Uani 1 1 d D . .
C5 C 0.7951(10) 0.0100(9) 0.0801(9) 0.069(2) Uani 1 1 d . . .
C6 C 0.6435(9) 0.0057(9) 0.0393(8) 0.065(2) Uani 1 1 d . . .
C7 C 0.5994(11) 0.0850(12) 0.1059(10) 0.087(3) Uani 1 1 d D . .
C8 C 0.5462(11) -0.0741(11) -0.0649(10) 0.083(3) Uani 1 1 d . . .
H8 H 0.5780 -0.1229 -0.1101 0.100 Uiso 1 1 calc R . .
C9 C 0.9633(11) -0.2552(9) -0.0021(9) 0.072(2) Uani 1 1 d . . .
C10 C 0.9798(11) -0.3816(8) -0.0019(9) 0.074(2) Uani 1 1 d . . .
C11 C 0.9937(14) -0.4371(10) 0.0989(10) 0.088(3) Uani 1 1 d . . .
H11 H 0.9879 -0.3948 0.1668 0.106 Uiso 1 1 calc R . .
C12 C 0.9844(14) -0.4492(9) -0.1037(9) 0.087(3) Uani 1 1 d D . .
C13 C 1.272(3) -0.1703(16) 0.237(3) 0.202(6) Uani 1 1 d DU A .
C15 C 1.413(4) -0.246(3) 0.155(2) 0.241(8) Uani 1 1 d DU A 1
H15A H 1.4922 -0.2771 0.1698 0.361 Uiso 1 1 calc R A 1
H15B H 1.4304 -0.1753 0.1143 0.361 Uiso 1 1 calc R A 1
H15C H 1.3252 -0.3142 0.1071 0.361 Uiso 1 1 calc R A 1
C14 C 1.379(4) -0.308(3) 0.338(3) 0.227(8) Uani 1 1 d DU A 2
H14A H 1.4704 -0.2970 0.3968 0.341 Uiso 1 1 calc R A 2
H14B H 1.3437 -0.3890 0.2852 0.341 Uiso 1 1 calc R A 2
H14C H 1.3111 -0.3042 0.3769 0.341 Uiso 1 1 calc R A 2
C16 C 1.1898(18) -0.0348(19) 0.4558(13) 0.144(4) Uani 1 1 d DU . .
H16 H 1.2848 0.0080 0.4604 0.173 Uiso 1 1 calc R . .
C17 C 1.1504(18) -0.073(2) 0.5534(16) 0.152(4) Uani 1 1 d DU . .
H17 H 1.2087 -0.0547 0.6334 0.183 Uiso 1 1 calc R . .
C18 C 0.9691(15) -0.1454(17) 0.3858(13) 0.143(4) Uani 1 1 d DU . .
C19 C 0.8181(17) -0.214(2) 0.3009(17) 0.156(4) Uani 1 1 d DU . .
H19A H 0.8141 -0.2011 0.2211 0.234 Uiso 1 1 calc R . .
H19B H 0.7528 -0.1811 0.3243 0.234 Uiso 1 1 calc R . .
H19C H 0.7906 -0.3043 0.3029 0.234 Uiso 1 1 calc R . .
N1 N 1.602(4) 0.391(4) 0.335(3) 0.177(13) Uani 0.50 1 d PDU . .
N2 N 0.686(3) 0.170(2) 0.207(2) 0.113(7) Uani 0.50 1 d PDU . .
N3 N 0.986(3) -0.398(2) -0.212(2) 0.110(6) Uani 0.50 1 d PDU . .
N4 N 1.399(2) -0.206(2) 0.269(2) 0.204(5) Uani 1 1 d DU . .
N5 N 1.0757(14) -0.0662(12) 0.3538(11) 0.120(3) Uani 1 1 d DU . .
N6 N 1.0076(18) -0.1443(17) 0.5053(13) 0.154(4) Uani 1 1 d DU . .
O1 O 1.1749(8) 0.2113(7) 0.3512(6) 0.086(2) Uani 1 1 d . . .
O2 O 1.3380(8) 0.2057(7) 0.2722(7) 0.092(2) Uani 1 1 d . . .
O3 O 0.8701(7) 0.0418(7) 0.1881(6) 0.0780(17) Uani 1 1 d . . .
O4 O 0.8463(6) -0.0184(6) 0.0012(6) 0.0699(15) Uani 1 1 d . . .
O5 O 0.9948(9) -0.1861(6) 0.1003(6) 0.0800(18) Uani 1 1 d . . .
O6 O 1.0798(8) 0.2206(6) 0.0993(6) 0.0774(17) Uani 1 1 d . . .
O7 O 1.2935(13) -0.0535(14) 0.2407(12) 0.142(3) Uani 1 1 d DU . .
Eu01 Eu 1.09977(4) 0.03499(4) 0.17766(3) 0.0618(2) 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
O2 C1 O1 119.7(9) . .
O2 C1 C2 122.1(11) . .
O1 C1 C2 118.2(10) . .
O2 C1 Eu01 59.1(5) . .
O1 C1 Eu01 60.9(5) . .
C2 C1 Eu01 175.9(8) . .
C3 C2 C4 117.6(10) . .
C3 C2 C1 122.9(11) . .
C4 C2 C1 119.5(11) . .
C2 C3 C4 124.0(11) . 2_866
C2 C3 H3 118.0 . .
C4 C3 H3 118.0 2_866 .
C3 C4 C2 118.4(11) 2_866 .
C3 C4 N1 115(2) 2_866 .
C2 C4 N1 126.3(19) . .
O3 C5 O4 121.1(8) . .
O3 C5 C6 121.0(8) . .
O4 C5 C6 117.8(9) . .
O3 C5 Eu01 54.8(5) . .
O4 C5 Eu01 66.4(5) . .
C6 C5 Eu01 175.3(6) . .
C8 C6 C7 119.7(9) . .
C8 C6 C5 120.0(8) . .
C7 C6 C5 120.3(8) . .
N2 C7 C8 117.3(13) . 2_655
N2 C7 C6 124.9(13) . .
C8 C7 C6 117.8(9) 2_655 .
C6 C8 C7 122.5(9) . 2_655
C6 C8 H8 118.8 . .
C7 C8 H8 118.8 2_655 .
O6 C9 O5 123.4(9) 2_755 .
O6 C9 C10 119.5(9) 2_755 .
O5 C9 C10 117.0(9) . .
C11 C10 C12 117.3(9) . .
C11 C10 C9 121.6(9) . .
C12 C10 C9 121.1(9) . .
C12 C11 C10 123.1(10) 2_745 .
C12 C11 H11 118.5 2_745 .
C10 C11 H11 118.5 . .
C11 C12 C10 119.6(10) 2_745 .
C11 C12 N3 116.0(13) 2_745 .
C10 C12 N3 123.9(12) . .
O7 C13 N4 116(2) . .
N4 C15 H15A 109.5 . .
N4 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N4 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N4 C14 H14A 109.5 . .
N4 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N4 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N5 C16 C17 112.9(16) . .
N5 C16 H16 123.6 . .
C17 C16 H16 123.6 . .
N6 C17 C16 104.2(16) . .
N6 C17 H17 127.9 . .
C16 C17 H17 127.9 . .
N5 C18 N6 112.9(13) . .
N5 C18 C19 123.5(14) . .
N6 C18 C19 123.1(15) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C13 N4 C14 110(2) . .
C13 N4 C15 105.0(19) . .
C14 N4 C15 112(2) . .
C18 N5 C16 101.7(13) . .
C18 N5 Eu01 137.5(10) . .
C16 N5 Eu01 120.5(11) . .
C18 N6 C17 107.1(15) . .
C1 O1 Eu01 92.1(6) . .
C1 O2 Eu01 95.8(6) . .
C5 O3 Eu01 100.5(5) . .
C5 O4 Eu01 162.3(6) . 2_755
C5 O4 Eu01 88.0(5) . .
Eu01 O4 Eu01 105.0(2) 2_755 .
C9 O5 Eu01 134.4(7) . .
C9 O6 Eu01 140.8(6) 2_755 .
C13 O7 Eu01 123.9(13) . .
O5 Eu01 O4 77.0(2) . 2_755
O5 Eu01 O6 133.9(2) . .
O4 Eu01 O6 75.2(2) 2_755 .
O5 Eu01 O3 91.2(3) . .
O4 Eu01 O3 124.3(2) 2_755 .
O6 Eu01 O3 75.6(3) . .
O5 Eu01 O2 140.9(3) . .
O4 Eu01 O2 88.9(2) 2_755 .
O6 Eu01 O2 74.1(3) . .
O3 Eu01 O2 126.0(2) . .
O5 Eu01 O7 73.4(4) . .
O4 Eu01 O7 80.3(3) 2_755 .
O6 Eu01 O7 135.0(4) . .
O3 Eu01 O7 148.0(4) . .
O2 Eu01 O7 68.3(4) . .
O5 Eu01 N5 75.5(3) . .
O4 Eu01 N5 145.5(3) 2_755 .
O6 Eu01 N5 139.4(3) . .
O3 Eu01 N5 76.8(3) . .
O2 Eu01 N5 99.6(4) . .
O7 Eu01 N5 72.2(4) . .
O5 Eu01 O1 147.6(3) . .
O4 Eu01 O1 134.5(2) 2_755 .
O6 Eu01 O1 72.5(2) . .
O3 Eu01 O1 76.8(2) . .
O2 Eu01 O1 51.9(2) . .
O7 Eu01 O1 101.2(4) . .
N5 Eu01 O1 72.5(3) . .
O5 Eu01 O4 69.6(2) . .
O4 Eu01 O4 75.0(2) 2_755 .
O6 Eu01 O4 68.2(2) . .
O3 Eu01 O4 50.3(2) . .
O2 Eu01 O4 141.6(3) . .
O7 Eu01 O4 139.1(3) . .
N5 Eu01 O4 113.5(3) . .
O1 Eu01 O4 119.5(2) . .
O5 Eu01 C1 155.6(3) . .
O4 Eu01 C1 110.7(3) 2_755 .
O6 Eu01 C1 69.8(3) . .
O3 Eu01 C1 102.0(3) . .
O2 Eu01 C1 25.0(3) . .
O7 Eu01 C1 84.9(4) . .
N5 Eu01 C1 87.5(4) . .
O1 Eu01 C1 27.0(3) . .
O4 Eu01 C1 134.2(2) . .
O5 Eu01 C5 80.2(3) . .
O4 Eu01 C5 100.1(2) 2_755 .
O6 Eu01 C5 69.6(3) . .
O3 Eu01 C5 24.6(2) . .
O2 Eu01 C5 138.6(3) . .
O7 Eu01 C5 152.8(4) . .
N5 Eu01 C5 95.3(4) . .
O1 Eu01 C5 97.7(3) . .
O4 Eu01 C5 25.6(2) . .
C1 Eu01 C5 119.3(3) . .
O5 Eu01 Eu01 68.50(18) . 2_755
O4 Eu01 Eu01 40.40(15) 2_755 2_755
O6 Eu01 Eu01 66.43(15) . 2_755
O3 Eu01 Eu01 84.39(16) . 2_755
O2 Eu01 Eu01 121.0(2) . 2_755
O7 Eu01 Eu01 114.0(3) . 2_755
N5 Eu01 Eu01 138.8(3) . 2_755
O1 Eu01 Eu01 137.93(19) . 2_755
O4 Eu01 Eu01 34.61(14) . 2_755
C1 Eu01 Eu01 132.6(2) . 2_755
C5 Eu01 Eu01 59.9(2) . 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.214(13) .
C1 O1 1.296(13) .
C1 C2 1.463(14) .
C1 Eu01 2.853(9) .
C2 C3 1.360(16) .
C2 C4 1.427(18) .
C3 C4 1.411(16) 2_866
C3 H3 0.9300 .
C4 C3 1.411(16) 2_866
C4 N1 1.45(3) .
C5 O3 1.244(12) .
C5 O4 1.269(11) .
C5 C6 1.482(13) .
C5 Eu01 2.933(9) .
C6 C8 1.370(13) .
C6 C7 1.407(13) .
C7 N2 1.34(2) .
C7 C8 1.402(15) 2_655
C8 C7 1.402(15) 2_655
C8 H8 0.9300 .
C9 O6 1.245(12) 2_755
C9 O5 1.284(12) .
C9 C10 1.475(13) .
C10 C11 1.379(15) .
C10 C12 1.398(14) .
C11 C12 1.361(14) 2_745
C11 H11 0.9300 .
C12 C11 1.361(14) 2_745
C12 N3 1.45(2) .
C13 O7 1.247(5) .
C13 N4 1.444(5) .
C15 N4 1.450(5) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C14 N4 1.448(5) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C16 N5 1.350(5) .
C16 C17 1.390(5) .
C16 H16 0.9300 .
C17 N6 1.354(5) .
C17 H17 0.9300 .
C18 N5 1.349(5) .
C18 N6 1.355(5) .
C18 C19 1.500(5) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
N5 Eu01 2.487(13) .
O1 Eu01 2.494(6) .
O2 Eu01 2.461(7) .
O3 Eu01 2.438(7) .
O4 Eu01 2.356(7) 2_755
O4 Eu01 2.688(6) .
O5 Eu01 2.346(7) .
O6 C9 1.245(12) 2_755
O6 Eu01 2.377(7) .
O7 Eu01 2.456(13) .
Eu01 O4 2.356(7) 2_755
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 0.171 0.500 0.671 246 51 ' '
2 0.500 1.000 0.500 43 4 ' '
