#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:27:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/53/7235363.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_7235363
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 H14 Eu2 N15 O12'
_chemical_formula_sum            'C34 H14 Eu2 N15 O12'
_chemical_formula_weight         1128.52
_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                90.062(6)
_cell_angle_beta                 110.667(7)
_cell_angle_gamma                109.830(7)
_cell_formula_units_Z            1
_cell_length_a                   10.4200(8)
_cell_length_b                   11.1657(8)
_cell_length_c                   11.9254(8)
_cell_measurement_reflns_used    2487
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2915
_cell_measurement_theta_min      3.3380
_cell_volume                     1209.66(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7650
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    2.636
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75701
_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    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             545
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.675
_refine_diff_density_min         -1.735
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4254
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0618
_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)+(0.1120P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1797
_reflns_number_gt                3560
_reflns_number_total             4254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta14489e2.cif
_cod_data_source_block           EuN-BDC-Im-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               7235363
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 0.61110(4) 0.52838(4) 0.18320(4) 0.0366(2) Uani 1 1 d .
O1 O 0.8525(9) 0.7074(8) 0.2765(8) 0.077(2) Uani 1 1 d .
O2 O 0.6916(9) 0.6957(7) 0.3581(7) 0.069(2) Uani 1 1 d .
O3 O 0.6599(7) 0.5242(6) 0.0052(6) 0.0504(16) Uani 1 1 d .
O4 O 0.3771(8) 0.5254(8) 0.1863(6) 0.0602(19) Uani 1 1 d .
O5 O 0.5843(9) 0.7173(6) 0.1007(7) 0.0602(19) Uani 1 1 d .
O6 O 0.4977(9) 0.3075(6) 0.0981(6) 0.061(2) Uani 1 1 d .
C1 C 0.8149(13) 0.7561(10) 0.3502(11) 0.062(3) Uani 1 1 d .
C2 C 0.9129(14) 0.8816(10) 0.4251(10) 0.065(3) Uani 1 1 d .
C3 C 0.8548(15) 0.9457(12) 0.4811(15) 0.092(5) Uani 1 1 d .
H3 H 0.7556 0.9103 0.4691 0.111 Uiso 1 1 calc R
C4 C 1.0565(16) 0.9357(14) 0.4437(15) 0.095(5) Uani 1 1 d D
C5 C 0.2938(11) 0.5039(10) 0.0727(10) 0.051(2) Uani 1 1 d .
C6 C 0.1447(11) 0.5013(9) 0.0377(9) 0.048(2) Uani 1 1 d .
C7 C 0.1077(12) 0.5790(12) 0.1029(10) 0.063(3) Uani 1 1 d D
C8 C 0.0356(12) 0.4247(12) -0.0646(11) 0.065(3) Uani 1 1 d .
H8 H 0.0584 0.3732 -0.1101 0.078 Uiso 1 1 calc R
C9 C 0.5374(12) 0.7535(8) 0.0002(9) 0.049(2) Uani 1 1 d .
C10 C 0.5193(12) 0.8813(8) 0.0008(9) 0.051(2) Uani 1 1 d .
C11 C 0.5002(15) 0.9418(10) -0.1013(10) 0.065(3) Uani 1 1 d .
H11 H 0.5017 0.9035 -0.1699 0.079 Uiso 1 1 calc R
C12 C 0.5215(15) 0.9408(9) 0.1048(10) 0.062(3) Uani 1 1 d D
C13 C 0.473(2) 0.4055(19) 0.4059(17) 0.127(3) Uani 1 1 d DU
H13 H 0.4172 0.4574 0.3835 0.153 Uiso 1 1 calc R
C14 C 0.462(2) 0.3275(18) 0.4912(17) 0.130(3) Uani 1 1 d DU
H14 H 0.3983 0.3115 0.5327 0.156 Uiso 1 1 calc R
C15 C 0.630(2) 0.3238(19) 0.4198(17) 0.129(3) Uani 1 1 d DU
H15 H 0.7044 0.3025 0.4102 0.155 Uiso 1 1 calc R
C16 C 0.831(2) 0.345(2) 0.215(2) 0.203(5) Uani 1 1 d DU
H16 H 0.7601 0.2966 0.1418 0.244 Uiso 1 1 calc R
C17 C 1.021(2) 0.409(3) 0.357(2) 0.207(5) Uani 1 1 d DU
N1 N 1.123(5) 0.861(4) 0.400(4) 0.174(15) Uani 0.50 1 d PDU
N2 N 0.224(2) 0.6757(19) 0.1997(17) 0.093(7) Uani 0.50 1 d PDU
N3 N 0.526(4) 0.891(3) 0.2177(18) 0.128(10) Uani 0.50 1 d PDU
N4 N 0.5697(15) 0.4041(12) 0.3549(12) 0.102(3) Uani 1 1 d DU
N5 N 0.5668(19) 0.2786(17) 0.5005(16) 0.135(3) Uani 1 1 d DU
N6 N 0.802(2) 0.4402(15) 0.2588(14) 0.147(4) Uani 1 1 d DU
N7 N 0.942(2) 0.4869(19) 0.340(2) 0.205(5) Uani 1 1 d DU
N8 N 0.951(2) 0.3122(19) 0.264(2) 0.205(5) Uani 1 1 d DU
N9 N 1.174(2) 0.424(2) 0.415(2) 0.211(5) 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
O3 Eu01 N6 83.2(4) . .
O3 Eu01 O6 75.9(2) . .
N6 Eu01 O6 74.6(5) . .
O3 Eu01 O5 75.0(2) . .
N6 Eu01 O5 137.7(4) . .
O6 Eu01 O5 131.5(2) . .
O3 Eu01 O4 123.6(2) . .
N6 Eu01 O4 145.2(4) . .
O6 Eu01 O4 89.8(3) . .
O5 Eu01 O4 75.4(3) . .
O3 Eu01 O1 88.0(3) . .
N6 Eu01 O1 71.0(4) . .
O6 Eu01 O1 143.5(3) . .
O5 Eu01 O1 72.4(3) . .
O4 Eu01 O1 125.9(3) . .
O3 Eu01 O2 134.7(2) . .
N6 Eu01 O2 99.6(5) . .
O6 Eu01 O2 148.7(3) . .
O5 Eu01 O2 73.2(3) . .
O4 Eu01 O2 77.6(3) . .
O1 Eu01 O2 52.0(3) . .
O3 Eu01 N4 145.6(3) . .
N6 Eu01 N4 72.5(5) . .
O6 Eu01 N4 74.4(3) . .
O5 Eu01 N4 138.9(4) . .
O4 Eu01 N4 73.3(4) . .
O1 Eu01 N4 106.0(4) . .
O2 Eu01 N4 74.6(3) . .
O3 Eu01 O3 74.9(2) . 2_665
N6 Eu01 O3 140.0(5) . 2_665
O6 Eu01 O3 67.8(2) . 2_665
O5 Eu01 O3 67.7(2) . 2_665
O4 Eu01 O3 49.6(2) . 2_665
O1 Eu01 O3 139.4(3) . 2_665
O2 Eu01 O3 119.7(3) . 2_665
N4 Eu01 O3 108.7(3) . 2_665
O3 Eu01 C1 111.1(3) . .
N6 Eu01 C1 86.4(5) . .
O6 Eu01 C1 159.1(3) . .
O5 Eu01 C1 69.0(3) . .
O4 Eu01 C1 101.3(3) . .
O1 Eu01 C1 26.1(3) . .
O2 Eu01 C1 26.1(3) . .
N4 Eu01 C1 91.8(4) . .
O3 Eu01 C1 132.6(3) 2_665 .
O3 Eu01 C5 99.1(3) . .
N6 Eu01 C5 152.7(4) . .
O6 Eu01 C5 79.5(3) . .
O5 Eu01 C5 67.9(3) . .
O4 Eu01 C5 24.8(3) . .
O1 Eu01 C5 136.1(3) . .
O2 Eu01 C5 97.9(3) . .
N4 Eu01 C5 92.3(4) . .
O3 Eu01 C5 24.9(2) 2_665 .
C1 Eu01 C5 117.3(3) . .
O3 Eu01 Eu01 41.15(16) . 2_665
N6 Eu01 Eu01 117.0(4) . 2_665
O6 Eu01 Eu01 66.53(17) . 2_665
O5 Eu01 Eu01 65.93(18) . 2_665
O4 Eu01 Eu01 82.95(17) . 2_665
O1 Eu01 Eu01 119.8(2) . 2_665
O2 Eu01 Eu01 138.0(2) . 2_665
N4 Eu01 Eu01 134.0(3) . 2_665
O3 Eu01 Eu01 33.80(14) 2_665 2_665
C1 Eu01 Eu01 131.9(2) . 2_665
C5 Eu01 Eu01 58.2(2) . 2_665
C1 O1 Eu01 94.6(7) . .
C1 O2 Eu01 93.9(7) . .
C5 O3 Eu01 160.6(7) 2_665 .
C5 O3 Eu01 87.4(6) 2_665 2_665
Eu01 O3 Eu01 105.1(2) . 2_665
C5 O4 Eu01 103.1(6) . .
C9 O5 Eu01 139.6(7) . .
C9 O6 Eu01 136.0(6) 2_665 .
O1 C1 O2 119.0(10) . .
O1 C1 C2 120.4(11) . .
O2 C1 C2 120.6(13) . .
O1 C1 Eu01 59.3(5) . .
O2 C1 Eu01 60.0(6) . .
C2 C1 Eu01 173.4(8) . .
C4 C2 C3 118.0(11) . .
C4 C2 C1 123.6(13) . .
C3 C2 C1 118.4(12) . .
C2 C3 C4 121.2(13) . 2_776
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 2_776 .
C2 C4 C3 120.8(13) . 2_776
C2 C4 N1 118(2) . .
C3 C4 N1 120(2) 2_776 .
O3 C5 O4 119.4(9) 2_665 .
O3 C5 C6 121.1(9) 2_665 .
O4 C5 C6 119.3(9) . .
O3 C5 Eu01 67.6(5) 2_665 .
O4 C5 Eu01 52.2(5) . .
C6 C5 Eu01 171.1(7) . .
C8 C6 C7 117.5(9) . .
C8 C6 C5 120.4(9) . .
C7 C6 C5 122.1(9) . .
C8 C7 C6 120.1(9) 2_565 .
C8 C7 N2 120.4(14) 2_565 .
C6 C7 N2 118.9(14) . .
C6 C8 C7 122.4(10) . 2_565
C6 C8 H8 118.8 . .
C7 C8 H8 118.8 2_565 .
O5 C9 O6 125.5(9) . 2_665
O5 C9 C10 116.8(9) . .
O6 C9 C10 117.7(8) 2_665 .
C11 C10 C12 118.9(9) . .
C11 C10 C9 120.6(9) . .
C12 C10 C9 120.5(9) . .
C10 C11 C12 122.0(10) . 2_675
C10 C11 H11 119.0 . .
C12 C11 H11 119.0 2_675 .
C10 C12 C11 119.1(9) . 2_675
C10 C12 N3 128.7(16) . .
C11 C12 N3 111.8(17) 2_675 .
C14 C13 N4 116.5(17) . .
C14 C13 H13 121.8 . .
N4 C13 H13 121.8 . .
C13 C14 N5 101.8(16) . .
C13 C14 H14 129.1 . .
N5 C14 H14 129.1 . .
N4 C15 N5 111.2(15) . .
N4 C15 H15 124.4 . .
N5 C15 H15 124.4 . .
N6 C16 N8 127.4(16) . .
N6 C16 N7 45.1(9) . .
N8 C16 N7 83.0(9) . .
N6 C16 C17 85.0(12) . .
N8 C16 C17 42.5(6) . .
N7 C16 C17 40.7(4) . .
N6 C16 H16 116.3 . .
N8 C16 H16 116.3 . .
N7 C16 H16 159.2 . .
C17 C16 H16 158.6 . .
N8 C17 N7 108.2(12) . .
N8 C17 N9 110.2(13) . .
N7 C17 N9 136(2) . .
N8 C17 C16 42.6(6) . .
N7 C17 C16 65.9(11) . .
N9 C17 C16 150.5(15) . .
C13 N4 C15 100.7(15) . .
C13 N4 Eu01 125.6(11) . .
C15 N4 Eu01 133.7(11) . .
C14 N5 C15 109.6(16) . .
N7 N6 C16 89.7(17) . .
N7 N6 Eu01 133.8(13) . .
C16 N6 Eu01 133.9(13) . .
N6 N7 C17 117.4(16) . .
N6 N7 C16 45.3(9) . .
C17 N7 C16 73.4(9) . .
C17 N8 C16 94.9(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu01 O3 2.355(7) .
Eu01 N6 2.410(17) .
Eu01 O6 2.383(6) .
Eu01 O5 2.388(6) .
Eu01 O4 2.440(7) .
Eu01 O1 2.484(8) .
Eu01 O2 2.498(7) .
Eu01 N4 2.555(14) .
Eu01 O3 2.786(7) 2_665
Eu01 C1 2.878(11) .
Eu01 C5 3.009(10) .
Eu01 Eu01 4.0881(9) 2_665
O1 C1 1.268(15) .
O2 C1 1.269(14) .
O3 C5 1.270(12) 2_665
O3 Eu01 2.786(7) 2_665
O4 C5 1.294(12) .
O5 C9 1.249(11) .
O6 C9 1.224(12) 2_665
C1 C2 1.479(15) .
C2 C4 1.344(18) .
C2 C3 1.380(19) .
C3 C4 1.412(17) 2_776
C3 H3 0.9300 .
C4 C3 1.412(17) 2_776
C4 N1 1.449(5) .
C5 O3 1.270(12) 2_665
C5 C6 1.449(14) .
C6 C8 1.368(15) .
C6 C7 1.395(14) .
C7 C8 1.384(16) 2_565
C7 N2 1.445(5) .
C8 C7 1.384(16) 2_565
C8 H8 0.9300 .
C9 O6 1.224(12) 2_665
C9 C10 1.502(13) .
C10 C11 1.378(14) .
C10 C12 1.395(15) .
C11 C12 1.402(15) 2_675
C11 H11 0.9300 .
C12 C11 1.402(15) 2_675
C12 N3 1.449(5) .
C13 C14 1.350(5) .
C13 N4 1.352(5) .
C13 H13 0.9300 .
C14 N5 1.352(5) .
C14 H14 0.9300 .
C15 N4 1.355(5) .
C15 N5 1.353(5) .
C15 H15 0.9300 .
C16 N6 1.350(5) .
C16 N8 1.355(5) .
C16 N7 1.90(3) .
C16 C17 1.995(17) .
C16 H16 0.9300 .
C17 N8 1.353(5) .
C17 N7 1.358(5) .
C17 N9 1.451(5) .
N6 N7 1.345(5) .
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 -0.012 0.000 -0.011 294 45 ' '
