#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:27:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/53/7235357.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_7235357
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                93.298(14)
_cell_angle_beta                 109.635(14)
_cell_angle_gamma                106.949(14)
_cell_formula_units_Z            1
_cell_length_a                   10.4157(15)
_cell_length_b                   11.2176(18)
_cell_length_c                   11.806(2)
_cell_measurement_reflns_used    1598
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.6559
_cell_measurement_theta_min      3.3098
_cell_volume                     1224.1(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.1154
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7780
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    2.605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31828
_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    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             557
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.180
_refine_diff_density_min         -1.792
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4283
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0742
_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)+(0.1283P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2116
_reflns_number_gt                2931
_reflns_number_total             4283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta14489e2.cif
_cod_data_source_block           EuN-BDC-4(5)mIm
_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        1224.1(3)
_cod_database_code               7235357
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 0.39272(6) 0.46538(5) 0.81718(5) 0.0443(3) Uani 1 1 d .
N1 N -0.109(6) 0.132(5) 0.629(5) 0.23(2) Uani 0.50 1 d PDU
N2 N 0.794(3) 0.342(3) 0.781(2) 0.142(13) Uani 0.50 1 d PDU
N3 N 0.557(4) 0.907(4) 1.225(2) 0.141(13) Uani 0.50 1 d PDU
N4 N 0.037(3) 0.647(3) 0.712(3) 0.199(6) Uani 1 1 d DU
N5 N 0.4264(16) 0.5772(16) 0.6460(15) 0.140(4) Uani 1 1 d DU
N6 N 0.5274(19) 0.6528(17) 0.5147(17) 0.150(4) Uani 1 1 d DU
C1 C 0.1948(15) 0.2399(13) 0.6502(13) 0.063(3) Uani 1 1 d .
C2 C 0.0924(15) 0.1164(12) 0.5753(11) 0.065(4) Uani 1 1 d .
C3 C 0.1326(17) 0.0584(15) 0.4931(16) 0.093(5) Uani 1 1 d .
H3 H 0.2217 0.0965 0.4871 0.112 Uiso 1 1 calc R
C4 C -0.0400(18) 0.0579(17) 0.5816(16) 0.094(6) Uani 1 1 d D
C5 C 0.7035(14) 0.4952(12) 0.9210(13) 0.057(3) Uani 1 1 d .
C6 C 0.8566(13) 0.4988(12) 0.9605(11) 0.053(3) Uani 1 1 d .
C7 C 0.8985(15) 0.4242(14) 0.8930(13) 0.070(4) Uani 1 1 d D
C8 C 0.9574(14) 0.5751(14) 1.0657(12) 0.069(4) Uani 1 1 d .
H8 H 0.9309 0.6275 1.1110 0.083 Uiso 1 1 calc R
C9 C 0.5253(16) 0.7501(11) 0.9998(12) 0.062(4) Uani 1 1 d .
C10 C 0.5131(17) 0.8793(11) 1.0041(12) 0.065(4) Uani 1 1 d .
C11 C 0.4908(18) 0.9314(16) 0.8957(15) 0.085(5) Uani 1 1 d U
H11 H 0.4883 0.8863 0.8259 0.102 Uiso 1 1 calc R
C12 C 0.5278(17) 0.9482(15) 1.1080(14) 0.076(4) Uani 1 1 d DU
C13 C 0.171(4) 0.635(3) 0.791(3) 0.199(6) Uani 1 1 d DU
C14 C 0.053(4) 0.772(3) 0.767(3) 0.201(6) Uani 1 1 d DU
H14A H 0.1509 0.8121 0.8222 0.302 Uiso 1 1 calc R
H14B H -0.0108 0.7640 0.8111 0.302 Uiso 1 1 calc R
H14C H 0.0291 0.8212 0.7045 0.302 Uiso 1 1 calc R
C15 C -0.086(3) 0.579(3) 0.603(3) 0.202(6) Uani 1 1 d DU
H15A H -0.0734 0.5028 0.5738 0.302 Uiso 1 1 calc R
H15B H -0.0948 0.6308 0.5407 0.302 Uiso 1 1 calc R
H15C H -0.1724 0.5570 0.6211 0.302 Uiso 1 1 calc R
C16 C 0.380(2) 0.6684(17) 0.5938(17) 0.146(4) Uani 1 1 d DU
H16 H 0.3117 0.6953 0.6125 0.175 Uiso 1 1 calc R
C17 C 0.437(2) 0.7185(18) 0.5129(17) 0.149(4) Uani 1 1 d DU
C18 C 0.5210(19) 0.5698(18) 0.5931(16) 0.146(4) Uani 1 1 d DU
H18 H 0.5745 0.5151 0.6084 0.175 Uiso 1 1 calc R
C19 C 0.425(3) 0.820(2) 0.437(2) 0.152(4) Uani 1 1 d DU
H19A H 0.4803 0.8212 0.3859 0.228 Uiso 1 1 calc R
H19B H 0.4621 0.9010 0.4894 0.228 Uiso 1 1 calc R
H19C H 0.3258 0.8042 0.3867 0.228 Uiso 1 1 calc R
O1 O 0.1599(10) 0.2886(9) 0.7323(11) 0.086(3) Uani 1 1 d .
O2 O 0.3061(11) 0.2941(8) 0.6381(8) 0.069(3) Uani 1 1 d .
O3 O 0.6261(9) 0.4672(9) 0.8120(8) 0.065(2) Uani 1 1 d .
O4 O 0.3421(9) 0.4755(8) 0.9957(8) 0.058(2) Uani 1 1 d .
O5 O 0.4916(12) 0.6844(8) 0.8984(9) 0.075(3) Uani 1 1 d .
O6 O 0.4317(11) 0.2829(7) 0.8991(8) 0.066(2) Uani 1 1 d .
O7 O 0.1862(18) 0.5436(17) 0.7367(13) 0.140(4) 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 O5 77.1(3) . .
O4 Eu01 O6 75.7(3) . .
O5 Eu01 O6 132.7(3) . .
O4 Eu01 O3 124.2(3) . .
O5 Eu01 O3 90.1(4) . .
O6 Eu01 O3 74.7(3) . .
O4 Eu01 O7 83.2(4) . .
O5 Eu01 O7 76.0(5) . .
O6 Eu01 O7 136.6(4) . .
O3 Eu01 O7 146.1(4) . .
O4 Eu01 O1 85.0(3) . .
O5 Eu01 O1 141.9(4) . .
O6 Eu01 O1 72.3(4) . .
O3 Eu01 O1 127.5(3) . .
O7 Eu01 O1 68.5(4) . .
O4 Eu01 O2 132.6(3) . .
O5 Eu01 O2 148.4(3) . .
O6 Eu01 O2 74.0(3) . .
O3 Eu01 O2 80.9(3) . .
O7 Eu01 O2 94.9(5) . .
O1 Eu01 O2 51.4(3) . .
O4 Eu01 N5 145.9(5) . .
O5 Eu01 N5 73.6(4) . .
O6 Eu01 N5 138.0(5) . .
O3 Eu01 N5 73.2(5) . .
O7 Eu01 N5 73.3(5) . .
O1 Eu01 N5 107.9(4) . .
O2 Eu01 N5 74.8(4) . .
O4 Eu01 O4 75.4(3) . 2_667
O5 Eu01 O4 68.3(3) . 2_667
O6 Eu01 O4 67.8(3) . 2_667
O3 Eu01 O4 49.8(3) . 2_667
O7 Eu01 O4 141.5(5) . 2_667
O1 Eu01 O4 138.7(3) . 2_667
O2 Eu01 O4 123.1(3) . 2_667
N5 Eu01 O4 108.6(4) . 2_667
O4 Eu01 C1 109.6(4) . .
O5 Eu01 C1 156.8(4) . .
O6 Eu01 C1 70.0(4) . .
O3 Eu01 C1 103.0(4) . .
O7 Eu01 C1 82.6(5) . .
O1 Eu01 C1 26.7(4) . .
O2 Eu01 C1 24.7(3) . .
N5 Eu01 C1 91.8(5) . .
O4 Eu01 C1 134.5(3) 2_667 .
O4 Eu01 C5 100.5(3) . .
O5 Eu01 C5 79.7(4) . .
O6 Eu01 C5 68.3(3) . .
O3 Eu01 C5 24.0(3) . .
O7 Eu01 C5 154.0(5) . .
O1 Eu01 C5 137.2(3) . .
O2 Eu01 C5 101.0(4) . .
N5 Eu01 C5 91.1(4) . .
O4 Eu01 C5 25.8(3) 2_667 .
C1 Eu01 C5 119.3(4) . .
O4 Eu01 Eu01 41.3(2) . 2_667
O5 Eu01 Eu01 67.6(2) . 2_667
O6 Eu01 Eu01 66.4(2) . 2_667
O3 Eu01 Eu01 83.4(2) . 2_667
O7 Eu01 Eu01 117.7(4) . 2_667
O1 Eu01 Eu01 117.5(3) . 2_667
O2 Eu01 Eu01 139.9(2) . 2_667
N5 Eu01 Eu01 134.2(3) . 2_667
O4 Eu01 Eu01 34.10(16) 2_667 2_667
C1 Eu01 Eu01 132.2(3) . 2_667
C5 Eu01 Eu01 59.4(3) . 2_667
C14 N4 C15 121(3) . .
C14 N4 C13 99(2) . .
C15 N4 C13 139(3) . .
C18 N5 C16 101.0(19) . .
C18 N5 Eu01 124.7(14) . .
C16 N5 Eu01 133.6(15) . .
C17 N6 C18 110.2(18) . .
O2 C1 O1 119.9(12) . .
O2 C1 C2 123.4(13) . .
O1 C1 C2 116.7(13) . .
O2 C1 Eu01 60.2(7) . .
O1 C1 Eu01 59.9(7) . .
C2 C1 Eu01 173.9(10) . .
C4 C2 C3 118.3(13) . .
C4 C2 C1 124.1(14) . .
C3 C2 C1 117.6(14) . .
C2 C3 C4 120.5(14) . 2_556
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 2_556 .
C2 C4 C3 121.2(14) . 2_556
C2 C4 N1 120(3) . .
C3 C4 N1 116(3) 2_556 .
O3 C5 O4 122.3(12) . 2_667
O3 C5 C6 119.9(12) . .
O4 C5 C6 117.8(12) 2_667 .
O3 C5 Eu01 54.0(6) . .
O4 C5 Eu01 68.4(7) 2_667 .
C6 C5 Eu01 173.1(9) . .
C8 C6 C7 118.8(12) . .
C8 C6 C5 120.2(11) . .
C7 C6 C5 121.0(12) . .
C6 C7 C8 120.3(12) . 2_767
C6 C7 N2 120(2) . .
C8 C7 N2 120(2) 2_767 .
C6 C8 C7 120.9(12) . 2_767
C6 C8 H8 119.5 . .
C7 C8 H8 119.5 2_767 .
O6 C9 O5 125.7(11) 2_667 .
O6 C9 C10 115.2(12) 2_667 .
O5 C9 C10 119.1(11) . .
C12 C10 C11 119.8(13) . .
C12 C10 C9 122.2(12) . .
C11 C10 C9 117.9(12) . .
C10 C11 C12 120.8(14) . 2_677
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 2_677 .
C10 C12 C11 119.2(14) . 2_677
C10 C12 N3 125(2) . .
C11 C12 N3 116(2) 2_677 .
O7 C13 N4 106(2) . .
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 . .
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 . .
N5 C16 C17 117(2) . .
N5 C16 H16 121.6 . .
C17 C16 H16 121.6 . .
C16 C17 N6 101.2(18) . .
C16 C17 C19 137(2) . .
N6 C17 C19 122(2) . .
N5 C18 N6 110.8(19) . .
N5 C18 H18 124.6 . .
N6 C18 H18 124.6 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C1 O1 Eu01 93.4(8) . .
C1 O2 Eu01 95.1(8) . .
C5 O3 Eu01 102.0(8) . .
C5 O4 Eu01 162.8(8) 2_667 .
C5 O4 Eu01 85.7(7) 2_667 2_667
Eu01 O4 Eu01 104.6(3) . 2_667
C9 O5 Eu01 135.4(8) . .
C9 O6 Eu01 139.2(8) 2_667 .
C13 O7 Eu01 124.2(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu01 O4 2.343(8) .
Eu01 O5 2.368(8) .
Eu01 O6 2.395(8) .
Eu01 O3 2.447(9) .
Eu01 O7 2.474(19) .
Eu01 O1 2.480(10) .
Eu01 O2 2.493(9) .
Eu01 N5 2.509(18) .
Eu01 O4 2.758(9) 2_667
Eu01 C1 2.861(14) .
Eu01 C5 2.958(13) .
Eu01 Eu01 4.0435(14) 2_667
N1 C4 1.449(5) .
N2 C7 1.447(5) .
N3 C12 1.449(5) .
N4 C14 1.447(5) .
N4 C15 1.447(5) .
N4 C13 1.450(5) .
N5 C18 1.350(2) .
N5 C16 1.350(2) .
N6 C17 1.353(5) .
N6 C18 1.354(5) .
C1 O2 1.201(15) .
C1 O1 1.288(17) .
C1 C2 1.484(18) .
C2 C4 1.37(2) .
C2 C3 1.38(2) .
C3 C4 1.40(2) 2_556
C3 H3 0.9300 .
C4 C3 1.40(2) 2_556
C5 O3 1.230(15) .
C5 O4 1.291(15) 2_667
C5 C6 1.491(17) .
C6 C8 1.362(17) .
C6 C7 1.376(17) .
C7 C8 1.411(18) 2_767
C8 C7 1.411(18) 2_767
C8 H8 0.9300 .
C9 O6 1.245(14) 2_667
C9 O5 1.251(15) .
C9 C10 1.491(17) .
C10 C12 1.349(19) .
C10 C11 1.415(19) .
C11 C12 1.42(2) 2_677
C11 H11 0.9300 .
C12 C11 1.42(2) 2_677
C13 O7 1.250(5) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.352(5) .
C16 H16 0.9300 .
C17 C19 1.501(5) .
C18 H18 0.9300 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
O4 C5 1.291(15) 2_667
O4 Eu01 2.758(9) 2_667
O6 C9 1.245(14) 2_667
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 0.000 0.000 0.000 239 31 ' '
