#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:27:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/53/7235362.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_7235362
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         'C32 H10 Eu2 N7 O14'
_chemical_formula_sum            'C32 H10 Eu2 N7 O14'
_chemical_formula_weight         1020.39
_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                95.510(7)
_cell_angle_beta                 109.490(9)
_cell_angle_gamma                104.801(7)
_cell_formula_units_Z            1
_cell_length_a                   10.3980(9)
_cell_length_b                   11.2742(8)
_cell_length_c                   11.4677(12)
_cell_measurement_reflns_used    3335
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3472
_cell_measurement_theta_min      3.3065
_cell_volume                     1200.8(2)
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7742
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    2.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53368
_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    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             489
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.534
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.151
_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     262
_refine_ls_number_reflns         4219
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0966P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                3658
_reflns_number_total             4219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta14489e2.cif
_cod_data_source_block           EuN-BDC-Ima
_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               7235362
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 0.89639(3) 0.46125(3) 0.81438(3) 0.04564(17) Uani 1 1 d .
O1 O 0.8044(7) 0.2908(5) 0.6278(5) 0.0744(16) Uani 1 1 d .
O2 O 0.6626(6) 0.2978(6) 0.7309(6) 0.0815(18) Uani 1 1 d .
O3 O 1.1244(6) 0.4610(6) 0.8021(5) 0.0662(15) Uani 1 1 d .
O4 O 1.1538(5) 0.5202(5) 0.9999(5) 0.0582(13) Uani 1 1 d .
O5 O 0.9756(8) 0.6781(5) 0.8962(6) 0.0787(18) Uani 1 1 d .
O6 O 0.9339(7) 0.2818(5) 0.8946(5) 0.0655(15) Uani 1 1 d .
O7 O 0.6954(11) 0.5519(10) 0.6967(9) 0.131(2) Uani 1 1 d U
N1 N 0.407(3) 0.145(2) 0.654(2) 0.141(8) Uani 0.50 1 d PDU
N2 N 1.323(4) 0.408(3) 0.7428(13) 0.185(13) Uani 0.50 1 d PDU
N3 N 1.040(3) 0.907(3) 1.229(3) 0.164(10) Uani 0.50 1 d PU
N4 N 0.9366(10) 0.5717(7) 0.6433(7) 0.079(2) Uani 1 1 d .
N5 N 1.0189(15) 0.6838(13) 0.5138(12) 0.134(2) Uani 1 1 d U
C1 C 0.6900(8) 0.2416(7) 0.6457(7) 0.0586(19) Uani 1 1 d .
C2 C 0.5908(10) 0.1164(8) 0.5705(8) 0.071(2) Uani 1 1 d .
C3 C 0.6315(12) 0.0446(10) 0.4934(11) 0.108(4) Uani 1 1 d .
H3 H 0.7222 0.0744 0.4905 0.129 Uiso 1 1 calc R
C4 C 0.4602(12) 0.0719(10) 0.5805(11) 0.105(4) Uani 1 1 d D
C5 C 1.2042(8) 0.4891(7) 0.9175(8) 0.0550(18) Uani 1 1 d .
C6 C 1.3574(8) 0.4962(8) 0.9591(7) 0.0571(18) Uani 1 1 d .
C7 C 1.4107(11) 0.4536(16) 0.8756(9) 0.113(5) Uani 1 1 d D
C8 C 1.4434(11) 0.5407(14) 1.0798(10) 0.116(5) Uani 1 1 d .
H8 H 1.4060 0.5689 1.1365 0.139 Uiso 1 1 calc R
C9 C 1.0188(11) 0.7474(7) 1.0027(8) 0.067(2) Uani 1 1 d .
C10 C 1.0078(10) 0.8808(7) 1.0015(7) 0.068(2) Uani 1 1 d .
C11 C 0.9774(18) 0.9244(9) 0.8933(9) 0.122(5) Uani 1 1 d .
H11 H 0.9644 0.8731 0.8191 0.147 Uiso 1 1 calc R
C12 C 1.0349(16) 0.9579(9) 1.1104(9) 0.107(4) Uani 1 1 d .
C13 C 0.841(2) 0.6303(18) 0.5799(17) 0.134(3) Uani 1 1 d U
C14 C 0.8817(18) 0.6993(16) 0.4945(15) 0.137(2) Uani 1 1 d U
H14 H 0.8324 0.7429 0.4404 0.164 Uiso 1 1 calc R
C15 C 1.0492(18) 0.6094(15) 0.6008(15) 0.129(3) Uani 1 1 d U
H15 H 1.1330 0.5871 0.6278 0.155 Uiso 1 1 calc R
C16 C 0.7139(19) 0.6130(16) 0.6057(16) 0.137(3) Uani 1 1 d U
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
O5 Eu01 O4 75.2(2) . 2_767
O5 Eu01 O6 135.6(2) . .
O4 Eu01 O6 76.36(18) 2_767 .
O5 Eu01 O3 93.4(2) . .
O4 Eu01 O3 126.17(18) 2_767 .
O6 Eu01 O3 77.0(2) . .
O5 Eu01 O2 134.9(2) . .
O4 Eu01 O2 83.2(2) 2_767 .
O6 Eu01 O2 73.3(2) . .
O3 Eu01 O2 130.8(2) . .
O5 Eu01 O1 148.0(2) . .
O4 Eu01 O1 132.35(19) 2_767 .
O6 Eu01 O1 74.4(2) . .
O3 Eu01 O1 82.1(2) . .
O2 Eu01 O1 52.7(2) . .
O5 Eu01 N4 72.5(2) . .
O4 Eu01 N4 144.8(2) 2_767 .
O6 Eu01 N4 138.1(2) . .
O3 Eu01 N4 69.9(2) . .
O2 Eu01 N4 110.4(3) . .
O1 Eu01 N4 76.2(2) . .
O5 Eu01 O7 72.3(3) . .
O4 Eu01 O7 92.4(3) 2_767 .
O6 Eu01 O7 142.1(3) . .
O3 Eu01 O7 134.6(3) . .
O2 Eu01 O7 69.5(3) . .
O1 Eu01 O7 88.4(3) . .
N4 Eu01 O7 64.8(3) . .
O5 Eu01 O4 71.2(2) . .
O4 Eu01 O4 76.16(17) 2_767 .
O6 Eu01 O4 69.38(18) . .
O3 Eu01 O4 50.79(16) . .
O2 Eu01 O4 140.6(2) . .
O1 Eu01 O4 125.09(19) . .
N4 Eu01 O4 105.8(2) . .
O7 Eu01 O4 143.4(3) . .
O5 Eu01 C1 151.7(2) . .
O4 Eu01 C1 107.4(2) 2_767 .
O6 Eu01 C1 70.2(2) . .
O3 Eu01 C1 106.1(2) . .
O2 Eu01 C1 26.3(2) . .
O1 Eu01 C1 26.5(2) . .
N4 Eu01 C1 94.9(3) . .
O7 Eu01 C1 79.4(3) . .
O4 Eu01 C1 137.1(2) . .
O5 Eu01 C5 83.2(2) . .
O4 Eu01 C5 101.4(2) 2_767 .
O6 Eu01 C5 69.9(2) . .
O3 Eu01 C5 24.93(19) . .
O2 Eu01 C5 140.5(2) . .
O1 Eu01 C5 102.8(2) . .
N4 Eu01 C5 88.4(3) . .
O7 Eu01 C5 147.8(3) . .
O4 Eu01 C5 25.94(18) . .
C1 Eu01 C5 122.5(2) . .
O5 Eu01 Eu01 68.31(15) . 2_767
O4 Eu01 Eu01 40.90(13) 2_767 2_767
O6 Eu01 Eu01 67.81(13) . 2_767
O3 Eu01 Eu01 85.68(13) . 2_767
O2 Eu01 Eu01 116.78(17) . 2_767
O1 Eu01 Eu01 142.01(16) . 2_767
N4 Eu01 Eu01 132.0(2) . 2_767
O7 Eu01 Eu01 124.5(2) . 2_767
O4 Eu01 Eu01 35.26(10) . 2_767
C1 Eu01 Eu01 132.17(17) . 2_767
C5 Eu01 Eu01 60.76(15) . 2_767
C1 O1 Eu01 93.4(4) . .
C1 O2 Eu01 94.0(5) . .
C5 O3 Eu01 101.1(4) . .
C5 O4 Eu01 161.9(5) . 2_767
C5 O4 Eu01 88.5(4) . .
Eu01 O4 Eu01 103.84(17) 2_767 .
C9 O5 Eu01 136.6(5) . .
C9 O6 Eu01 138.5(5) 2_767 .
C16 O7 Eu01 117.0(9) . .
C13 N4 C15 103.1(11) . .
C13 N4 Eu01 120.2(9) . .
C15 N4 Eu01 136.0(8) . .
C15 N5 C14 110.1(14) . .
O2 C1 O1 119.4(7) . .
O2 C1 C2 119.8(7) . .
O1 C1 C2 120.7(7) . .
O2 C1 Eu01 59.6(4) . .
O1 C1 Eu01 60.1(4) . .
C2 C1 Eu01 171.9(7) . .
C4 C2 C3 120.1(8) . .
C4 C2 C1 119.6(8) . .
C3 C2 C1 120.2(8) . .
C2 C3 C4 121.7(10) . 2_656
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 2_656 .
C2 C4 C3 118.1(9) . 2_656
C2 C4 N1 123.2(14) . .
C3 C4 N1 118.4(14) 2_656 .
O3 C5 O4 119.2(7) . .
O3 C5 C6 121.4(7) . .
O4 C5 C6 119.2(7) . .
O3 C5 Eu01 54.0(4) . .
O4 C5 Eu01 65.5(4) . .
C6 C5 Eu01 175.1(5) . .
C8 C6 C7 119.5(8) . .
C8 C6 C5 120.1(7) . .
C7 C6 C5 120.4(8) . .
C6 C7 C8 118.5(9) . 2_867
C6 C7 N2 121.4(18) . .
C8 C7 N2 120.0(19) 2_867 .
C6 C8 C7 122.0(9) . 2_867
C6 C8 H8 119.0 . .
C7 C8 H8 119.0 2_867 .
O6 C9 O5 126.5(7) 2_767 .
O6 C9 C10 118.0(7) 2_767 .
O5 C9 C10 115.5(7) . .
C11 C10 C12 119.0(8) . .
C11 C10 C9 120.7(7) . .
C12 C10 C9 120.2(8) . .
C10 C11 C12 121.8(8) . 2_777
C10 C11 H11 119.1 . .
C12 C11 H11 119.1 2_777 .
C10 C12 C11 119.1(9) . 2_777
C10 C12 N3 120.7(14) . .
C11 C12 N3 118.3(14) 2_777 .
N4 C13 C14 115.1(15) . .
N4 C13 C16 117.1(15) . .
C14 C13 C16 127.9(17) . .
C13 C14 N5 101.1(14) . .
C13 C14 H14 129.5 . .
N5 C14 H14 129.5 . .
N5 C15 N4 110.6(14) . .
N5 C15 H15 124.7 . .
N4 C15 H15 124.7 . .
O7 C16 C13 120.7(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu01 O5 2.356(5) .
Eu01 O4 2.359(5) 2_767
Eu01 O6 2.369(5) .
Eu01 O3 2.422(5) .
Eu01 O2 2.458(6) .
Eu01 O1 2.468(5) .
Eu01 N4 2.515(8) .
Eu01 O7 2.590(10) .
Eu01 O4 2.675(5) .
Eu01 C1 2.842(7) .
Eu01 C5 2.938(7) .
Eu01 Eu01 3.9665(8) 2_767
O1 C1 1.269(9) .
O2 C1 1.264(9) .
O3 C5 1.262(9) .
O4 C5 1.286(8) .
O4 Eu01 2.359(5) 2_767
O5 C9 1.255(10) .
O6 C9 1.228(10) 2_767
O7 C16 1.344(17) .
N1 C4 1.452(5) .
N2 C7 1.449(5) .
N3 C12 1.52(3) .
N4 C13 1.377(19) .
N4 C15 1.399(16) .
N5 C15 1.373(18) .
N5 C14 1.428(19) .
C1 C2 1.493(11) .
C2 C4 1.370(13) .
C2 C3 1.379(13) .
C3 C4 1.400(13) 2_656
C3 H3 0.9300 .
C4 C3 1.400(13) 2_656
C5 C6 1.480(10) .
C6 C8 1.334(12) .
C6 C7 1.363(12) .
C7 C8 1.412(14) 2_867
C8 C7 1.412(14) 2_867
C8 H8 0.9300 .
C9 O6 1.228(10) 2_767
C9 C10 1.539(10) .
C10 C11 1.347(12) .
C10 C12 1.351(12) .
C11 C12 1.368(13) 2_777
C11 H11 0.9300 .
C12 C11 1.368(13) 2_777
C13 C14 1.41(2) .
C13 C16 1.42(2) .
C14 H14 0.9300 .
C15 H15 0.9300 .
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 -0.160 0.000 0.340 428 62 ' '
