#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:27:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/53/7235359.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_7235359
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         'C44 H28 Eu2 N9 O14'
_chemical_formula_sum            'C44 H28 Eu2 N9 O14'
_chemical_formula_weight         1210.67
_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                91.931(9)
_cell_angle_beta                 108.443(10)
_cell_angle_gamma                109.729(10)
_cell_formula_units_Z            1
_cell_length_a                   10.3363(12)
_cell_length_b                   11.2395(13)
_cell_length_c                   11.7729(13)
_cell_measurement_reflns_used    3265
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4451
_cell_measurement_theta_min      3.2715
_cell_volume                     1206.1(3)
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7428
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    2.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75009
_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    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             593
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.528
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4228
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0507
_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)+(0.0881P)²+4.1916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                3774
_reflns_number_total             4228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta14489e2.cif
_cod_data_source_block           EuN-BDC-bzIm
_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        1206.1(2)
_cod_database_code               7235359
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
C1 C 0.3110(11) 0.7590(9) 0.8418(8) 0.056(2) Uani 1 1 d .
C2 C 0.4080(11) 0.8840(9) 0.9229(8) 0.058(2) Uani 1 1 d U
C3 C 0.3762(14) 0.9228(12) 1.0194(11) 0.086(4) Uani 1 1 d U
H3 H 0.2924 0.8715 1.0329 0.103 Uiso 1 1 calc R
C4 C 0.5326(14) 0.9620(12) 0.9021(12) 0.091(4) Uani 1 1 d DU
C5 C -0.2055(8) 0.5010(8) 0.5815(8) 0.0445(18) Uani 1 1 d U
C6 C -0.3572(8) 0.5004(8) 0.5407(7) 0.0428(17) Uani 1 1 d U
C7 C -0.3961(9) 0.5788(9) 0.6057(8) 0.053(2) Uani 1 1 d DU
C8 C -0.4629(9) 0.4205(9) 0.4362(8) 0.054(2) Uani 1 1 d .
H8 H -0.4386 0.3653 0.3935 0.065 Uiso 1 1 calc R
C9 C 0.0268(10) 0.7528(7) 0.5002(8) 0.050(2) Uani 1 1 d U
C10 C 0.0158(11) 0.8806(8) 0.5019(8) 0.056(2) Uani 1 1 d U
C11 C -0.0082(15) 0.9343(9) 0.3948(9) 0.074(3) Uani 1 1 d U
H11 H -0.0114 0.8910 0.3247 0.088 Uiso 1 1 calc R
C12 C 0.0271(14) 0.9502(9) 0.6085(8) 0.073(3) Uani 1 1 d DU
C13 C 0.4359(16) 0.479(2) 0.819(3) 0.140(6) Uani 0.50 1 d PDU
C13A C 0.329(5) 0.373(4) 0.726(4) 0.143(6) Uani 0.50 1 d PU
C14 C 0.633(2) 0.420(2) 0.873(2) 0.170(5) Uani 1 1 d DU
H14A H 0.6734 0.3561 0.8650 0.254 Uiso 1 1 calc R
H14B H 0.6413 0.4370 0.9563 0.254 Uiso 1 1 calc R
H14C H 0.6853 0.4970 0.8494 0.254 Uiso 1 1 calc R
C15 C 0.460(3) 0.265(2) 0.714(2) 0.171(6) Uani 1 1 d DU
H15A H 0.5253 0.2233 0.7535 0.257 Uiso 1 1 calc R
H15B H 0.4822 0.2947 0.6439 0.257 Uiso 1 1 calc R
H15C H 0.3608 0.2058 0.6886 0.257 Uiso 1 1 calc R
C16 C -0.0179(12) 0.4363(14) 0.9120(12) 0.146(5) Uani 1 1 d DU
H16 H -0.0625 0.4960 0.8939 0.176 Uiso 1 1 calc R
C17 C 0.0474(15) 0.2905(15) 1.0035(13) 0.159(5) Uani 1 1 d DU
C18 C 0.1013(13) 0.3225(9) 0.9095(12) 0.139(4) Uani 1 1 d DU
C19 C 0.1869(16) 0.2559(16) 0.8917(18) 0.159(5) Uani 1 1 d DU
H19 H 0.2273 0.2722 0.8310 0.191 Uiso 1 1 calc R
C20 C 0.212(2) 0.1653(18) 0.9640(18) 0.175(6) Uani 1 1 d DU
H20 H 0.2687 0.1197 0.9530 0.210 Uiso 1 1 calc R
C21 C 0.150(2) 0.146(2) 1.054(2) 0.202(7) Uani 1 1 d DU
H21 H 0.1688 0.0851 1.1010 0.243 Uiso 1 1 calc R
C22 C 0.062(2) 0.2038(17) 1.0837(17) 0.178(6) Uani 1 1 d DU
H22 H 0.0225 0.1878 1.1447 0.214 Uiso 1 1 calc R
N1 N 0.572(3) 0.946(3) 0.7962(19) 0.122(6) Uani 0.50 1 d PDU
N2 N -0.2927(16) 0.665(2) 0.7146(15) 0.090(7) Uani 0.50 1 d PDU
N3 N 0.040(2) 0.901(2) 0.7220(13) 0.086(4) Uani 0.50 1 d PDU
N4 N 0.4794(19) 0.3732(17) 0.7966(16) 0.151(5) Uani 1 1 d DU
N5 N 0.0633(10) 0.4136(8) 0.8499(8) 0.075(2) Uani 1 1 d DU
N6 N -0.0301(16) 0.3667(15) 1.0024(15) 0.164(5) Uani 1 1 d DU
O1 O 0.1951(8) 0.6952(6) 0.8593(6) 0.0634(18) Uani 1 1 d .
O2 O 0.3438(7) 0.7201(7) 0.7582(7) 0.070(2) Uani 1 1 d .
O3 O -0.1298(6) 0.5295(6) 0.6910(5) 0.0535(15) Uani 1 1 d .
O4 O 0.1572(6) 0.5310(5) 0.4972(5) 0.0467(13) Uani 1 1 d .
O5 O 0.0127(8) 0.3143(6) 0.6004(5) 0.0606(17) Uani 1 1 d .
O6 O 0.0700(7) 0.7163(5) 0.6011(5) 0.0499(14) Uani 1 1 d .
O7 O 0.3059(9) 0.4613(8) 0.7592(9) 0.089(3) Uani 1 1 d D
Eu01 Eu 0.10605(4) 0.53368(3) 0.67894(3) 0.03615(18) 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 120.9(8) . .
O2 C1 C2 120.8(10) . .
O1 C1 C2 118.3(9) . .
O2 C1 Eu01 61.6(4) . .
O1 C1 Eu01 59.6(4) . .
C2 C1 Eu01 174.2(6) . .
C3 C2 C4 119.1(9) . .
C3 C2 C1 120.6(10) . .
C4 C2 C1 120.3(10) . .
C2 C3 C4 121.5(12) . 2_677
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 2_677 .
C2 C4 C3 119.5(11) . 2_677
C2 C4 N1 126.5(15) . .
C3 C4 N1 113.5(16) 2_677 .
O3 C5 O4 121.4(7) . 2_566
O3 C5 C6 119.7(8) . .
O4 C5 C6 118.8(7) 2_566 .
O3 C5 Eu01 55.9(4) . .
O4 C5 Eu01 65.9(4) 2_566 .
C6 C5 Eu01 173.0(6) . .
C7 C6 C8 118.7(7) . .
C7 C6 C5 120.9(7) . .
C8 C6 C5 120.3(7) . .
C6 C7 C8 119.9(7) . 2_466
C6 C7 N2 122.3(10) . .
C8 C7 N2 117.8(10) 2_466 .
C7 C8 C6 121.4(7) 2_466 .
C7 C8 H8 119.3 2_466 .
C6 C8 H8 119.3 . .
O5 C9 O6 124.2(7) 2_566 .
O5 C9 C10 118.2(8) 2_566 .
O6 C9 C10 117.6(8) . .
C11 C10 C12 118.6(8) . .
C11 C10 C9 119.8(9) . .
C12 C10 C9 121.7(8) . .
C12 C11 C10 121.3(9) 2_576 .
C12 C11 H11 119.3 2_576 .
C10 C11 H11 119.3 . .
C11 C12 C10 120.1(9) 2_576 .
C11 C12 N3 115.9(12) 2_576 .
C10 C12 N3 123.6(12) . .
O7 C13 N4 113.9(15) . .
O7 C13 C13A 51(2) . .
N4 C13 C13A 63(2) . .
O7 C13A C13 55(2) . .
O7 C13A N4 114(3) . .
C13 C13A N4 58.6(17) . .
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 N6 115.8(15) . .
N5 C16 H16 122.1 . .
N6 C16 H16 122.1 . .
N6 C17 C22 124.5(19) . .
N6 C17 C18 103.2(16) . .
C22 C17 C18 132.2(18) . .
N5 C18 C19 129.9(16) . .
N5 C18 C17 115.5(14) . .
C19 C18 C17 114.6(15) . .
C20 C19 C18 120(2) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C19 C20 C21 117(3) . .
C19 C20 H20 121.5 . .
C21 C20 H20 121.5 . .
C22 C21 C20 130(3) . .
C22 C21 H21 115.0 . .
C20 C21 H21 115.0 . .
C17 C22 C21 106(2) . .
C17 C22 H22 127.1 . .
C21 C22 H22 127.1 . .
C13 N4 C14 102.4(14) . .
C13 N4 C15 149(2) . .
C14 N4 C15 105.0(18) . .
C13 N4 C13A 59(2) . .
C14 N4 C13A 160(2) . .
C15 N4 C13A 92(2) . .
C16 N5 C18 99.1(13) . .
C16 N5 Eu01 121.9(10) . .
C18 N5 Eu01 139.1(10) . .
C16 N6 C17 106.5(17) . .
C1 O1 Eu01 94.2(5) . .
C1 O2 Eu01 92.4(6) . .
C5 O3 Eu01 99.5(5) . .
C5 O4 Eu01 157.9(5) 2_566 .
C5 O4 Eu01 88.4(4) 2_566 2_566
Eu01 O4 Eu01 104.35(19) . 2_566
C9 O5 Eu01 137.2(6) 2_566 .
C9 O6 Eu01 139.6(5) . .
C13A O7 C13 73(2) . .
C13A O7 Eu01 132(2) . .
C13 O7 Eu01 152.8(11) . .
O5 Eu01 O4 76.5(2) . .
O5 Eu01 O6 134.3(2) . .
O4 Eu01 O6 75.7(2) . .
O5 Eu01 O7 74.2(3) . .
O4 Eu01 O7 85.5(3) . .
O6 Eu01 O7 137.8(3) . .
O5 Eu01 O1 146.5(2) . .
O4 Eu01 O1 134.0(2) . .
O6 Eu01 O1 75.5(2) . .
O7 Eu01 O1 92.4(3) . .
O5 Eu01 O3 93.6(2) . .
O4 Eu01 O3 124.23(19) . .
O6 Eu01 O3 73.5(2) . .
O7 Eu01 O3 144.9(3) . .
O1 Eu01 O3 79.8(2) . .
O5 Eu01 O2 140.3(2) . .
O4 Eu01 O2 84.7(2) . .
O6 Eu01 O2 71.2(2) . .
O7 Eu01 O2 69.7(3) . .
O1 Eu01 O2 52.2(2) . .
O3 Eu01 O2 125.6(2) . .
O5 Eu01 N5 73.5(2) . .
O4 Eu01 N5 146.6(2) . .
O6 Eu01 N5 136.9(3) . .
O7 Eu01 N5 72.6(3) . .
O1 Eu01 N5 73.3(2) . .
O3 Eu01 N5 72.4(3) . .
O2 Eu01 N5 109.8(3) . .
O5 Eu01 O4 69.6(2) . 2_566
O4 Eu01 O4 75.65(19) . 2_566
O6 Eu01 O4 68.79(19) . 2_566
O7 Eu01 O4 142.1(3) . 2_566
O1 Eu01 O4 124.4(2) . 2_566
O3 Eu01 O4 50.17(18) . 2_566
O2 Eu01 O4 138.5(2) . 2_566
N5 Eu01 O4 106.6(2) . 2_566
O5 Eu01 C1 154.5(2) . .
O4 Eu01 C1 109.1(3) . .
O6 Eu01 C1 70.1(2) . .
O7 Eu01 C1 81.3(3) . .
O1 Eu01 C1 26.2(3) . .
O3 Eu01 C1 102.5(3) . .
O2 Eu01 C1 26.1(3) . .
N5 Eu01 C1 92.5(3) . .
O4 Eu01 C1 135.8(2) 2_566 .
O5 Eu01 C5 82.8(2) . .
O4 Eu01 C5 100.1(2) . .
O6 Eu01 C5 67.4(2) . .
O7 Eu01 C5 154.4(3) . .
O1 Eu01 C5 101.1(2) . .
O3 Eu01 C5 24.6(2) . .
O2 Eu01 C5 135.4(2) . .
N5 Eu01 C5 90.4(3) . .
O4 Eu01 C5 25.7(2) 2_566 .
C1 Eu01 C5 119.3(3) . .
O5 Eu01 Eu01 68.10(15) . 2_566
O4 Eu01 Eu01 40.69(13) . 2_566
O6 Eu01 Eu01 67.10(13) . 2_566
O7 Eu01 Eu01 119.0(2) . 2_566
O1 Eu01 Eu01 142.22(17) . 2_566
O3 Eu01 Eu01 84.36(14) . 2_566
O2 Eu01 Eu01 116.7(2) . 2_566
N5 Eu01 Eu01 133.29(19) . 2_566
O4 Eu01 Eu01 34.96(12) 2_566 2_566
C1 Eu01 Eu01 132.5(2) . 2_566
C5 Eu01 Eu01 59.84(17) . 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.248(12) .
C1 O1 1.256(12) .
C1 C2 1.497(12) .
C1 Eu01 2.839(8) .
C2 C3 1.375(16) .
C2 C4 1.393(17) .
C3 C4 1.401(15) 2_677
C3 H3 0.9300 .
C4 C3 1.401(15) 2_677
C4 N1 1.452(5) .
C5 O3 1.241(10) .
C5 O4 1.277(10) 2_566
C5 C6 1.484(11) .
C5 Eu01 2.943(8) .
C6 C7 1.383(11) .
C6 C8 1.388(11) .
C7 C8 1.386(12) 2_466
C7 N2 1.442(5) .
C8 C7 1.386(12) 2_466
C8 H8 0.9300 .
C9 O5 1.250(10) 2_566
C9 O6 1.264(10) .
C9 C10 1.479(11) .
C10 C11 1.404(14) .
C10 C12 1.407(13) .
C11 C12 1.377(13) 2_576
C11 H11 0.9300 .
C12 C11 1.377(13) 2_576
C12 N3 1.448(5) .
C13 O7 1.248(5) .
C13 N4 1.449(5) .
C13 C13A 1.45(5) .
C13A O7 1.18(5) .
C13A N4 1.51(5) .
C14 N4 1.451(5) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 N4 1.451(5) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 N5 1.351(5) .
C16 N6 1.354(5) .
C16 H16 0.9300 .
C17 N6 1.354(5) .
C17 C22 1.391(5) .
C17 C18 1.396(5) .
C18 N5 1.356(5) .
C18 C19 1.394(5) .
C19 C20 1.388(5) .
C19 H19 0.9300 .
C20 C21 1.393(5) .
C20 H20 0.9300 .
C21 C22 1.392(5) .
C21 H21 0.9300 .
C22 H22 0.9300 .
N5 Eu01 2.532(10) .
O1 Eu01 2.455(6) .
O2 Eu01 2.498(6) .
O3 Eu01 2.471(6) .
O4 C5 1.277(10) 2_566
O4 Eu01 2.362(6) .
O4 Eu01 2.688(6) 2_566
O5 C9 1.250(10) 2_566
O5 Eu01 2.354(6) .
O6 Eu01 2.371(5) .
O7 Eu01 2.402(7) .
Eu01 O4 2.688(6) 2_566
Eu01 Eu01 3.9940(9) 2_566
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 0.500 1.000 0.500 166 28 ' '
