#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:27:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/53/7235379.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_7235379
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         'C21 H12 Eu N3 O7'
_chemical_formula_sum            'C21 H12 Eu N3 O7'
_chemical_formula_weight         570.30
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.057(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.6032(8)
_cell_length_b                   14.3668(7)
_cell_length_c                   12.8150(5)
_cell_measurement_reflns_used    4352
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.1546
_cell_measurement_theta_min      3.1695
_cell_volume                     5130.0(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9363
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    17.862
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33875
_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    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.221
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4562
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1058P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                4011
_reflns_number_total             4562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta14489e2.cif
_cod_data_source_block           UCY-8-mIma
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_sg_symbol_H-M      'C 2/c'
_cod_database_code               7235379
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
O1 O 0.39032(14) 0.1692(3) 0.4905(4) 0.0549(12) Uani 1 1 d .
O2 O 0.38291(15) 0.3164(4) 0.5300(4) 0.0550(11) Uani 1 1 d .
O3 O 0.29328(12) 0.0652(3) 0.4654(3) 0.0429(9) Uani 1 1 d .
O4 O 0.27073(12) 0.3464(3) 0.5396(3) 0.0383(8) Uani 1 1 d .
O5 O 0.30085(13) 0.2522(3) 0.3712(3) 0.0445(9) Uani 1 1 d .
O6 O 0.22879(14) 0.3205(3) 0.3186(3) 0.0470(10) Uani 1 1 d .
O7 O 0.3635(3) 0.2775(5) 0.7282(6) 0.0890(19) Uani 1 1 d DU
N1 N 0.40545(18) 0.4142(4) 0.1502(5) 0.0572(15) Uani 1 1 d .
N2 N 0.3590(2) 0.0858(6) 0.6809(6) 0.0862(18) Uani 1 1 d DU
N3 N 0.3683(5) -0.0281(9) 0.8239(9) 0.138(3) Uani 1 1 d DU
C1 C 0.4041(2) 0.2528(5) 0.4941(5) 0.0472(14) Uani 1 1 d .
C2 C 0.4479(2) 0.2756(5) 0.4512(6) 0.0469(15) Uani 1 1 d .
C3 C 0.4745(3) 0.2058(5) 0.4203(9) 0.071(3) Uani 1 1 d .
H3 H 0.4638 0.1446 0.4200 0.086 Uiso 1 1 calc R
C4 C 0.4836(3) 0.2243(5) 0.1100(9) 0.076(3) Uani 1 1 d .
H4 H 0.4654 0.1759 0.1283 0.091 Uiso 1 1 calc R
C5 C 0.4683(2) 0.3162(6) 0.1133(6) 0.0573(17) Uani 1 1 d .
C6 C 0.4968(3) 0.3885(6) 0.0879(6) 0.065(2) Uani 1 1 d .
H6 H 0.4873 0.4501 0.0916 0.078 Uiso 1 1 calc R
C7 C 0.4617(2) 0.3684(6) 0.4422(7) 0.0636(19) Uani 1 1 d .
H7 H 0.4424 0.4164 0.4568 0.076 Uiso 1 1 calc R
C8 C 0.4217(2) 0.3338(5) 0.1420(6) 0.0568(17) Uani 1 1 d D
C9 C 0.24850(18) 0.0788(4) 0.4368(4) 0.0365(11) Uani 1 1 d .
C10 C 0.28256(18) 0.5045(4) 0.1233(4) 0.0362(11) Uani 1 1 d .
C11 C 0.32996(19) 0.4954(5) 0.1146(5) 0.0486(15) Uani 1 1 d .
H11 H 0.3429 0.5376 0.0740 0.058 Uiso 1 1 calc R
C12 C 0.35786(19) 0.4227(4) 0.1672(6) 0.0488(15) Uani 1 1 d .
C13 C 0.33942(19) 0.3645(4) 0.2338(5) 0.0456(14) Uani 1 1 d .
H13 H 0.3588 0.3186 0.2726 0.055 Uiso 1 1 calc R
C14 C 0.29245(18) 0.3736(4) 0.2436(4) 0.0367(11) Uani 1 1 d .
C15 C 0.26347(17) 0.4429(4) 0.1869(4) 0.0375(11) Uani 1 1 d .
H15 H 0.2316 0.4481 0.1913 0.045 Uiso 1 1 calc R
C16 C 0.27274(19) 0.3110(4) 0.3178(5) 0.0391(12) Uani 1 1 d .
C17 C 0.3739(6) 0.1154(7) 0.7845(7) 0.132(3) Uani 1 1 d DU
C18 C 0.3827(6) 0.0552(9) 0.8691(9) 0.142(3) Uani 1 1 d DU
C19 C 0.3539(5) -0.0006(8) 0.7202(9) 0.134(3) Uani 1 1 d DU
H19 H 0.3392 -0.0453 0.6712 0.160 Uiso 1 1 calc R
C20 C 0.3997(7) 0.0546(14) 0.9890(9) 0.170(4) Uani 1 1 d DU
H20A H 0.3991 -0.0079 1.0150 0.255 Uiso 1 1 calc R
H20B H 0.3790 0.0930 1.0200 0.255 Uiso 1 1 calc R
H20C H 0.4319 0.0784 1.0084 0.255 Uiso 1 1 calc R
C21 C 0.3758(7) 0.2198(7) 0.7981(10) 0.132(3) Uani 1 1 d DU
Eu1 Eu 0.318254(9) 0.21129(2) 0.55582(2) 0.03027(16) Uani 1 1 d .
H16 H 0.403(2) 0.280(3) 0.152(5) 0.036 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 '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
C1 O1 Eu1 91.8(4) . .
C1 O2 Eu1 92.4(4) . .
C9 O3 Eu1 100.0(3) . .
C9 O4 Eu1 161.3(4) 7_556 .
C9 O4 Eu1 87.3(3) 7_556 7_556
Eu1 O4 Eu1 104.72(13) . 7_556
C16 O5 Eu1 132.2(4) . .
C16 O6 Eu1 134.7(4) . 7_556
C21 O7 Eu1 113.7(8) . .
C8 N1 C12 118.3(6) . .
C19 N2 C17 87.7(9) . .
C19 N2 Eu1 144.7(8) . .
C17 N2 Eu1 113.1(7) . .
C18 N3 C19 99.0(11) . .
O2 C1 O1 122.8(6) . .
O2 C1 C2 119.2(6) . .
O1 C1 C2 118.0(6) . .
O2 C1 Eu1 61.4(3) . .
O1 C1 Eu1 61.5(3) . .
C2 C1 Eu1 175.2(5) . .
C3 C2 C7 119.3(6) . .
C3 C2 C1 120.3(6) . .
C7 C2 C1 120.4(6) . .
C4 C3 C2 121.2(7) 2_655 .
C4 C3 H3 119.4 2_655 .
C2 C3 H3 119.4 . .
C3 C4 C5 119.7(7) 2_655 .
C3 C4 H4 120.2 2_655 .
C5 C4 H4 120.2 . .
C4 C5 C6 119.3(6) . .
C4 C5 C8 118.4(7) . .
C6 C5 C8 122.3(7) . .
C7 C6 C5 120.0(7) 2_655 .
C7 C6 H6 120.0 2_655 .
C5 C6 H6 120.0 . .
C6 C7 C2 120.3(7) 2_655 .
C6 C7 H7 119.8 2_655 .
C2 C7 H7 119.8 . .
N1 C8 C5 123.2(7) . .
N1 C8 H16 120(4) . .
C5 C8 H16 117(4) . .
O3 C9 O4 121.7(5) . 7_556
O3 C9 C10 119.1(5) . 4_545
O4 C9 C10 119.3(4) 7_556 4_545
O3 C9 Eu1 54.8(3) . .
O4 C9 Eu1 66.9(3) 7_556 .
C10 C9 Eu1 173.8(4) 4_545 .
C11 C10 C15 120.3(5) . .
C11 C10 C9 120.3(5) . 4
C15 C10 C9 119.4(4) . 4
C10 C11 C12 119.6(5) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C13 C12 C11 119.7(5) . .
C13 C12 N1 123.5(5) . .
C11 C12 N1 116.8(5) . .
C14 C13 C12 120.8(5) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C13 C14 C15 119.8(5) . .
C13 C14 C16 120.6(5) . .
C15 C14 C16 119.5(5) . .
C10 C15 C14 119.6(5) . .
C10 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
O5 C16 O6 125.6(5) . .
O5 C16 C14 117.4(5) . .
O6 C16 C14 117.0(5) . .
N2 C17 C18 122.4(10) . .
N2 C17 C21 114.6(10) . .
C18 C17 C21 122.8(9) . .
N2 C17 C19 46.0(5) . .
C18 C17 C19 76.8(7) . .
C21 C17 C19 157.9(10) . .
N3 C18 C17 103.7(10) . .
N3 C18 C20 115.4(12) . .
C17 C18 C20 140.7(13) . .
N2 C19 N3 126.4(11) . .
N2 C19 C17 46.3(5) . .
N3 C19 C17 80.5(8) . .
N2 C19 H19 116.8 . .
N3 C19 H19 116.8 . .
C17 C19 H19 161.8 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O7 C21 C17 126.6(12) . .
O7 C21 Eu1 45.8(6) . .
C17 C21 Eu1 81.4(7) . .
O4 Eu1 O6 79.23(15) . 7_556
O4 Eu1 O5 73.83(14) . .
O6 Eu1 O5 134.54(13) 7_556 .
O4 Eu1 O3 124.75(13) . .
O6 Eu1 O3 90.37(16) 7_556 .
O5 Eu1 O3 76.44(16) . .
O4 Eu1 O2 85.34(14) . .
O6 Eu1 O2 140.27(16) 7_556 .
O5 Eu1 O2 73.14(16) . .
O3 Eu1 O2 127.88(14) . .
O4 Eu1 O1 133.04(14) . .
O6 Eu1 O1 146.17(16) 7_556 .
O5 Eu1 O1 74.13(15) . .
O3 Eu1 O1 78.72(14) . .
O2 Eu1 O1 52.83(15) . .
O4 Eu1 O7 86.4(2) . .
O6 Eu1 O7 74.4(2) 7_556 .
O5 Eu1 O7 137.7(2) . .
O3 Eu1 O7 142.61(19) . .
O2 Eu1 O7 68.2(2) . .
O1 Eu1 O7 95.0(2) . .
O4 Eu1 N2 145.4(2) . .
O6 Eu1 N2 71.4(2) 7_556 .
O5 Eu1 N2 140.6(2) . .
O3 Eu1 N2 74.3(2) . .
O2 Eu1 N2 105.7(2) . .
O1 Eu1 N2 74.8(2) . .
O7 Eu1 N2 68.6(2) . .
O4 Eu1 O4 75.28(13) . 7_556
O6 Eu1 O4 67.96(14) 7_556 7_556
O5 Eu1 O4 70.14(13) . 7_556
O3 Eu1 O4 51.00(11) . 7_556
O2 Eu1 O4 141.94(16) . 7_556
O1 Eu1 O4 123.12(15) . 7_556
O7 Eu1 O4 140.5(2) . 7_556
N2 Eu1 O4 108.9(2) . 7_556
O4 Eu1 C1 108.94(17) . .
O6 Eu1 C1 154.31(17) 7_556 .
O5 Eu1 C1 70.57(16) . .
O3 Eu1 C1 103.36(17) . .
O2 Eu1 C1 26.18(19) . .
O1 Eu1 C1 26.69(19) . .
O7 Eu1 C1 81.7(2) . .
N2 Eu1 C1 91.3(2) . .
O4 Eu1 C1 137.23(16) 7_556 .
O4 Eu1 C9 100.28(14) . .
O6 Eu1 C9 78.62(15) 7_556 .
O5 Eu1 C9 71.18(15) . .
O3 Eu1 C9 25.22(14) . .
O2 Eu1 C9 140.54(15) . .
O1 Eu1 C9 100.80(15) . .
O7 Eu1 C9 150.5(2) . .
N2 Eu1 C9 91.7(2) . .
O4 Eu1 C9 25.79(13) 7_556 .
C1 Eu1 C9 121.89(17) . .
O4 Eu1 C21 102.5(3) . .
O6 Eu1 C21 65.8(4) 7_556 .
O5 Eu1 C21 155.5(3) . .
O3 Eu1 C21 122.2(2) . .
O2 Eu1 C21 82.5(3) . .
O1 Eu1 C21 93.0(4) . .
O7 Eu1 C21 20.5(2) . .
N2 Eu1 C21 48.8(2) . .
O4 Eu1 C21 133.2(4) 7_556 .
C1 Eu1 C21 88.5(4) . .
C9 Eu1 C21 132.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.261(9) .
O1 Eu1 2.469(4) .
O2 C1 1.240(8) .
O2 Eu1 2.467(4) .
O3 C9 1.265(6) .
O3 Eu1 2.426(4) .
O4 C9 1.274(7) 7_556
O4 Eu1 2.352(4) .
O4 Eu1 2.693(4) 7_556
O5 C16 1.257(7) .
O5 Eu1 2.379(4) .
O6 C16 1.267(7) .
O6 Eu1 2.364(4) 7_556
O7 C21 1.213(5) .
O7 Eu1 2.483(7) .
N1 C8 1.259(9) .
N1 C12 1.432(7) .
N2 C19 1.359(5) .
N2 C17 1.367(5) .
N2 Eu1 2.517(7) .
N3 C18 1.353(5) .
N3 C19 1.358(5) .
C1 C2 1.516(8) .
C1 Eu1 2.807(6) .
C2 C3 1.369(10) .
C2 C7 1.402(10) .
C3 C4 1.368(11) 2_655
C3 H3 0.9300 .
C4 C3 1.368(11) 2_655
C4 C5 1.395(11) .
C4 H4 0.9300 .
C5 C6 1.404(10) .
C5 C8 1.480(8) .
C6 C7 1.359(9) 2_655
C6 H6 0.9300 .
C7 C6 1.359(9) 2_655
C7 H7 0.9300 .
C8 H16 0.96(2) .
C9 O4 1.274(7) 7_556
C9 C10 1.488(8) 4_545
C9 Eu1 2.925(5) .
C10 C11 1.391(7) .
C10 C15 1.395(8) .
C10 C9 1.488(8) 4
C11 C12 1.392(8) .
C11 H11 0.9300 .
C12 C13 1.382(8) .
C13 C14 1.383(7) .
C13 H13 0.9300 .
C14 C15 1.391(7) .
C14 C16 1.508(8) .
C15 H15 0.9300 .
C17 C18 1.365(5) .
C17 C21 1.511(5) .
C17 C19 1.889(16) .
C18 C20 1.503(5) .
C19 H19 0.9300 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 Eu1 3.171(12) .
Eu1 O6 2.364(4) 7_556
Eu1 O4 2.693(4) 7_556
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 0.195 0.250 0.054 840 316 ' '
2 0.695 0.750 0.055 832 315 ' '
