#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:27:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/53/7235377.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_7235377
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         'C19 H11 Eu N3 O7, C2 H N4, O'
_chemical_formula_sum            'C21 H12 Eu N7 O8'
_chemical_formula_weight         642.35
_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                 95.185(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.7931(10)
_cell_length_b                   12.7929(10)
_cell_length_c                   13.7893(7)
_cell_measurement_reflns_used    3430
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.1884
_cell_measurement_theta_min      3.2154
_cell_volume                     5234.2(5)
_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 (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9312
_diffrn_reflns_theta_full        66.98
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    17.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48779
_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    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.361
_refine_diff_density_min         -2.972
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4673
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0813
_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)+(0.1803P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2420
_reflns_number_gt                3940
_reflns_number_total             4673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta14489e2.cif
_cod_data_source_block           UCY-8-Im-atzH
_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               7235377
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
C1 C 0.1032(3) 0.7382(9) 0.0371(7) 0.038(2) Uani 1 1 d .
C2 C 0.0568(3) 0.7582(10) 0.0683(7) 0.044(2) Uani 1 1 d .
C3 C 0.0267(4) 0.6748(11) 0.0755(10) 0.057(3) Uani 1 1 d .
H3 H 0.0354 0.6067 0.0631 0.068 Uiso 1 1 calc R
C4 C -0.0165(4) 0.6957(10) 0.1016(10) 0.057(3) Uani 1 1 d .
H4 H -0.0363 0.6407 0.1086 0.069 Uiso 1 1 calc R
C5 C -0.0301(4) 0.7962(9) 0.1170(9) 0.050(3) Uani 1 1 d .
C6 C -0.0005(3) 0.8773(10) 0.1123(9) 0.058(3) Uani 1 1 d .
H6 H -0.0094 0.9449 0.1262 0.069 Uiso 1 1 calc R
C7 C 0.0433(4) 0.8586(11) 0.0864(9) 0.055(3) Uani 1 1 d .
H7 H 0.0632 0.9140 0.0815 0.066 Uiso 1 1 calc R
C8 C 0.4221(3) 0.3113(9) 0.1373(9) 0.048(3) Uani 1 1 d D
H16 H 0.405(4) 0.247(6) 0.154(9) 0.057 Uiso 1 1 d D
C9 C 0.2556(3) 0.5573(7) 0.0522(6) 0.0323(17) Uani 1 1 d .
C10 C 0.2853(3) 0.4864(7) 0.1120(6) 0.0317(17) Uani 1 1 d .
C11 C 0.3317(3) 0.4810(8) 0.1028(7) 0.038(2) Uani 1 1 d .
H11 H 0.3446 0.5251 0.0597 0.046 Uiso 1 1 calc R
C12 C 0.3584(3) 0.4097(8) 0.1581(7) 0.040(2) Uani 1 1 d .
C13 C 0.3398(3) 0.3481(8) 0.2264(7) 0.0349(19) Uani 1 1 d .
H13 H 0.3580 0.3018 0.2642 0.042 Uiso 1 1 calc R
C14 C 0.2937(3) 0.3546(7) 0.2392(6) 0.0329(18) Uani 1 1 d .
C15 C 0.2663(3) 0.4215(8) 0.1789(7) 0.0361(19) Uani 1 1 d .
H15 H 0.2354 0.4227 0.1834 0.043 Uiso 1 1 calc R
C16 C 0.2737(3) 0.7082(7) -0.1836(7) 0.0331(19) Uani 1 1 d .
C17 C 0.1124(4) 0.5299(10) -0.1807(9) 0.056(3) Uani 1 1 d .
H17 H 0.0869 0.5634 -0.1622 0.067 Uiso 1 1 calc R
C18 C 0.1128(4) 0.4550(11) -0.2526(10) 0.066(3) Uani 1 1 d .
H18 H 0.0881 0.4320 -0.2930 0.079 Uiso 1 1 calc R
C19 C 0.1801(3) 0.4764(8) -0.1862(8) 0.046(2) Uani 1 1 d .
H19 H 0.2110 0.4676 -0.1717 0.056 Uiso 1 1 calc R
C20 C 0.6879(8) 0.642(2) 0.1302(17) 0.116(4) Uani 1 1 d U
H20 H 0.6898 0.5779 0.1622 0.140 Uiso 1 1 calc R
C21 C 0.6642(10) 0.7938(17) 0.0662(19) 0.111(4) Uani 1 1 d U
N1 N 0.4048(2) 0.4032(7) 0.1430(6) 0.0421(19) Uani 1 1 d .
N2 N 0.1547(3) 0.5469(7) -0.1415(6) 0.0388(17) Uani 1 1 d .
N3 N 0.1552(3) 0.4218(8) -0.2532(7) 0.051(2) Uani 1 1 d .
N4 N 0.6516(8) 0.7149(14) 0.1266(15) 0.114(4) Uani 1 1 d U
N5 N 0.7216(8) 0.6893(14) 0.0727(16) 0.116(4) Uani 1 1 d U
N6 N 0.7043(7) 0.7671(17) 0.0340(14) 0.114(4) Uani 1 1 d U
N7 N 0.6351(7) 0.8759(16) 0.0440(13) 0.118(4) Uani 1 1 d U
O1 O 0.11637(19) 0.6465(6) 0.0298(5) 0.0396(14) Uani 1 1 d .
O2 O 0.1271(2) 0.8154(6) 0.0173(5) 0.0411(15) Uani 1 1 d .
O3 O 0.2149(2) 0.5360(5) 0.0348(4) 0.0359(13) Uani 1 1 d .
O4 O 0.27173(19) 0.6426(5) 0.0223(4) 0.0315(12) Uani 1 1 d .
O5 O 0.20194(19) 0.7265(5) 0.1361(4) 0.0316(12) Uani 1 1 d .
O6 O 0.2329(2) 0.6880(5) -0.1707(4) 0.0357(14) Uani 1 1 d .
O7 O 0.1414(2) 0.7755(6) -0.1744(5) 0.0464(16) Uani 1 1 d .
O8 O 0.0638(3) 0.8902(9) -0.1693(11) 0.098(4) Uani 1 1 d .
Eu1 Eu 0.186581(13) 0.69945(4) -0.03791(3) 0.0264(3) 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 0.0181 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
O1 C1 O2 122.2(8) . .
O1 C1 C2 119.2(10) . .
O2 C1 C2 118.6(10) . .
O1 C1 Eu1 60.6(4) . .
O2 C1 Eu1 61.7(4) . .
C2 C1 Eu1 175.1(7) . .
C7 C2 C3 119.8(9) . .
C7 C2 C1 120.1(11) . .
C3 C2 C1 120.1(11) . .
C4 C3 C2 119.0(12) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C5 C4 C3 120.9(12) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C6 C5 C4 120.1(10) . .
C6 C5 C8 122.9(10) . 3_455
C4 C5 C8 117.0(10) . 3_455
C5 C6 C7 120.1(11) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C2 C7 C6 119.9(12) . .
C2 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
N1 C8 C5 121.7(10) . 3_545
N1 C8 H16 122(8) . .
C5 C8 H16 116(8) 3_545 .
O3 C9 O4 120.9(8) . .
O3 C9 C10 120.1(8) . .
O4 C9 C10 118.9(7) . .
O3 C9 Eu1 54.6(5) . .
O4 C9 Eu1 66.6(4) . .
C10 C9 Eu1 169.9(5) . .
C15 C10 C11 119.5(8) . .
C15 C10 C9 118.5(7) . .
C11 C10 C9 122.0(8) . .
C12 C11 C10 120.3(8) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C13 C12 C11 120.1(8) . .
C13 C12 N1 121.5(9) . .
C11 C12 N1 118.4(8) . .
C12 C13 C14 120.6(8) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C13 C14 C15 119.1(8) . .
C13 C14 C16 120.9(8) . 6_566
C15 C14 C16 120.0(7) . 6_566
C10 C15 C14 120.3(7) . .
C10 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
O5 C16 O6 125.5(8) 7_565 .
O5 C16 C14 118.6(8) 7_565 6_565
O6 C16 C14 115.9(8) . 6_565
N2 C17 C18 109.6(10) . .
N2 C17 H17 125.2 . .
C18 C17 H17 125.2 . .
N3 C18 C17 107.1(10) . .
N3 C18 H18 126.5 . .
C17 C18 H18 126.5 . .
N3 C19 N2 111.3(9) . .
N3 C19 H19 124.3 . .
N2 C19 H19 124.3 . .
N4 C20 N5 105(2) . .
N4 C20 H20 127.3 . .
N5 C20 H20 127.3 . .
N6 C21 N7 132(2) . .
N6 C21 N4 108(2) . .
N7 C21 N4 119(3) . .
C8 N1 C12 117.6(9) . .
C17 N2 C19 104.5(9) . .
C17 N2 Eu1 129.7(7) . .
C19 N2 Eu1 124.4(6) . .
C19 N3 C18 107.3(9) . .
C21 N4 C20 105(2) . .
N6 N5 C20 107(2) . .
N5 N6 C21 114(2) . .
C1 O1 Eu1 93.2(5) . .
C1 O2 Eu1 91.8(6) . .
C9 O3 Eu1 100.8(6) . .
C9 O4 Eu1 155.3(6) . 7_565
C9 O4 Eu1 87.6(5) . .
Eu1 O4 Eu1 105.6(2) 7_565 .
C16 O5 Eu1 131.3(6) 7_565 .
C16 O6 Eu1 135.9(6) . .
O4 Eu1 O6 77.8(2) 7_565 .
O4 Eu1 O7 88.7(2) 7_565 .
O6 Eu1 O7 75.4(2) . .
O4 Eu1 O5 74.8(2) 7_565 .
O6 Eu1 O5 134.0(2) . .
O7 Eu1 O5 139.0(2) . .
O4 Eu1 O3 122.3(2) 7_565 .
O6 Eu1 O3 93.4(2) . .
O7 Eu1 O3 144.5(2) . .
O5 Eu1 O3 71.8(2) . .
O4 Eu1 O1 131.0(2) 7_565 .
O6 Eu1 O1 147.3(2) . .
O7 Eu1 O1 88.5(2) . .
O5 Eu1 O1 75.8(2) . .
O3 Eu1 O1 83.3(2) . .
O4 Eu1 O2 81.1(2) 7_565 .
O6 Eu1 O2 138.4(2) . .
O7 Eu1 O2 68.6(2) . .
O5 Eu1 O2 71.8(2) . .
O3 Eu1 O2 128.1(2) . .
O1 Eu1 O2 52.6(2) . .
O4 Eu1 N2 150.3(2) 7_565 .
O6 Eu1 N2 74.7(2) . .
O7 Eu1 N2 73.7(3) . .
O5 Eu1 N2 133.7(2) . .
O3 Eu1 N2 70.9(2) . .
O1 Eu1 N2 73.5(2) . .
O2 Eu1 N2 112.8(2) . .
O4 Eu1 O4 74.4(2) 7_565 .
O6 Eu1 O4 68.2(2) . .
O7 Eu1 O4 142.2(2) . .
O5 Eu1 O4 69.28(18) . .
O3 Eu1 O4 50.23(19) . .
O1 Eu1 O4 128.1(2) . .
O2 Eu1 O4 138.1(2) . .
N2 Eu1 O4 105.0(2) . .
O4 Eu1 C1 106.8(3) 7_565 .
O6 Eu1 C1 151.5(2) . .
O7 Eu1 C1 76.6(3) . .
O5 Eu1 C1 72.9(2) . .
O3 Eu1 C1 106.5(3) . .
O1 Eu1 C1 26.1(3) . .
O2 Eu1 C1 26.5(3) . .
N2 Eu1 C1 92.5(3) . .
O4 Eu1 C1 140.4(2) . .
O4 Eu1 C9 98.5(2) 7_565 .
O6 Eu1 C9 81.7(2) . .
O7 Eu1 C9 153.9(2) . .
O5 Eu1 C9 66.9(2) . .
O3 Eu1 C9 24.6(2) . .
O1 Eu1 C9 104.8(2) . .
O2 Eu1 C9 137.1(2) . .
N2 Eu1 C9 88.5(3) . .
O4 Eu1 C9 25.8(2) . .
C1 Eu1 C9 124.1(3) . .
O4 Eu1 Eu1 40.00(14) 7_565 7_565
O6 Eu1 Eu1 68.13(15) . 7_565
O7 Eu1 Eu1 120.95(19) . 7_565
O5 Eu1 Eu1 67.06(13) . 7_565
O3 Eu1 Eu1 83.49(14) . 7_565
O1 Eu1 Eu1 142.81(16) . 7_565
O2 Eu1 Eu1 113.99(17) . 7_565
N2 Eu1 Eu1 133.00(17) . 7_565
O4 Eu1 Eu1 34.42(13) . 7_565
C1 Eu1 Eu1 133.1(2) . 7_565
C9 Eu1 Eu1 59.08(17) . 7_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.244(13) .
C1 O2 1.261(13) .
C1 C2 1.505(11) .
C1 Eu1 2.820(8) .
C2 C7 1.376(18) .
C2 C3 1.404(17) .
C3 C4 1.392(15) .
C3 H3 0.9300 .
C4 C5 1.371(16) .
C4 H4 0.9300 .
C5 C6 1.367(17) .
C5 C8 1.486(14) 3_455
C6 C7 1.405(13) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 N1 1.289(14) .
C8 C5 1.486(14) 3_545
C8 H16 1.00(2) .
C9 O3 1.242(10) .
C9 O4 1.277(11) .
C9 C10 1.469(12) .
C9 Eu1 2.935(9) .
C10 C15 1.397(12) .
C10 C11 1.399(11) .
C11 C12 1.391(14) .
C11 H11 0.9300 .
C12 C13 1.383(13) .
C12 N1 1.419(10) .
C13 C14 1.402(11) .
C13 H13 0.9300 .
C14 C15 1.402(13) .
C14 C16 1.502(12) 6_566
C15 H15 0.9300 .
C16 O5 1.252(11) 7_565
C16 O6 1.269(11) .
C16 C14 1.501(12) 6_565
C17 N2 1.342(13) .
C17 C18 1.379(17) .
C17 H17 0.9300 .
C18 N3 1.335(16) .
C18 H18 0.9300 .
C19 N3 1.330(14) .
C19 N2 1.361(13) .
C19 H19 0.9300 .
C20 N4 1.43(3) .
C20 N5 1.47(3) .
C20 H20 0.9300 .
C21 N6 1.36(3) .
C21 N7 1.38(3) .
C21 N4 1.38(3) .
N2 Eu1 2.551(9) .
N5 N6 1.22(2) .
O1 Eu1 2.462(6) .
O2 Eu1 2.483(6) .
O3 Eu1 2.437(7) .
O4 Eu1 2.371(6) 7_565
O4 Eu1 2.697(6) .
O5 C16 1.252(11) 7_565
O5 Eu1 2.427(5) .
O6 Eu1 2.395(6) .
O7 Eu1 2.418(7) .
Eu1 O4 2.371(6) 7_565
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 -0.206 0.250 157 46 ' '
2 0.500 0.206 0.750 157 46 ' '
3 0.000 0.294 0.250 157 46 ' '
4 0.000 0.706 0.750 157 46 ' '
