#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:27:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/53/7235360.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_7235360
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 O16'
_chemical_formula_sum            'C38 H28 Eu2 N9 O16'
_chemical_formula_weight         1170.61
_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                93.473(12)
_cell_angle_beta                 110.054(12)
_cell_angle_gamma                106.436(12)
_cell_formula_units_Z            1
_cell_length_a                   10.4361(13)
_cell_length_b                   11.2002(17)
_cell_length_c                   11.7349(16)
_cell_measurement_reflns_used    3483
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2226
_cell_measurement_theta_min      3.2234
_cell_volume                     1216.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8005
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    2.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80593
_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    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             573
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.735
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4280
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0581
_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)+(0.1111P)²+1.1972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                3699
_reflns_number_total             4280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta14489e2.cif
_cod_data_source_block           EuN-BDC-hmIm
_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               7235360
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 0.10745(4) 0.53458(3) 0.68375(3) 0.0389(2) Uani 1 1 d .
O1 O 0.1912(7) 0.7072(6) 0.8616(6) 0.0580(17) Uani 1 1 d .
O2 O 0.3407(7) 0.7062(7) 0.7694(7) 0.068(2) Uani 1 1 d .
O3 O 0.1551(6) 0.5189(6) 0.5028(6) 0.0532(16) Uani 1 1 d .
O4 O 0.1244(7) 0.4596(7) 0.3100(6) 0.0577(17) Uani 1 1 d .
O5 O 0.0079(9) 0.3155(6) 0.6021(6) 0.066(2) Uani 1 1 d .
O6 O 0.0738(8) 0.7170(6) 0.6021(6) 0.0614(17) Uani 1 1 d .
O7 O 0.021(3) 0.178(3) 1.149(2) 0.262(7) Uani 1 1 d DU
H7 H 0.0746 0.2428 1.1974 0.394 Uiso 1 1 calc R
O8 O 0.3025(14) 0.4503(14) 0.7631(12) 0.133(4) Uani 1 1 d DU
C1 C 0.3100(10) 0.7576(9) 0.8494(9) 0.053(2) Uani 1 1 d .
C2 C 0.4098(10) 0.8838(9) 0.9271(9) 0.057(2) Uani 1 1 d .
C3 C 0.3702(12) 0.9434(12) 1.0068(12) 0.083(4) Uani 1 1 d .
H3 H 0.2812 0.9050 1.0117 0.099 Uiso 1 1 calc R
C4 C 0.5414(13) 0.9387(12) 0.9174(13) 0.087(4) Uani 1 1 d .
C5 C 0.2031(9) 0.4905(9) 0.4201(9) 0.047(2) Uani 1 1 d .
C6 C 0.3554(9) 0.4959(9) 0.4605(8) 0.050(2) Uani 1 1 d .
C7 C 0.3981(10) 0.4225(12) 0.3902(10) 0.068(3) Uani 1 1 d .
C8 C 0.4548(10) 0.5697(12) 0.5672(10) 0.068(3) Uani 1 1 d .
H8 H 0.4253 0.6175 0.6146 0.081 Uiso 1 1 calc R
C9 C -0.0286(12) 0.2492(8) 0.5003(9) 0.054(2) Uani 1 1 d .
C10 C -0.0150(13) 0.1213(9) 0.4966(10) 0.062(3) Uani 1 1 d .
C11 C 0.0095(17) 0.0691(11) 0.6035(10) 0.086(4) Uani 1 1 d .
H11 H 0.0151 0.1157 0.6744 0.104 Uiso 1 1 calc R
C12 C -0.0257(18) 0.0493(10) 0.3909(10) 0.085(4) Uani 1 1 d .
C13 C -0.027(2) 0.421(3) 0.906(2) 0.170(4) Uani 1 1 d DU
H13 H -0.0941 0.4631 0.8812 0.204 Uiso 1 1 calc R
C14 C 0.071(4) 0.286(3) 0.988(3) 0.214(5) Uani 1 1 d DU
C15 C 0.132(3) 0.337(2) 0.907(3) 0.179(5) Uani 1 1 d DU
H15 H 0.2028 0.3145 0.8881 0.215 Uiso 1 1 calc R
C16 C 0.063(4) 0.168(3) 1.044(3) 0.224(6) Uani 1 1 d DU
H16A H -0.0064 0.0953 0.9825 0.269 Uiso 1 1 calc R
H16B H 0.1564 0.1550 1.0701 0.269 Uiso 1 1 calc R
C17 C 0.335(3) 0.362(2) 0.722(2) 0.182(6) Uani 1 1 d DU
C18 C 0.456(3) 0.233(2) 0.711(3) 0.195(6) Uani 1 1 d DU
H18A H 0.5400 0.2072 0.7440 0.292 Uiso 1 1 calc R
H18B H 0.4492 0.2559 0.6317 0.292 Uiso 1 1 calc R
H18C H 0.3717 0.1644 0.7013 0.292 Uiso 1 1 calc R
C19 C 0.624(2) 0.397(3) 0.837(3) 0.198(5) Uani 1 1 d DU
H19A H 0.6689 0.3368 0.8726 0.296 Uiso 1 1 calc R
H19B H 0.6557 0.4711 0.8973 0.296 Uiso 1 1 calc R
H19C H 0.6513 0.4192 0.7684 0.296 Uiso 1 1 calc R
N1 N 0.585(4) 0.876(4) 0.849(4) 0.164(13) Uani 0.50 1 d PU
N2 N 0.304(2) 0.341(4) 0.288(2) 0.158(17) Uani 0.50 1 d P
N3 N -0.034(3) 0.096(3) 0.277(3) 0.109(8) Uani 0.50 1 d PU
N4 N 0.0745(14) 0.4252(14) 0.8579(10) 0.116(3) Uani 1 1 d DU
N5 N -0.021(3) 0.347(3) 0.994(2) 0.205(5) Uani 1 1 d DU
N6 N 0.469(2) 0.341(2) 0.794(2) 0.188(5) 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
O3 Eu01 O5 76.2(2) . .
O3 Eu01 O6 75.9(2) . .
O5 Eu01 O6 133.3(2) . .
O3 Eu01 O8 83.4(4) . .
O5 Eu01 O8 74.4(4) . .
O6 Eu01 O8 137.3(4) . .
O3 Eu01 O2 85.5(2) . .
O5 Eu01 O2 141.0(3) . .
O6 Eu01 O2 72.0(3) . .
O8 Eu01 O2 69.4(4) . .
O3 Eu01 O4 124.4(2) . 2_566
O5 Eu01 O4 91.3(3) . 2_566
O6 Eu01 O4 74.9(3) . 2_566
O8 Eu01 O4 145.3(3) . 2_566
O2 Eu01 O4 127.1(2) . 2_566
O3 Eu01 O1 133.5(2) . .
O5 Eu01 O1 148.7(2) . .
O6 Eu01 O1 73.0(2) . .
O8 Eu01 O1 96.8(4) . .
O2 Eu01 O1 52.4(2) . .
O4 Eu01 O1 79.0(2) 2_566 .
O3 Eu01 N4 145.5(3) . .
O5 Eu01 N4 73.9(3) . .
O6 Eu01 N4 138.2(3) . .
O8 Eu01 N4 72.3(4) . .
O2 Eu01 N4 107.4(3) . .
O4 Eu01 N4 73.4(3) 2_566 .
O1 Eu01 N4 74.8(3) . .
O3 Eu01 O3 75.4(2) . 2_566
O5 Eu01 O3 69.2(3) . 2_566
O6 Eu01 O3 68.0(2) . 2_566
O8 Eu01 O3 141.2(4) . 2_566
O2 Eu01 O3 138.7(3) . 2_566
O4 Eu01 O3 49.91(19) 2_566 2_566
O1 Eu01 O3 121.3(2) . 2_566
N4 Eu01 O3 108.9(3) . 2_566
O3 Eu01 C1 109.3(3) . .
O5 Eu01 C1 156.2(3) . .
O6 Eu01 C1 69.5(3) . .
O8 Eu01 C1 83.1(4) . .
O2 Eu01 C1 26.0(2) . .
O4 Eu01 C1 103.2(2) 2_566 .
O1 Eu01 C1 26.5(2) . .
N4 Eu01 C1 92.0(3) . .
O3 Eu01 C1 134.4(2) 2_566 .
O3 Eu01 C5 100.7(2) . 2_566
O5 Eu01 C5 80.2(3) . 2_566
O6 Eu01 C5 69.2(3) . 2_566
O8 Eu01 C5 152.6(4) . 2_566
O2 Eu01 C5 137.7(2) . 2_566
O4 Eu01 C5 24.1(2) 2_566 2_566
O1 Eu01 C5 99.5(2) . 2_566
N4 Eu01 C5 90.9(3) . 2_566
O3 Eu01 C5 25.9(2) 2_566 2_566
C1 Eu01 C5 119.9(3) . 2_566
O3 Eu01 Eu01 41.03(15) . 2_566
O5 Eu01 Eu01 67.69(18) . 2_566
O6 Eu01 Eu01 66.64(16) . 2_566
O8 Eu01 Eu01 117.5(3) . 2_566
O2 Eu01 Eu01 117.7(2) . 2_566
O4 Eu01 Eu01 83.82(15) 2_566 2_566
O1 Eu01 Eu01 138.98(18) . 2_566
N4 Eu01 Eu01 134.5(3) . 2_566
O3 Eu01 Eu01 34.37(12) 2_566 2_566
C1 Eu01 Eu01 131.9(2) . 2_566
C5 Eu01 Eu01 59.88(18) 2_566 2_566
C1 O1 Eu01 92.9(5) . .
C1 O2 Eu01 94.3(5) . .
C5 O3 Eu01 163.2(6) . .
C5 O3 Eu01 87.3(5) . 2_566
Eu01 O3 Eu01 104.6(2) . 2_566
C5 O4 Eu01 101.4(5) . 2_566
C9 O5 Eu01 135.8(6) . .
C9 O6 Eu01 139.7(6) 2_566 .
C16 O7 H7 109.5 . .
C17 O8 Eu01 134.1(14) . .
O2 C1 O1 120.3(8) . .
O2 C1 C2 120.1(8) . .
O1 C1 C2 119.5(8) . .
O2 C1 Eu01 59.7(5) . .
O1 C1 Eu01 60.6(4) . .
C2 C1 Eu01 173.7(8) . .
C3 C2 C4 120.0(9) . .
C3 C2 C1 119.7(9) . .
C4 C2 C1 120.3(9) . .
C2 C3 C4 122.6(10) . 2_677
C2 C3 H3 118.7 . .
C4 C3 H3 118.7 2_677 .
N1 C4 C2 120(2) . .
N1 C4 C3 123(2) . 2_677
C2 C4 C3 117.3(10) . 2_677
O4 C5 O3 121.3(7) . .
O4 C5 C6 120.2(8) . .
O3 C5 C6 118.5(8) . .
O4 C5 Eu01 54.5(4) . 2_566
O3 C5 Eu01 66.8(4) . 2_566
C6 C5 Eu01 174.5(6) . 2_566
C8 C6 C7 118.9(8) . .
C8 C6 C5 120.8(8) . .
C7 C6 C5 120.2(8) . .
N2 C7 C6 122.3(11) . .
N2 C7 C8 119.3(12) . 2_666
C6 C7 C8 118.3(9) . 2_666
C6 C8 C7 122.8(9) . 2_666
C6 C8 H8 118.6 . .
C7 C8 H8 118.6 2_666 .
O5 C9 O6 125.2(9) . 2_566
O5 C9 C10 118.8(9) . .
O6 C9 C10 116.0(8) 2_566 .
C11 C10 C12 117.7(9) . .
C11 C10 C9 119.0(9) . .
C12 C10 C9 123.3(10) . .
C10 C11 C12 123.0(10) . 2_556
C10 C11 H11 118.5 . .
C12 C11 H11 118.5 2_556 .
C11 C12 C10 119.3(10) 2_556 .
C11 C12 N3 116.2(14) 2_556 .
C10 C12 N3 123.9(14) . .
N4 C13 N5 113(2) . .
N4 C13 H13 123.6 . .
N5 C13 H13 123.6 . .
N5 C14 C15 107(2) . .
N5 C14 C16 117(3) . .
C15 C14 C16 134(2) . .
N4 C15 C14 111(2) . .
N4 C15 H15 124.7 . .
C14 C15 H15 124.7 . .
O7 C16 C14 110(2) . .
O7 C16 H16A 109.6 . .
C14 C16 H16A 109.6 . .
O7 C16 H16B 109.6 . .
C14 C16 H16B 109.6 . .
H16A C16 H16B 108.1 . .
O8 C17 N6 120(2) . .
N6 C18 H18A 109.5 . .
N6 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N6 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N6 C19 H19A 109.5 . .
N6 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N6 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C15 N4 C13 103.4(19) . .
C15 N4 Eu01 127.9(14) . .
C13 N4 Eu01 127.4(14) . .
C14 N5 C13 106(2) . .
C17 N6 C19 142(3) . .
C17 N6 C18 98.6(18) . .
C19 N6 C18 96(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu01 O3 2.349(6) .
Eu01 O5 2.368(6) .
Eu01 O6 2.372(7) .
Eu01 O8 2.408(15) .
Eu01 O2 2.464(6) .
Eu01 O4 2.465(6) 2_566
Eu01 O1 2.482(6) .
Eu01 N4 2.518(16) .
Eu01 O3 2.731(6) 2_566
Eu01 C1 2.845(9) .
Eu01 C5 2.967(8) 2_566
Eu01 Eu01 4.0257(10) 2_566
O1 C1 1.269(11) .
O2 C1 1.250(11) .
O3 C5 1.296(10) .
O3 Eu01 2.731(6) 2_566
O4 C5 1.234(11) .
O4 Eu01 2.465(6) 2_566
O5 C9 1.242(11) .
O6 C9 1.257(12) 2_566
O7 C16 1.453(5) .
O7 H7 0.8200 .
O8 C17 1.248(5) .
C1 C2 1.508(13) .
C2 C3 1.355(14) .
C2 C4 1.383(15) .
C3 C4 1.411(15) 2_677
C3 H3 0.9300 .
C4 N1 1.31(4) .
C4 C3 1.411(15) 2_677
C5 C6 1.477(12) .
C5 Eu01 2.967(8) 2_566
C6 C8 1.351(13) .
C6 C7 1.391(13) .
C7 N2 1.34(2) .
C7 C8 1.416(13) 2_666
C8 C7 1.416(13) 2_666
C8 H8 0.9300 .
C9 O6 1.257(12) 2_566
C9 C10 1.478(13) .
C10 C11 1.391(15) .
C10 C12 1.390(14) .
C11 C12 1.386(15) 2_556
C11 H11 0.9300 .
C12 C11 1.386(15) 2_556
C12 N3 1.45(3) .
C13 N4 1.353(5) .
C13 N5 1.354(5) .
C13 H13 0.9300 .
C14 N5 1.353(5) .
C14 C15 1.392(5) .
C14 C16 1.501(5) .
C15 N4 1.352(5) .
C15 H15 0.9300 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 N6 1.452(5) .
C18 N6 1.454(5) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 N6 1.453(5) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
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 0.500 212 25 ' '
2 0.257 0.134 0.859 9 1 ' '
3 0.439 0.366 0.043 15 2 ' '
4 0.562 0.635 0.957 15 1 ' '
5 0.743 0.867 0.141 9 1 ' '
