#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:27:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/53/7235356.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_7235356
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         'C30 H13 Eu2 N4 O15'
_chemical_formula_sum            'C30 H13 Eu2 N4 O15'
_chemical_formula_weight         973.38
_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                107.074(7)
_cell_angle_beta                 107.411(10)
_cell_angle_gamma                92.773(8)
_cell_formula_units_Z            1
_cell_length_a                   10.5378(13)
_cell_length_b                   11.3009(8)
_cell_length_c                   12.9441(11)
_cell_measurement_reflns_used    2781
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9802
_cell_measurement_theta_min      2.9975
_cell_volume                     1390.2(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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8890
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.282
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86204
_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    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             467
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.628
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4891
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0659
_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)+(0.1049P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                3734
_reflns_number_total             4891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta14489e2.cif
_cod_data_source_block           EuN-BDC-2mpy
_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        1390.3(3)
_cod_database_code               7235356
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5262(11) 0.2715(9) 0.3391(7) 0.081(2) Uani 1 1 d U B .
C2 C 0.5140(12) 0.3912(9) 0.4229(8) 0.089(2) Uani 1 1 d U . .
C3 C 0.3896(13) 0.4217(11) 0.4211(10) 0.117(4) Uani 1 1 d U . .
H3 H 0.3132 0.3699 0.3662 0.141 Uiso 1 1 calc R . .
C4 C 0.6230(13) 0.4725(12) 0.5009(11) 0.123(4) Uani 1 1 d DU . .
C5 C 0.7616(10) 0.0338(8) 0.0650(9) 0.079(2) Uani 1 1 d . . .
C6 C 0.8857(9) 0.0176(8) 0.0331(8) 0.079(2) Uani 1 1 d . . .
C7 C 1.0156(10) 0.0625(10) 0.1119(8) 0.093(3) Uani 1 1 d D . .
C8 C 0.8748(11) -0.0460(9) -0.0783(8) 0.091(3) Uani 1 1 d . . .
H8 H 0.7899 -0.0785 -0.1319 0.109 Uiso 1 1 calc R . .
C9 C 0.4943(10) 0.2441(7) 0.0003(8) 0.074(2) Uani 1 1 d . . .
C10 C 0.4963(10) 0.3759(7) 0.0003(7) 0.080(2) Uani 1 1 d . . .
C11 C 0.4569(11) 0.4034(7) -0.1006(8) 0.086(3) Uani 1 1 d . . .
H11 H 0.4276 0.3379 -0.1695 0.103 Uiso 1 1 calc R . .
C12 C 0.5404(11) 0.4765(8) 0.1025(8) 0.086(3) Uani 1 1 d D . .
C13 C 0.503(2) -0.092(2) 0.3531(19) 0.162(3) Uani 0.50 1 d PDU . .
C14 C 0.528(2) -0.143(2) 0.441(2) 0.162(3) Uani 0.50 1 d PDU C .
H14 H 0.4609 -0.1936 0.4482 0.195 Uiso 0.50 1 calc PR . .
C15 C 0.658(3) -0.115(2) 0.5180(18) 0.162(3) Uani 0.50 1 d PDU . .
H15 H 0.6781 -0.1481 0.5780 0.195 Uiso 0.50 1 calc PR C .
C16 C 0.759(2) -0.040(2) 0.5084(19) 0.162(3) Uani 0.50 1 d PDU B .
H16 H 0.8453 -0.0224 0.5610 0.195 Uiso 0.50 1 calc PR A 1
N1 N 0.7604(15) 0.457(3) 0.507(2) 0.149(6) Uani 0.50 1 d PDU . .
N2 N 1.043(2) 0.121(2) 0.2332(9) 0.124(6) Uani 0.50 1 d PDU . .
N3 N 0.601(3) 0.463(3) 0.2139(13) 0.143(8) Uani 0.50 1 d PDU . .
N4 N 0.600(3) -0.016(2) 0.3397(17) 0.162(3) Uani 0.50 1 d PDU B .
O1 O 0.4222(7) 0.1975(6) 0.2720(5) 0.0881(17) Uani 1 1 d . B .
O2 O 0.6416(7) 0.2473(6) 0.3372(5) 0.0881(17) Uani 1 1 d . B .
O3 O 0.7732(7) 0.0751(6) 0.1719(6) 0.0931(18) Uani 1 1 d . . .
O4 O 0.3508(7) -0.0055(5) 0.0080(6) 0.0816(15) Uani 1 1 d . . .
O5 O 0.5375(7) 0.2253(5) 0.0952(5) 0.0805(16) Uani 1 1 d . . .
O6 O 0.4492(7) 0.1589(5) -0.0964(5) 0.0838(16) Uani 1 1 d . . .
C17 C 0.728(2) 0.008(2) 0.419(2) 0.162(3) Uani 0.50 1 d PDU B 1
H17 H 0.7954 0.0588 0.4115 0.195 Uiso 0.50 1 calc PR B 1
O8 O 0.6898(14) 0.0047(12) 0.3342(10) 0.086(3) Uani 0.50 1 d PU B 2
C18 C 0.355(4) -0.158(4) 0.254(3) 0.161(3) Uani 0.50 1 d PU C 1
H18A H 0.3421 -0.1256 0.1914 0.242 Uiso 0.50 1 calc PR C 1
H18B H 0.2844 -0.1382 0.2868 0.242 Uiso 0.50 1 calc PR C 1
H18C H 0.3520 -0.2466 0.2274 0.242 Uiso 0.50 1 calc PR C 1
O7 O 0.3923(13) -0.0583(12) 0.2348(9) 0.161(3) Uani 1 1 d U B 2
Eu01 Eu 0.54566(5) 0.05784(3) 0.16976(3) 0.0709(2) 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
O1 C1 O2 121.0(8) . .
O1 C1 C2 119.7(9) . .
O2 C1 C2 119.4(9) . .
O1 C1 Eu01 60.0(4) . .
O2 C1 Eu01 61.1(4) . .
C2 C1 Eu01 175.5(7) . .
C4 C2 C3 117.8(9) . .
C4 C2 C1 122.4(10) . .
C3 C2 C1 119.8(10) . .
C4 C3 C2 120.4(11) 2_666 .
C4 C3 H3 119.8 2_666 .
C2 C3 H3 119.8 . .
C2 C4 C3 121.7(12) . 2_666
C2 C4 N1 123.8(13) . .
C3 C4 N1 114.5(14) 2_666 .
O4 C5 O3 119.8(9) 2_655 .
O4 C5 C6 121.5(9) 2_655 .
O3 C5 C6 118.7(9) . .
O4 C5 Eu01 68.3(5) 2_655 .
O3 C5 Eu01 51.6(5) . .
C6 C5 Eu01 168.9(7) . .
C8 C6 C7 117.3(9) . .
C8 C6 C5 119.5(9) . .
C7 C6 C5 123.2(8) . .
C8 C7 C6 120.9(8) 2_755 .
C8 C7 N2 115.7(13) 2_755 .
C6 C7 N2 123.3(12) . .
C7 C8 C6 121.8(9) 2_755 .
C7 C8 H8 119.1 2_755 .
C6 C8 H8 119.1 . .
O5 C9 O6 125.0(7) . .
O5 C9 C10 118.1(7) . .
O6 C9 C10 116.8(8) . .
C11 C10 C12 117.5(8) . .
C11 C10 C9 121.2(7) . .
C12 C10 C9 121.3(8) . .
C12 C11 C10 122.1(8) 2_665 .
C12 C11 H11 118.9 2_665 .
C10 C11 H11 118.9 . .
C11 C12 C10 120.4(8) 2_665 .
C11 C12 N3 115.5(13) 2_665 .
C10 C12 N3 123.7(13) . .
C14 C13 N4 123.2(13) . .
C14 C13 C18 111(2) . .
N4 C13 C18 125(2) . .
C14 C13 O7 152.1(18) . .
N4 C13 O7 84.4(16) . .
C18 C13 O7 43.8(14) . .
C13 C14 C15 116.8(12) . .
C13 C14 H14 121.6 . .
C15 C14 H14 121.6 . .
C16 C15 C14 122.2(11) . .
C16 C15 H15 118.9 . .
C14 C15 H15 118.9 . .
C17 C16 C15 118.6(11) . .
C17 C16 H16 120.7 . .
C15 C16 H16 120.7 . .
O8 N4 C17 48.2(16) . .
O8 N4 C13 154(2) . .
C17 N4 C13 117.5(12) . .
O8 N4 Eu01 77.0(13) . .
C17 N4 Eu01 122.4(15) . .
C13 N4 Eu01 119.9(15) . .
C1 O1 Eu01 93.5(6) . .
C1 O2 Eu01 92.1(5) . .
C5 O3 Eu01 103.3(6) . .
C5 O4 Eu01 170.2(6) 2_655 .
C5 O4 Eu01 87.2(5) 2_655 2_655
Eu01 O4 Eu01 102.5(2) . 2_655
C9 O5 Eu01 139.2(5) . .
C9 O6 Eu01 136.7(6) . 2_655
N4 C17 C16 121.7(11) . .
N4 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
N4 O8 Eu01 80.0(13) . .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C13 O7 Eu01 104.0(10) . .
O4 Eu01 O5 76.0(2) . .
O4 Eu01 O6 78.2(2) . 2_655
O5 Eu01 O6 134.65(19) . 2_655
O4 Eu01 O3 127.0(2) . .
O5 Eu01 O3 83.4(2) . .
O6 Eu01 O3 83.2(2) 2_655 .
O4 Eu01 O1 88.7(2) . .
O5 Eu01 O1 76.7(2) . .
O6 Eu01 O1 139.1(2) 2_655 .
O3 Eu01 O1 133.1(2) . .
O4 Eu01 O2 136.0(2) . .
O5 Eu01 O2 74.6(2) . .
O6 Eu01 O2 144.4(2) 2_655 .
O3 Eu01 O2 80.8(2) . .
O1 Eu01 O2 53.1(2) . .
O4 Eu01 O8 146.1(3) . .
O5 Eu01 O8 137.9(3) . .
O6 Eu01 O8 75.4(3) 2_655 .
O3 Eu01 O8 70.3(4) . .
O1 Eu01 O8 97.5(3) . .
O2 Eu01 O8 69.3(3) . .
O4 Eu01 N4 127.8(6) . .
O5 Eu01 N4 149.0(6) . .
O6 Eu01 N4 74.9(6) 2_655 .
O3 Eu01 N4 93.2(7) . .
O1 Eu01 N4 83.6(6) . .
O2 Eu01 N4 74.4(6) . .
O8 Eu01 N4 23.0(6) . .
O4 Eu01 O7 78.4(3) . .
O5 Eu01 O7 136.6(3) . .
O6 Eu01 O7 71.2(3) 2_655 .
O3 Eu01 O7 139.7(3) . .
O1 Eu01 O7 68.2(3) . .
O2 Eu01 O7 102.0(3) . .
O8 Eu01 O7 73.2(4) . .
N4 Eu01 O7 50.8(7) . .
O4 Eu01 O4 77.5(2) . 2_655
O5 Eu01 O4 69.56(19) . 2_655
O6 Eu01 O4 68.83(19) 2_655 2_655
O3 Eu01 O4 49.5(2) . 2_655
O1 Eu01 O4 145.7(2) . 2_655
O2 Eu01 O4 120.3(2) . 2_655
O8 Eu01 O4 111.5(3) . 2_655
N4 Eu01 O4 129.5(6) . 2_655
O7 Eu01 O4 136.6(3) . 2_655
O4 Eu01 C1 112.3(3) . .
O5 Eu01 C1 72.7(2) . .
O6 Eu01 C1 152.4(2) 2_655 .
O3 Eu01 C1 107.0(3) . .
O1 Eu01 C1 26.4(3) . .
O2 Eu01 C1 26.8(3) . .
O8 Eu01 C1 83.9(4) . .
N4 Eu01 C1 78.9(6) . .
O7 Eu01 C1 85.6(3) . .
O4 Eu01 C1 137.1(2) 2_655 .
O4 Eu01 C5 102.0(3) . .
O5 Eu01 C5 76.0(2) . .
O6 Eu01 C5 73.7(2) 2_655 .
O3 Eu01 C5 25.0(2) . .
O1 Eu01 C5 147.2(2) . .
O2 Eu01 C5 101.7(2) . .
O8 Eu01 C5 90.6(4) . .
N4 Eu01 C5 112.0(6) . .
O7 Eu01 C5 144.1(3) . .
O4 Eu01 C5 24.5(2) 2_655 .
C1 Eu01 C5 125.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.253(11) .
C1 O2 1.265(12) .
C1 C2 1.504(12) .
C1 Eu01 2.808(8) .
C2 C4 1.357(16) .
C2 C3 1.367(16) .
C3 C4 1.361(14) 2_666
C3 H3 0.9300 .
C4 C3 1.361(14) 2_666
C4 N1 1.447(5) .
C5 O4 1.230(11) 2_655
C5 O3 1.289(11) .
C5 C6 1.488(13) .
C5 Eu01 2.963(9) .
C6 C8 1.376(12) .
C6 C7 1.402(13) .
C7 C8 1.353(14) 2_755
C7 N2 1.446(5) .
C8 C7 1.353(14) 2_755
C8 H8 0.9300 .
C9 O5 1.261(10) .
C9 O6 1.270(10) .
C9 C10 1.489(11) .
C10 C11 1.378(13) .
C10 C12 1.398(12) .
C11 C12 1.363(12) 2_665
C11 H11 0.9300 .
C12 C11 1.363(12) 2_665
C12 N3 1.449(5) .
C13 C14 1.387(5) .
C13 N4 1.389(5) .
C13 C18 1.66(4) .
C13 O7 1.78(2) .
C14 C15 1.388(5) .
C14 H14 0.9300 .
C15 C16 1.387(5) .
C15 H15 0.9300 .
C16 C17 1.384(5) .
C16 H16 0.9300 .
N4 O8 0.99(3) .
N4 C17 1.384(5) .
N4 Eu01 2.497(19) .
O1 Eu01 2.437(6) .
O2 Eu01 2.461(6) .
O3 Eu01 2.388(7) .
O4 C5 1.230(11) 2_655
O4 Eu01 2.349(7) .
O4 Eu01 2.756(6) 2_655
O5 Eu01 2.357(6) .
O6 Eu01 2.362(6) 2_655
C17 H17 0.9300 .
O8 Eu01 2.470(12) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
O7 Eu01 2.510(13) .
Eu01 O6 2.362(6) 2_655
Eu01 O4 2.756(6) 2_655
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 0.000 0.500 0.892 577 106 ' '
