#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:27:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/53/7235365.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_7235365
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         'C34 H14 Eu2 N7 O14'
_chemical_formula_sum            'C34 H14 Eu2 N7 O14'
_chemical_formula_weight         1048.44
_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                110.218(7)
_cell_angle_beta                 107.559(7)
_cell_angle_gamma                91.119(6)
_cell_formula_units_Z            1
_cell_length_a                   10.4457(7)
_cell_length_b                   11.3042(9)
_cell_length_c                   13.9642(11)
_cell_measurement_reflns_used    3578
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9028
_cell_measurement_theta_min      3.0129
_cell_volume                     1461.0(2)
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9876
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85690
_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    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             505
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.427
_refine_diff_density_min         -2.397
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5156
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0697
_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)+(0.1501P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2095
_reflns_number_gt                4111
_reflns_number_total             5156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta14489e2.cif
_cod_data_source_block           EuN-BDC-mIma
_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               7235365
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
O1 O 0.4183(7) 0.2085(7) 0.7572(5) 0.0689(19) Uani 1 1 d .
O2 O 0.6387(7) 0.2580(6) 0.8186(5) 0.0587(16) Uani 1 1 d .
O3 O 0.7768(7) 0.0845(7) 0.6662(5) 0.0650(18) Uani 1 1 d .
O4 O 0.3523(7) -0.0055(6) 0.5046(5) 0.0565(15) Uani 1 1 d .
O5 O 0.5354(8) 0.2312(6) 0.5922(5) 0.0638(18) Uani 1 1 d .
O6 O 0.5579(8) -0.1576(6) 0.5878(5) 0.0664(19) Uani 1 1 d .
O7 O 0.3720(19) -0.0638(19) 0.7043(15) 0.197(5) Uani 1 1 d DU
C1 C 0.5233(10) 0.2809(8) 0.8243(6) 0.049(2) Uani 1 1 d .
C2 C 0.5115(10) 0.3964(8) 0.9157(6) 0.050(2) Uani 1 1 d .
C3 C 0.3850(11) 0.4302(11) 0.9160(8) 0.068(3) Uani 1 1 d .
H3 H 0.3069 0.3840 0.8601 0.082 Uiso 1 1 calc R
C4 C 0.6222(11) 0.4651(10) 0.9978(8) 0.068(3) Uani 1 1 d D
C5 C 0.7656(10) 0.0388(9) 0.5690(8) 0.058(2) Uani 1 1 d .
C6 C 0.8852(10) 0.0198(9) 0.5347(7) 0.060(2) Uani 1 1 d .
C7 C 1.0171(10) 0.0682(12) 0.6075(8) 0.070(3) Uani 1 1 d D
C8 C 0.8734(10) -0.0522(11) 0.4261(8) 0.070(3) Uani 1 1 d .
H8 H 0.7879 -0.0895 0.3765 0.085 Uiso 1 1 calc R
C9 C 0.4919(10) 0.2454(9) 0.5055(8) 0.055(2) Uani 1 1 d U
C10 C 0.4955(10) 0.3770(9) 0.5033(7) 0.055(2) Uani 1 1 d U
C11 C 0.5488(12) 0.4867(10) 0.6003(8) 0.068(3) Uani 1 1 d DU
C12 C 0.4497(12) 0.3950(10) 0.4058(8) 0.068(3) Uani 1 1 d U
H12 H 0.4168 0.3240 0.3421 0.082 Uiso 1 1 calc R
C13 C 0.760(2) 0.027(3) 0.9132(19) 0.199(5) Uani 1 1 d DU
H13 H 0.8394 0.0841 0.9414 0.238 Uiso 1 1 calc R
C14 C 0.585(3) -0.090(3) 0.934(2) 0.205(5) Uani 1 1 d DU
C15 C 0.568(2) -0.063(3) 0.843(2) 0.195(4) Uani 1 1 d DU
C16 C 0.420(2) -0.100(3) 0.781(2) 0.199(6) Uani 1 1 d DU
C17 C 0.529(3) -0.188(3) 0.965(2) 0.209(6) Uani 1 1 d DU
H17A H 0.5776 -0.1737 1.0394 0.313 Uiso 1 1 calc R
H17B H 0.5394 -0.2715 0.9203 0.313 Uiso 1 1 calc R
H17C H 0.4348 -0.1834 0.9557 0.313 Uiso 1 1 calc R
N1 N 0.750(4) 0.454(4) 0.997(3) 0.188(15) Uani 0.50 1 d PDU
N2 N 1.039(3) 0.134(3) 0.7154(19) 0.108(7) Uani 0.50 1 d PDU
N3 N 0.612(2) 0.476(2) 0.7019(16) 0.089(6) Uani 0.50 1 d PDU
N4 N 0.658(2) 0.000(2) 0.8196(15) 0.189(5) Uani 1 1 d DU
N5 N 0.718(2) -0.051(2) 0.9557(19) 0.199(4) Uani 1 1 d DU
Eu01 Eu 0.54385(4) 0.06317(3) 0.65833(3) 0.0473(2) Uani 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 0.0033 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
C1 O1 Eu01 93.3(5) . .
C1 O2 Eu01 92.4(5) . .
C5 O3 Eu01 101.6(6) . .
C5 O4 Eu01 170.0(6) 2_656 .
C5 O4 Eu01 86.6(5) 2_656 2_656
Eu01 O4 Eu01 103.3(2) . 2_656
C9 O5 Eu01 138.1(6) . .
C9 O6 Eu01 134.0(6) 2_656 .
C16 O7 Eu01 116.8(17) . .
O1 C1 O2 121.1(8) . .
O1 C1 C2 119.4(8) . .
O2 C1 C2 119.4(8) . .
O1 C1 Eu01 60.2(4) . .
O2 C1 Eu01 60.9(4) . .
C2 C1 Eu01 178.4(6) . .
C4 C2 C3 119.4(8) . .
C4 C2 C1 120.9(8) . .
C3 C2 C1 119.8(9) . .
C2 C3 C4 118.2(9) . 2_667
C2 C3 H3 120.9 . .
C4 C3 H3 120.9 2_667 .
C2 C4 N1 124(2) . .
C2 C4 C3 122.4(9) . 2_667
N1 C4 C3 113(2) . 2_667
O3 C5 O4 120.8(9) . 2_656
O3 C5 C6 121.0(9) . .
O4 C5 C6 118.2(9) 2_656 .
O3 C5 Eu01 53.8(5) . .
O4 C5 Eu01 67.2(5) 2_656 .
C6 C5 Eu01 172.6(8) . .
C7 C6 C8 116.7(9) . .
C7 C6 C5 122.1(9) . .
C8 C6 C5 121.2(9) . .
C8 C7 N2 117.7(15) 2_756 .
C8 C7 C6 121.3(9) 2_756 .
N2 C7 C6 121.0(14) . .
C7 C8 C6 121.9(9) 2_756 .
C7 C8 H8 119.0 2_756 .
C6 C8 H8 119.0 . .
O5 C9 O6 126.7(9) . 2_656
O5 C9 C10 119.6(8) . .
O6 C9 C10 113.7(8) 2_656 .
C12 C10 C11 118.2(9) . .
C12 C10 C9 120.5(8) . .
C11 C10 C9 121.3(8) . .
C12 C11 N3 119.0(12) 2_666 .
C12 C11 C10 119.2(9) 2_666 .
N3 C11 C10 121.5(12) . .
C11 C12 C10 122.5(10) 2_666 .
C11 C12 H12 118.7 2_666 .
C10 C12 H12 118.7 . .
N4 C13 N5 102.0(17) . .
N4 C13 C15 41.9(6) . .
N5 C13 C15 61.3(14) . .
N4 C13 H13 129.0 . .
N5 C13 H13 129.0 . .
C15 C13 H13 166.6 . .
C15 C14 N5 84.2(18) . .
C15 C14 C17 138(3) . .
N5 C14 C17 126(3) . .
C14 C15 N4 128.8(16) . .
C14 C15 C16 105(2) . .
N4 C15 C16 125(2) . .
C14 C15 N5 47.9(9) . .
N4 C15 N5 81.7(10) . .
C16 C15 N5 153(2) . .
C14 C15 C13 87.3(13) . .
N4 C15 C13 41.6(6) . .
C16 C15 C13 164(2) . .
N5 C15 C13 41.0(4) . .
O7 C16 C15 118(2) . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C13 N4 C15 96.6(11) . .
C13 N4 Eu01 147.6(17) . .
C15 N4 Eu01 112.3(16) . .
C14 N5 C13 123(2) . .
C14 N5 C15 47.9(9) . .
C13 N5 C15 77.7(13) . .
O4 Eu01 O6 79.0(2) . .
O4 Eu01 O5 76.4(2) . .
O6 Eu01 O5 135.1(2) . .
O4 Eu01 O3 127.4(2) . .
O6 Eu01 O3 83.4(3) . .
O5 Eu01 O3 82.6(3) . .
O4 Eu01 O1 90.0(2) . .
O6 Eu01 O1 140.0(3) . .
O5 Eu01 O1 77.0(3) . .
O3 Eu01 O1 131.2(2) . .
O4 Eu01 O2 137.0(2) . .
O6 Eu01 O2 142.9(2) . .
O5 Eu01 O2 74.4(2) . .
O3 Eu01 O2 78.9(2) . .
O1 Eu01 O2 53.1(2) . .
O4 Eu01 N4 138.8(6) . .
O6 Eu01 N4 73.3(5) . .
O5 Eu01 N4 143.8(6) . .
O3 Eu01 N4 79.2(5) . .
O1 Eu01 N4 92.0(5) . .
O2 Eu01 N4 71.6(6) . .
O4 Eu01 O7 75.1(4) . .
O6 Eu01 O7 70.3(5) . .
O5 Eu01 O7 135.5(5) . .
O3 Eu01 O7 141.8(5) . .
O1 Eu01 O7 69.7(5) . .
O2 Eu01 O7 105.8(5) . .
N4 Eu01 O7 67.2(6) . .
O4 Eu01 O4 76.7(2) . 2_656
O6 Eu01 O4 68.7(2) . 2_656
O5 Eu01 O4 69.4(2) . 2_656
O3 Eu01 O4 50.7(2) . 2_656
O1 Eu01 O4 145.8(2) . 2_656
O2 Eu01 O4 120.0(2) . 2_656
N4 Eu01 O4 118.8(5) . 2_656
O7 Eu01 O4 133.6(5) . 2_656
O4 Eu01 C1 114.0(2) . .
O6 Eu01 C1 150.9(2) . .
O5 Eu01 C1 74.0(2) . .
O3 Eu01 C1 105.2(2) . .
O1 Eu01 C1 26.5(3) . .
O2 Eu01 C1 26.6(2) . .
N4 Eu01 C1 81.0(5) . .
O7 Eu01 C1 87.5(5) . .
O4 Eu01 C1 138.0(2) 2_656 .
O4 Eu01 C5 102.9(3) . .
O6 Eu01 C5 73.7(3) . .
O5 Eu01 C5 76.0(3) . .
O3 Eu01 C5 24.6(2) . .
O1 Eu01 C5 146.2(3) . .
O2 Eu01 C5 99.9(3) . .
N4 Eu01 C5 98.0(5) . .
O7 Eu01 C5 143.7(5) . .
O4 Eu01 C5 26.2(2) 2_656 .
C1 Eu01 C5 124.2(3) . .
O4 Eu01 Eu01 41.69(15) . 2_656
O6 Eu01 Eu01 68.90(14) . 2_656
O5 Eu01 Eu01 67.68(14) . 2_656
O3 Eu01 Eu01 85.70(15) . 2_656
O1 Eu01 Eu01 124.42(17) . 2_656
O2 Eu01 Eu01 140.57(17) . 2_656
N4 Eu01 Eu01 140.6(5) . 2_656
O7 Eu01 Eu01 108.6(4) . 2_656
O4 Eu01 Eu01 35.00(14) 2_656 2_656
C1 Eu01 Eu01 138.39(19) . 2_656
C5 Eu01 Eu01 61.2(2) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.251(11) .
O1 Eu01 2.436(6) .
O2 C1 1.258(11) .
O2 Eu01 2.451(6) .
O3 C5 1.241(12) .
O3 Eu01 2.406(7) .
O4 C5 1.291(12) 2_656
O4 Eu01 2.326(7) .
O4 Eu01 2.697(6) 2_656
O5 C9 1.225(11) .
O5 Eu01 2.375(6) .
O6 C9 1.277(11) 2_656
O6 Eu01 2.371(6) .
O7 C16 1.249(5) .
O7 Eu01 2.63(2) .
C1 C2 1.516(11) .
C1 Eu01 2.802(8) .
C2 C4 1.344(14) .
C2 C3 1.384(14) .
C3 C4 1.388(13) 2_667
C3 H3 0.9300 .
C4 N1 1.35(3) .
C4 C3 1.388(13) 2_667
C5 O4 1.291(12) 2_656
C5 C6 1.461(13) .
C5 Eu01 2.920(10) .
C6 C7 1.404(14) .
C6 C8 1.417(13) .
C7 C8 1.355(14) 2_756
C7 N2 1.37(2) .
C8 C7 1.355(14) 2_756
C8 H8 0.9300 .
C9 O6 1.278(11) 2_656
C9 C10 1.499(13) .
C10 C12 1.388(13) .
C10 C11 1.428(14) .
C11 C12 1.369(15) 2_666
C11 N3 1.42(2) .
C12 C11 1.369(15) 2_666
C12 H12 0.9300 .
C13 N4 1.348(5) .
C13 N5 1.355(5) .
C13 C15 2.018(17) .
C13 H13 0.9300 .
C14 C15 1.351(5) .
C14 N5 1.353(5) .
C14 C17 1.501(5) .
C15 N4 1.356(5) .
C15 C16 1.493(5) .
C15 N5 1.81(3) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
N4 Eu01 2.551(17) .
Eu01 O4 2.697(6) 2_656
Eu01 Eu01 3.9460(8) 2_656
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 0.196 0.207 660 93 ' '
