# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Eu-MOF
_database_code_depnum_ccdc_archive 'CCDC 1821918'
_audit_update_record             
;
2018-02-05 deposited with the CCDC.
2018-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H38 Cl Eu N4 O12'
_chemical_formula_sum            'C38 H38 Cl Eu N4 O12'
_chemical_formula_weight         930.13

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   24.0818(8)
_cell_length_b                   24.0818(8)
_cell_length_c                   13.5997(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7886.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6102
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      26.3

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3760
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7465
_exptl_absorpt_correction_T_max  0.8743
_exptl_absorpt_process_details   'sadabs 1997'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21456
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4533
_reflns_number_gt                3686
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0415P)²+19.0736P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4533
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0870
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Eu1 Eu 1.0000 0.2500 0.472008(15) 0.02126(8) Uani 1 2 d S . .
O1 O 0.90534(10) 0.27348(11) 0.51935(18) 0.0351(6) Uani 1 1 d . . .
O2 O 0.92471(9) 0.26338(11) 0.67787(19) 0.0357(6) Uani 1 1 d . . .
O3 O 0.56302(10) 0.30834(10) 0.13163(17) 0.0341(5) Uani 1 1 d . . .
O4 O 0.47356(10) 0.31170(11) 0.16264(19) 0.0365(6) Uani 1 1 d . . .
N1 N 0.65209(12) 0.38925(12) 0.6798(2) 0.0366(7) Uani 1 1 d . . .
N2 N 0.60598(13) 0.44464(12) 0.5853(2) 0.0340(7) Uani 1 1 d . . .
C1 C 0.60929(15) 0.39351(15) 0.6203(3) 0.0339(8) Uani 1 1 d . . .
H1A H 0.5849 0.3648 0.6051 0.041 Uiso 1 1 calc R . .
C2 C 0.6481(2) 0.47443(19) 0.6271(5) 0.080(2) Uani 1 1 d . . .
H2A H 0.6557 0.5118 0.6163 0.096 Uiso 1 1 calc R . .
C3 C 0.6769(2) 0.4399(2) 0.6868(5) 0.0766(17) Uani 1 1 d . . .
H3A H 0.7076 0.4489 0.7250 0.092 Uiso 1 1 calc R . .
C4 C 0.67022(15) 0.33842(18) 0.7300(3) 0.0446(10) Uani 1 1 d . . .
H4A H 0.6445 0.3085 0.7156 0.054 Uiso 1 1 calc R . .
H4B H 0.6702 0.3445 0.8006 0.054 Uiso 1 1 calc R . .
C5 C 0.72809(14) 0.32211(15) 0.6968(3) 0.0344(8) Uani 1 1 d . . .
C6 C 0.77254(16) 0.32882(17) 0.7590(3) 0.0425(9) Uani 1 1 d . . .
H6A H 0.7671 0.3437 0.8214 0.051 Uiso 1 1 calc R . .
C7 C 0.82527(15) 0.31365(17) 0.7295(3) 0.0394(9) Uani 1 1 d . . .
H7A H 0.8550 0.3178 0.7726 0.047 Uiso 1 1 calc R . .
C8 C 0.83429(13) 0.29239(14) 0.6370(2) 0.0273(7) Uani 1 1 d . . .
C9 C 0.78991(14) 0.28555(17) 0.5734(3) 0.0386(9) Uani 1 1 d . . .
H9A H 0.7957 0.2713 0.5107 0.046 Uiso 1 1 calc R . .
C10 C 0.73665(15) 0.30012(19) 0.6035(3) 0.0450(10) Uani 1 1 d . . .
H10A H 0.7067 0.2951 0.5612 0.054 Uiso 1 1 calc R . .
C11 C 0.89215(13) 0.27524(14) 0.6078(3) 0.0295(7) Uani 1 1 d . . .
C12 C 0.56173(19) 0.46565(16) 0.5214(3) 0.0439(10) Uani 1 1 d . . .
H12A H 0.5715 0.5026 0.4988 0.053 Uiso 1 1 calc R . .
H12B H 0.5276 0.4685 0.5591 0.053 Uiso 1 1 calc R . .
C13 C 0.55198(17) 0.42872(14) 0.4338(3) 0.0353(8) Uani 1 1 d . . .
C14 C 0.59073(17) 0.42588(17) 0.3580(3) 0.0433(9) Uani 1 1 d . . .
H14A H 0.6229 0.4471 0.3615 0.052 Uiso 1 1 calc R . .
C15 C 0.58205(16) 0.39206(16) 0.2782(3) 0.0375(8) Uani 1 1 d . . .
H15A H 0.6089 0.3894 0.2293 0.045 Uiso 1 1 calc R . .
C16 C 0.53315(14) 0.36182(14) 0.2703(2) 0.0299(7) Uani 1 1 d . . .
C17 C 0.49391(16) 0.36503(16) 0.3437(3) 0.0384(8) Uani 1 1 d . . .
H17A H 0.4608 0.3453 0.3381 0.046 Uiso 1 1 calc R . .
C18 C 0.50376(17) 0.39796(16) 0.4267(3) 0.0418(9) Uani 1 1 d . . .
H18A H 0.4778 0.3991 0.4772 0.050 Uiso 1 1 calc R . .
C19 C 0.52291(14) 0.32523(13) 0.1830(2) 0.0279(7) Uani 1 1 d . . .
Cl1 Cl 0.68067(15) 0.3194(2) 0.1036(3) 0.1105(12) Uani 0.50 1 d P . .
O1W O 0.7132(2) 0.4513(3) 0.1452(6) 0.155(3) Uani 1 1 d . . .
O2W O 0.6780(6) 0.5225(6) 0.2112(13) 0.391(10) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O2 2.290(2) 15_666 ?
Eu1 O2 2.290(2) 12_757 ?
Eu1 O1 2.435(2) . ?
Eu1 O1 2.435(2) 6_654 ?
Eu1 O4 2.443(2) 13_655 ?
Eu1 O4 2.443(2) 10_656 ?
Eu1 O3 2.503(2) 10_656 ?
Eu1 O3 2.503(2) 13_655 ?
Eu1 C19 2.834(3) 10_656 ?
Eu1 C19 2.834(3) 13_655 ?
Eu1 C11 3.245(3) . ?
Eu1 C11 3.245(3) 6_654 ?
O1 C11 1.245(4) . ?
O2 C11 1.266(4) . ?
O2 Eu1 2.290(2) 15_666 ?
O3 C19 1.259(4) . ?
O3 Eu1 2.503(2) 13_655 ?
O4 C19 1.263(4) . ?
O4 Eu1 2.443(2) 13_655 ?
N1 C1 1.315(5) . ?
N1 C3 1.361(6) . ?
N1 C4 1.468(5) . ?
N2 C1 1.323(4) . ?
N2 C2 1.367(5) . ?
N2 C12 1.465(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.354(7) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.517(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.374(5) . ?
C5 C10 1.390(6) . ?
C6 C7 1.381(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.376(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.385(5) . ?
C8 C11 1.507(4) . ?
C9 C10 1.392(5) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C12 C13 1.506(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.381(5) . ?
C13 C14 1.392(6) . ?
C14 C15 1.373(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.389(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.376(5) . ?
C16 C19 1.499(5) . ?
C17 C18 1.400(5) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 Eu1 2.834(3) 13_655 ?

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
_geom_angle_publ_flag
O2 Eu1 O2 107.04(13) 15_666 12_757 ?
O2 Eu1 O1 77.92(9) 15_666 . ?
O2 Eu1 O1 83.97(9) 12_757 . ?
O2 Eu1 O1 83.97(9) 15_666 6_654 ?
O2 Eu1 O1 77.92(9) 12_757 6_654 ?
O1 Eu1 O1 149.34(11) . 6_654 ?
O2 Eu1 O4 152.95(9) 15_666 13_655 ?
O2 Eu1 O4 90.05(9) 12_757 13_655 ?
O1 Eu1 O4 125.69(8) . 13_655 ?
O1 Eu1 O4 79.22(8) 6_654 13_655 ?
O2 Eu1 O4 90.05(9) 15_666 10_656 ?
O2 Eu1 O4 152.95(9) 12_757 10_656 ?
O1 Eu1 O4 79.22(8) . 10_656 ?
O1 Eu1 O4 125.70(8) 6_654 10_656 ?
O4 Eu1 O4 82.87(13) 13_655 10_656 ?
O2 Eu1 O3 78.76(9) 15_666 10_656 ?
O2 Eu1 O3 149.83(9) 12_757 10_656 ?
O1 Eu1 O3 125.88(8) . 10_656 ?
O1 Eu1 O3 73.24(8) 6_654 10_656 ?
O4 Eu1 O3 76.19(9) 13_655 10_656 ?
O4 Eu1 O3 52.73(8) 10_656 10_656 ?
O2 Eu1 O3 149.83(9) 15_666 13_655 ?
O2 Eu1 O3 78.76(9) 12_757 13_655 ?
O1 Eu1 O3 73.24(8) . 13_655 ?
O1 Eu1 O3 125.88(8) 6_654 13_655 ?
O4 Eu1 O3 52.73(8) 13_655 13_655 ?
O4 Eu1 O3 76.19(9) 10_656 13_655 ?
O3 Eu1 O3 111.45(11) 10_656 13_655 ?
O2 Eu1 C19 84.76(9) 15_666 10_656 ?
O2 Eu1 C19 167.37(9) 12_757 10_656 ?
O1 Eu1 C19 103.32(9) . 10_656 ?
O1 Eu1 C19 99.38(9) 6_654 10_656 ?
O4 Eu1 C19 77.32(9) 13_655 10_656 ?
O4 Eu1 C19 26.38(8) 10_656 10_656 ?
O3 Eu1 C19 26.38(8) 10_656 10_656 ?
O3 Eu1 C19 93.33(9) 13_655 10_656 ?
O2 Eu1 C19 167.37(9) 15_666 13_655 ?
O2 Eu1 C19 84.76(9) 12_757 13_655 ?
O1 Eu1 C19 99.37(9) . 13_655 ?
O1 Eu1 C19 103.32(9) 6_654 13_655 ?
O4 Eu1 C19 26.38(8) 13_655 13_655 ?
O4 Eu1 C19 77.32(9) 10_656 13_655 ?
O3 Eu1 C19 93.33(9) 10_656 13_655 ?
O3 Eu1 C19 26.38(8) 13_655 13_655 ?
C19 Eu1 C19 83.88(13) 10_656 13_655 ?
O2 Eu1 C11 68.03(9) 15_666 . ?
O2 Eu1 C11 72.37(9) 12_757 . ?
O1 Eu1 C11 19.39(8) . . ?
O1 Eu1 C11 129.96(9) 6_654 . ?
O4 Eu1 C11 138.54(8) 13_655 . ?
O4 Eu1 C11 95.98(8) 10_656 . ?
O3 Eu1 C11 134.50(8) 10_656 . ?
O3 Eu1 C11 86.58(8) 13_655 . ?
C19 Eu1 C11 117.36(9) 10_656 . ?
C19 Eu1 C11 112.80(9) 13_655 . ?
O2 Eu1 C11 72.37(9) 15_666 6_654 ?
O2 Eu1 C11 68.03(9) 12_757 6_654 ?
O1 Eu1 C11 129.96(9) . 6_654 ?
O1 Eu1 C11 19.39(8) 6_654 6_654 ?
O4 Eu1 C11 95.98(8) 13_655 6_654 ?
O4 Eu1 C11 138.54(8) 10_656 6_654 ?
O3 Eu1 C11 86.58(8) 10_656 6_654 ?
O3 Eu1 C11 134.50(8) 13_655 6_654 ?
C19 Eu1 C11 112.80(9) 10_656 6_654 ?
C19 Eu1 C11 117.36(9) 13_655 6_654 ?
C11 Eu1 C11 110.59(12) . 6_654 ?
C11 O1 Eu1 120.1(2) . . ?
C11 O2 Eu1 165.7(2) . 15_666 ?
C19 O3 Eu1 91.6(2) . 13_655 ?
C19 O4 Eu1 94.4(2) . 13_655 ?
C1 N1 C3 108.5(3) . . ?
C1 N1 C4 125.8(3) . . ?
C3 N1 C4 125.7(4) . . ?
C1 N2 C2 107.1(3) . . ?
C1 N2 C12 125.4(3) . . ?
C2 N2 C12 127.3(3) . . ?
N1 C1 N2 110.0(3) . . ?
N1 C1 H1A 125.0 . . ?
N2 C1 H1A 125.0 . . ?
C3 C2 N2 107.9(4) . . ?
C3 C2 H2A 126.1 . . ?
N2 C2 H2A 126.1 . . ?
C2 C3 N1 106.5(4) . . ?
C2 C3 H3A 126.7 . . ?
N1 C3 H3A 126.7 . . ?
N1 C4 C5 110.5(3) . . ?
N1 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C10 119.4(3) . . ?
C6 C5 C4 120.1(4) . . ?
C10 C5 C4 120.5(3) . . ?
C5 C6 C7 120.4(4) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 C11 119.3(3) . . ?
C9 C8 C11 121.1(3) . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
C5 C10 C9 120.1(3) . . ?
C5 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
O1 C11 O2 124.1(3) . . ?
O1 C11 C8 120.0(3) . . ?
O2 C11 C8 115.9(3) . . ?
O1 C11 Eu1 40.48(16) . . ?
O2 C11 Eu1 83.70(19) . . ?
C8 C11 Eu1 160.3(2) . . ?
N2 C12 C13 112.3(3) . . ?
N2 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N2 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C18 C13 C14 119.0(3) . . ?
C18 C13 C12 120.2(4) . . ?
C14 C13 C12 120.7(4) . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 C19 119.6(3) . . ?
C15 C16 C19 120.6(3) . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C13 C18 C17 120.2(4) . . ?
C13 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
O3 C19 O4 121.1(3) . . ?
O3 C19 C16 120.2(3) . . ?
O4 C19 C16 118.7(3) . . ?
O3 C19 Eu1 61.98(17) . 13_655 ?
O4 C19 Eu1 59.26(17) . 13_655 ?
C16 C19 Eu1 175.6(2) . 13_655 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.090
