# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_InOF-14-Eu
_database_code_depnum_ccdc_archive 'CCDC 1400146'
_audit_update_record             
;
2015-05-10 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        InOF-14
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4.50 H1.50 Eu0.25 In0.25 O4'
_chemical_formula_weight         186.25

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'
In In 0.0822 5.0449 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P42/mcm

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

_cell_length_a                   12.6261(5)
_cell_length_b                   12.6261(5)
_cell_length_c                   29.234(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4660.4(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    13.860
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7964
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         64.99
_reflns_number_total             2172
_reflns_number_gt                1637
_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          SQUEEZE

_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)+(0.1543P)²+1.1379P] 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         2172
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.2242
_refine_ls_wR_factor_gt          0.2129
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
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
1 -0.008 0.005 -0.004 2801.3 358.4
_platon_squeeze_details          
;
;

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 0.62749(5) 0.62749(5) 0.5000 0.0559(4) Uani 1 4 d S . .
In1 In 0.5000 1.0000 0.2500 0.0635(4) Uani 1 4 d S . .
O2 O 0.5127(8) 0.8807(7) 0.3166(4) 0.121(2) Uani 1 1 d . . .
O1 O 0.3717(7) 0.9036(8) 0.2758(4) 0.121(2) Uani 1 1 d . . .
C2 C 0.3673(7) 0.7678(7) 0.3320(3) 0.068(2) Uani 1 1 d . . .
C5 C 0.4233(9) 0.8557(7) 0.3070(4) 0.081(3) Uani 1 1 d . . .
C3 C 0.4060(8) 0.7255(8) 0.3718(3) 0.078(3) Uani 1 1 d . . .
H3 H 0.4671 0.7562 0.3854 0.094 Uiso 1 1 calc R . .
O3 O 0.4832(8) 0.6413(7) 0.4506(4) 0.121(2) Uani 1 1 d . . .
C4 C 0.3592(9) 0.6408(9) 0.3925(7) 0.095(5) Uani 1 2 d S . .
C1 C 0.2787(7) 0.7213(7) 0.3118(5) 0.065(3) Uani 1 2 d S . .
H1 H 0.2502 0.7498 0.2844 0.078 Uiso 1 2 calc SR . .
C6 C 0.4044(13) 0.5956(13) 0.4344(8) 0.121(8) Uani 1 2 d S . .
O4 O 0.7082(8) 0.7082(8) 0.5697(8) 0.187(8) Uani 1 2 d S . .
O5 O 0.8133(13) 0.580(2) 0.5182(9) 0.187(16) Uani 0.50 1 d P . .


_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 O3 2.331(9) 16 ?
Eu1 O3 2.331(9) . ?
Eu1 O3 2.331(9) 7_556 ?
Eu1 O3 2.331(9) 11_556 ?
Eu1 O5 2.48(2) 11_556 ?
Eu1 O5 2.48(2) . ?
Eu1 O5 2.48(2) 16 ?
Eu1 O5 2.48(2) 7_556 ?
Eu1 O4 2.495(19) . ?
Eu1 O4 2.495(19) 11_556 ?
In1 O1 2.162(8) 3_675 ?
In1 O1 2.162(8) 6_655 ?
In1 O1 2.162(8) . ?
In1 O1 2.162(8) 5_575 ?
In1 O2 2.468(8) 6_655 ?
In1 O2 2.468(8) 3_675 ?
In1 O2 2.468(8) . ?
In1 O2 2.468(8) 5_575 ?
In1 C5 2.651(11) 3_675 ?
In1 C5 2.651(11) 6_655 ?
In1 C5 2.651(11) . ?
In1 C5 2.651(11) 5_575 ?
O2 C5 1.206(13) . ?
O1 C5 1.274(14) . ?
C2 C3 1.370(13) . ?
C2 C1 1.394(11) . ?
C2 C5 1.506(13) . ?
C3 C4 1.364(13) . ?
C3 H3 0.9500 . ?
O3 C6 1.244(11) . ?
C4 C3 1.364(13) 15_665 ?
C4 C6 1.47(2) . ?
C1 C2 1.394(11) 15_665 ?
C1 H1 0.9500 . ?
C6 O3 1.244(11) 15_665 ?
O5 O5 1.06(5) 11_556 ?

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
O3 Eu1 O3 74.5(6) 16 . ?
O3 Eu1 O3 76.5(6) 16 7_556 ?
O3 Eu1 O3 120.0(4) . 7_556 ?
O3 Eu1 O3 120.0(4) 16 11_556 ?
O3 Eu1 O3 76.5(6) . 11_556 ?
O3 Eu1 O3 74.5(6) 7_556 11_556 ?
O3 Eu1 O5 67.0(7) 16 11_556 ?
O3 Eu1 O5 128.7(7) . 11_556 ?
O3 Eu1 O5 82.8(7) 7_556 11_556 ?
O3 Eu1 O5 153.0(7) 11_556 11_556 ?
O3 Eu1 O5 82.8(7) 16 . ?
O3 Eu1 O5 153.0(7) . . ?
O3 Eu1 O5 67.0(7) 7_556 . ?
O3 Eu1 O5 128.7(7) 11_556 . ?
O5 Eu1 O5 24.7(12) 11_556 . ?
O3 Eu1 O5 153.0(7) 16 16 ?
O3 Eu1 O5 82.8(7) . 16 ?
O3 Eu1 O5 128.7(7) 7_556 16 ?
O3 Eu1 O5 67.0(7) 11_556 16 ?
O5 Eu1 O5 120.1(12) 11_556 16 ?
O5 Eu1 O5 114.2(12) . 16 ?
O3 Eu1 O5 128.7(7) 16 7_556 ?
O3 Eu1 O5 67.0(7) . 7_556 ?
O3 Eu1 O5 153.0(7) 7_556 7_556 ?
O3 Eu1 O5 82.8(7) 11_556 7_556 ?
O5 Eu1 O5 114.2(12) 11_556 7_556 ?
O5 Eu1 O5 120.1(12) . 7_556 ?
O5 Eu1 O5 24.7(12) 16 7_556 ?
O3 Eu1 O4 142.6(3) 16 . ?
O3 Eu1 O4 142.6(3) . . ?
O3 Eu1 O4 77.5(4) 7_556 . ?
O3 Eu1 O4 77.5(4) 11_556 . ?
O5 Eu1 O4 83.5(7) 11_556 . ?
O5 Eu1 O4 62.4(6) . . ?
O5 Eu1 O4 62.4(6) 16 . ?
O5 Eu1 O4 83.5(7) 7_556 . ?
O3 Eu1 O4 77.5(4) 16 11_556 ?
O3 Eu1 O4 77.5(4) . 11_556 ?
O3 Eu1 O4 142.6(3) 7_556 11_556 ?
O3 Eu1 O4 142.6(3) 11_556 11_556 ?
O5 Eu1 O4 62.4(6) 11_556 11_556 ?
O5 Eu1 O4 83.5(7) . 11_556 ?
O5 Eu1 O4 83.5(7) 16 11_556 ?
O5 Eu1 O4 62.4(6) 7_556 11_556 ?
O4 Eu1 O4 109.4(10) . 11_556 ?
O1 In1 O1 82.9(5) 3_675 6_655 ?
O1 In1 O1 139.2(5) 3_675 . ?
O1 In1 O1 111.4(6) 6_655 . ?
O1 In1 O1 111.4(6) 3_675 5_575 ?
O1 In1 O1 139.2(5) 6_655 5_575 ?
O1 In1 O1 82.9(5) . 5_575 ?
O1 In1 O2 131.9(4) 3_675 6_655 ?
O1 In1 O2 55.3(3) 6_655 6_655 ?
O1 In1 O2 83.3(4) . 6_655 ?
O1 In1 O2 91.1(4) 5_575 6_655 ?
O1 In1 O2 55.3(3) 3_675 3_675 ?
O1 In1 O2 131.9(4) 6_655 3_675 ?
O1 In1 O2 91.1(4) . 3_675 ?
O1 In1 O2 83.3(4) 5_575 3_675 ?
O2 In1 O2 172.5(5) 6_655 3_675 ?
O1 In1 O2 91.1(4) 3_675 . ?
O1 In1 O2 83.3(4) 6_655 . ?
O1 In1 O2 55.3(3) . . ?
O1 In1 O2 131.9(4) 5_575 . ?
O2 In1 O2 104.8(5) 6_655 . ?
O2 In1 O2 75.7(5) 3_675 . ?
O1 In1 O2 83.3(4) 3_675 5_575 ?
O1 In1 O2 91.1(4) 6_655 5_575 ?
O1 In1 O2 131.9(4) . 5_575 ?
O1 In1 O2 55.3(3) 5_575 5_575 ?
O2 In1 O2 75.7(5) 6_655 5_575 ?
O2 In1 O2 104.8(5) 3_675 5_575 ?
O2 In1 O2 172.5(5) . 5_575 ?
O1 In1 C5 28.4(3) 3_675 3_675 ?
O1 In1 C5 109.4(4) 6_655 3_675 ?
O1 In1 C5 116.2(4) . 3_675 ?
O1 In1 C5 96.0(4) 5_575 3_675 ?
O2 In1 C5 159.9(4) 6_655 3_675 ?
O2 In1 C5 26.9(3) 3_675 3_675 ?
O2 In1 C5 84.2(3) . 3_675 ?
O2 In1 C5 93.0(4) 5_575 3_675 ?
O1 In1 C5 109.4(4) 3_675 6_655 ?
O1 In1 C5 28.4(3) 6_655 6_655 ?
O1 In1 C5 96.0(4) . 6_655 ?
O1 In1 C5 116.2(4) 5_575 6_655 ?
O2 In1 C5 26.9(3) 6_655 6_655 ?
O2 In1 C5 159.9(4) 3_675 6_655 ?
O2 In1 C5 93.0(3) . 6_655 ?
O2 In1 C5 84.2(3) 5_575 6_655 ?
C5 In1 C5 137.2(5) 3_675 6_655 ?
O1 In1 C5 116.2(4) 3_675 . ?
O1 In1 C5 96.0(4) 6_655 . ?
O1 In1 C5 28.4(3) . . ?
O1 In1 C5 109.4(4) 5_575 . ?
O2 In1 C5 93.0(3) 6_655 . ?
O2 In1 C5 84.2(3) 3_675 . ?
O2 In1 C5 26.9(3) . . ?
O2 In1 C5 159.9(4) 5_575 . ?
C5 In1 C5 102.2(5) 3_675 . ?
C5 In1 C5 93.2(4) 6_655 . ?
O1 In1 C5 96.0(4) 3_675 5_575 ?
O1 In1 C5 116.2(4) 6_655 5_575 ?
O1 In1 C5 109.4(4) . 5_575 ?
O1 In1 C5 28.4(3) 5_575 5_575 ?
O2 In1 C5 84.2(3) 6_655 5_575 ?
O2 In1 C5 93.0(3) 3_675 5_575 ?
O2 In1 C5 159.9(4) . 5_575 ?
O2 In1 C5 26.9(3) 5_575 5_575 ?
C5 In1 C5 93.2(4) 3_675 5_575 ?
C5 In1 C5 102.2(5) 6_655 5_575 ?
C5 In1 C5 137.2(5) . 5_575 ?
C5 O2 In1 85.0(7) . . ?
C5 O1 In1 97.6(7) . . ?
C3 C2 C1 118.7(9) . . ?
C3 C2 C5 122.2(9) . . ?
C1 C2 C5 118.8(9) . . ?
O2 C5 O1 121.6(10) . . ?
O2 C5 C2 121.2(11) . . ?
O1 C5 C2 117.2(9) . . ?
O2 C5 In1 68.0(6) . . ?
O1 C5 In1 53.9(6) . . ?
C2 C5 In1 169.5(8) . . ?
C4 C3 C2 121.9(10) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C6 O3 Eu1 145.8(9) . . ?
C3 C4 C3 118.9(15) 15_665 . ?
C3 C4 C6 120.5(7) 15_665 . ?
C3 C4 C6 120.5(7) . . ?
C2 C1 C2 119.8(12) . 15_665 ?
C2 C1 H1 120.1 . . ?
C2 C1 H1 120.1 15_665 . ?
O3 C6 O3 126.6(16) . 15_665 ?
O3 C6 C4 116.7(8) . . ?
O3 C6 C4 116.7(8) 15_665 . ?
O5 O5 Eu1 77.6(6) 11_556 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        64.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.333
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.127

_vrf_PLAT242_InOF-14-Eu          
;
PROBLEM: Low       Ueq as Compared to Neighbors for .....        Eu1 Check

RESPONSE: Though we tried our best to recollect the data to solve this problem and refine the structure better, the vibration effect form the terminally coordinated H2O molecules still induce the large differences between the lanthanide cation and terminal guest molecules. Anyway, this problem is accepted considering the whole framework is of good quality.
;
