# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1421321'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2015-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?


_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Br14 Ce4 Cs2'
_chemical_formula_weight         1945.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pmnb
_symmetry_Int_Tables_number      62

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

_cell_length_a                   7.571(3)
_cell_length_b                   13.666(5)
_cell_length_c                   13.860(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1434.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_chemical_formula_analytical     ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    28.223
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.094


_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  ?
_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            13971
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         25.35
_reflns_number_total             1410
_reflns_number_gt                1101
_reflns_threshold_expression     >2sigma(I)

_computing_structure_solution    ?
_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)+(0.1175P)²+51.6893P] 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     SHELXL
_refine_ls_extinction_coef       0.00000(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1410
_refine_ls_number_parameters     53
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.2209
_refine_ls_wR_factor_gt          0.2000
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          1.140
_refine_ls_shift/su_mean         0.022

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
Ce1 Ce 0.7500 0.75070(11) 0.16134(10) 0.0231(5) Uani 1 2 d S . .
Ce2 Ce 0.7500 0.76666(11) 0.46317(9) 0.0230(5) Uani 1 2 d S . .
Cs1 Cs 0.2500 0.05235(16) 0.19081(12) 0.0378(6) Uani 1 2 d S . .
Br1 Br 0.7500 0.5984(2) 0.31659(16) 0.0285(7) Uani 1 2 d S . .
Br2 Br 0.9985(2) 0.82854(17) 0.30985(12) 0.0337(6) Uani 1 1 d . . .
Br3 Br 0.9911(2) 0.87370(14) 0.04251(13) 0.0275(6) Uani 1 1 d . . .
Br4 Br 0.0084(2) 0.61060(14) 0.08189(13) 0.0286(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ce1 0.0205(8) 0.0346(10) 0.0141(7) 0.0001(5) 0.000 0.000
Ce2 0.0225(8) 0.0330(9) 0.0135(7) -0.0017(5) 0.000 0.000
Cs1 0.0352(10) 0.0517(13) 0.0265(10) -0.0061(7) 0.000 0.000
Br1 0.0323(14) 0.0387(16) 0.0144(12) 0.0009(9) 0.000 0.000
Br2 0.0303(11) 0.0547(15) 0.0159(10) 0.0017(8) 0.0001(6) -0.0137(9)
Br3 0.0285(10) 0.0311(11) 0.0229(10) 0.0022(7) 0.0061(6) 0.0015(7)
Br4 0.0300(10) 0.0320(12) 0.0237(10) 0.0023(7) 0.0057(7) 0.0011(7)

_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
Ce1 Br4 2.951(2) 7_655 ?
Ce1 Br4 2.951(2) 1_655 ?
Ce1 Br3 2.978(2) . ?
Ce1 Br3 2.978(2) 7_755 ?
Ce1 Br2 2.985(2) . ?
Ce1 Br2 2.985(2) 7_755 ?
Ce1 Br1 2.994(3) . ?
Ce2 Br3 2.955(2) 2_765 ?
Ce2 Br3 2.955(2) 8_576 ?
Ce2 Br2 2.961(2) . ?
Ce2 Br2 2.961(2) 7_755 ?
Ce2 Br4 2.978(2) 2_665 ?
Ce2 Br4 2.978(2) 8_676 ?
Ce2 Br1 3.069(3) . ?
Cs1 Br4 3.729(3) 4_545 ?
Cs1 Br4 3.729(3) 6_556 ?
Cs1 Br3 3.746(3) 1_445 ?
Cs1 Br3 3.746(3) 7_745 ?
Cs1 Br1 3.8388(16) 6_556 ?
Cs1 Br1 3.8388(16) 6_456 ?
Cs1 Br3 3.848(3) 5_665 ?
Cs1 Br3 3.848(3) 3_465 ?
Cs1 Br2 3.963(3) 1_445 ?
Cs1 Br2 3.963(3) 7_745 ?
Cs1 Br2 4.228(3) 4_645 ?
Cs1 Br2 4.228(3) 6_456 ?
Br1 Cs1 3.8388(16) 6_566 ?
Br1 Cs1 3.8388(16) 6_666 ?
Br2 Cs1 3.963(3) 1_665 ?
Br2 Cs1 4.228(3) 6_666 ?
Br3 Ce2 2.955(2) 2_764 ?
Br3 Cs1 3.746(3) 1_665 ?
Br3 Cs1 3.848(3) 5_665 ?
Br4 Ce1 2.951(2) 1_455 ?
Br4 Ce2 2.978(2) 2_664 ?
Br4 Cs1 3.729(3) 6_566 ?


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
Br4 Ce1 Br4 83.07(9) 7_655 1_655 ?
Br4 Ce1 Br3 124.49(7) 7_655 . ?
Br4 Ce1 Br3 75.73(6) 1_655 . ?
Br4 Ce1 Br3 75.73(6) 7_655 7_755 ?
Br4 Ce1 Br3 124.49(7) 1_655 7_755 ?
Br3 Ce1 Br3 75.59(8) . 7_755 ?
Br4 Ce1 Br2 155.04(7) 7_655 . ?
Br4 Ce1 Br2 94.05(6) 1_655 . ?
Br3 Ce1 Br2 78.11(6) . . ?
Br3 Ce1 Br2 124.51(8) 7_755 . ?
Br4 Ce1 Br2 94.05(6) 7_655 7_755 ?
Br4 Ce1 Br2 155.04(7) 1_655 7_755 ?
Br3 Ce1 Br2 124.51(8) . 7_755 ?
Br3 Ce1 Br2 78.11(6) 7_755 7_755 ?
Br2 Ce1 Br2 78.15(8) . 7_755 ?
Br4 Ce1 Br1 79.46(6) 7_655 . ?
Br4 Ce1 Br1 79.46(6) 1_655 . ?
Br3 Ce1 Br1 142.18(4) . . ?
Br3 Ce1 Br1 142.18(4) 7_755 . ?
Br2 Ce1 Br1 75.65(7) . . ?
Br2 Ce1 Br1 75.65(7) 7_755 . ?
Br3 Ce2 Br3 83.12(9) 2_765 8_576 ?
Br3 Ce2 Br2 91.77(6) 2_765 . ?
Br3 Ce2 Br2 150.91(8) 8_576 . ?
Br3 Ce2 Br2 150.91(8) 2_765 7_755 ?
Br3 Ce2 Br2 91.77(6) 8_576 7_755 ?
Br2 Ce2 Br2 78.88(8) . 7_755 ?
Br3 Ce2 Br4 75.67(6) 2_765 2_665 ?
Br3 Ce2 Br4 124.58(7) 8_576 2_665 ?
Br2 Ce2 Br4 81.11(6) . 2_665 ?
Br2 Ce2 Br4 128.75(8) 7_755 2_665 ?
Br3 Ce2 Br4 124.58(7) 2_765 8_676 ?
Br3 Ce2 Br4 75.67(6) 8_576 8_676 ?
Br2 Ce2 Br4 128.75(8) . 8_676 ?
Br2 Ce2 Br4 81.11(6) 7_755 8_676 ?
Br4 Ce2 Br4 75.80(8) 2_665 8_676 ?
Br3 Ce2 Br1 76.11(6) 2_765 . ?
Br3 Ce2 Br1 76.11(6) 8_576 . ?
Br2 Ce2 Br1 74.86(7) . . ?
Br2 Ce2 Br1 74.86(7) 7_755 . ?
Br4 Ce2 Br1 142.00(4) 2_665 . ?
Br4 Ce2 Br1 142.00(4) 8_676 . ?
Br4 Cs1 Br4 58.75(6) 4_545 6_556 ?
Br4 Cs1 Br3 149.27(7) 4_545 1_445 ?
Br4 Cs1 Br3 110.25(5) 6_556 1_445 ?
Br4 Cs1 Br3 110.25(5) 4_545 7_745 ?
Br4 Cs1 Br3 149.27(7) 6_556 7_745 ?
Br3 Cs1 Br3 63.12(6) 1_445 7_745 ?
Br4 Cs1 Br1 60.26(5) 4_545 6_556 ?
Br4 Cs1 Br1 118.12(6) 6_556 6_556 ?
Br3 Cs1 Br1 127.47(6) 1_445 6_556 ?
Br3 Cs1 Br1 64.91(5) 7_745 6_556 ?
Br4 Cs1 Br1 118.12(6) 4_545 6_456 ?
Br4 Cs1 Br1 60.26(5) 6_556 6_456 ?
Br3 Cs1 Br1 64.91(5) 1_445 6_456 ?
Br3 Cs1 Br1 127.47(6) 7_745 6_456 ?
Br1 Cs1 Br1 160.88(11) 6_556 6_456 ?
Br4 Cs1 Br3 152.44(8) 4_545 5_665 ?
Br4 Cs1 Br3 114.91(5) 6_556 5_665 ?
Br3 Cs1 Br3 57.44(6) 1_445 5_665 ?
Br3 Cs1 Br3 87.61(5) 7_745 5_665 ?
Br1 Cs1 Br3 113.72(6) 6_556 5_665 ?
Br1 Cs1 Br3 57.78(5) 6_456 5_665 ?
Br4 Cs1 Br3 114.91(5) 4_545 3_465 ?
Br4 Cs1 Br3 152.44(8) 6_556 3_465 ?
Br3 Cs1 Br3 87.61(5) 1_445 3_465 ?
Br3 Cs1 Br3 57.44(6) 7_745 3_465 ?
Br1 Cs1 Br3 57.78(5) 6_556 3_465 ?
Br1 Cs1 Br3 113.71(6) 6_456 3_465 ?
Br3 Cs1 Br3 56.62(6) 5_665 3_465 ?
Br4 Cs1 Br2 92.79(6) 4_545 1_445 ?
Br4 Cs1 Br2 65.00(5) 6_556 1_445 ?
Br3 Cs1 Br2 58.26(5) 1_445 1_445 ?
Br3 Cs1 Br2 88.68(6) 7_745 1_445 ?
Br1 Cs1 Br2 127.70(7) 6_556 1_445 ?
Br1 Cs1 Br2 70.35(6) 6_456 1_445 ?
Br3 Cs1 Br2 108.95(5) 5_665 1_445 ?
Br3 Cs1 Br2 141.30(7) 3_465 1_445 ?
Br4 Cs1 Br2 65.00(5) 4_545 7_745 ?
Br4 Cs1 Br2 92.79(6) 6_556 7_745 ?
Br3 Cs1 Br2 88.68(6) 1_445 7_745 ?
Br3 Cs1 Br2 58.26(5) 7_745 7_745 ?
Br1 Cs1 Br2 70.35(6) 6_556 7_745 ?
Br1 Cs1 Br2 127.70(7) 6_456 7_745 ?
Br3 Cs1 Br2 141.30(7) 5_665 7_745 ?
Br3 Cs1 Br2 108.95(5) 3_465 7_745 ?
Br2 Cs1 Br2 57.44(7) 1_445 7_745 ?
Br4 Cs1 Br2 65.81(5) 4_545 4_645 ?
Br4 Cs1 Br2 91.84(6) 6_556 4_645 ?
Br3 Cs1 Br2 144.74(6) 1_445 4_645 ?
Br3 Cs1 Br2 110.18(5) 7_745 4_645 ?
Br1 Cs1 Br2 53.80(5) 6_556 4_645 ?
Br1 Cs1 Br2 107.33(7) 6_456 4_645 ?
Br3 Cs1 Br2 88.70(6) 5_665 4_645 ?
Br3 Cs1 Br2 63.26(5) 3_465 4_645 ?
Br2 Cs1 Br2 155.02(5) 1_445 4_645 ?
Br2 Cs1 Br2 118.27(5) 7_745 4_645 ?
Br4 Cs1 Br2 91.84(6) 4_545 6_456 ?
Br4 Cs1 Br2 65.81(5) 6_556 6_456 ?
Br3 Cs1 Br2 110.18(5) 1_445 6_456 ?
Br3 Cs1 Br2 144.74(6) 7_745 6_456 ?
Br1 Cs1 Br2 107.33(7) 6_556 6_456 ?
Br1 Cs1 Br2 53.80(5) 6_456 6_456 ?
Br3 Cs1 Br2 63.26(5) 5_665 6_456 ?
Br3 Cs1 Br2 88.70(6) 3_465 6_456 ?
Br2 Cs1 Br2 118.27(5) 1_445 6_456 ?
Br2 Cs1 Br2 155.02(5) 7_745 6_456 ?
Br2 Cs1 Br2 53.54(6) 4_645 6_456 ?
Ce1 Br1 Ce2 87.41(9) . . ?
Ce1 Br1 Cs1 95.44(5) . 6_566 ?
Ce2 Br1 Cs1 98.08(5) . 6_566 ?
Ce1 Br1 Cs1 95.44(5) . 6_666 ?
Ce2 Br1 Cs1 98.08(5) . 6_666 ?
Cs1 Br1 Cs1 160.88(11) 6_566 6_666 ?
Ce2 Br2 Ce1 89.58(6) . . ?
Ce2 Br2 Cs1 145.53(8) . 1_665 ?
Ce1 Br2 Cs1 106.91(6) . 1_665 ?
Ce2 Br2 Cs1 91.88(6) . 6_666 ?
Ce1 Br2 Cs1 87.95(6) . 6_666 ?
Cs1 Br2 Cs1 118.15(5) 1_665 6_666 ?
Ce2 Br3 Ce1 104.24(7) 2_764 . ?
Ce2 Br3 Cs1 106.27(6) 2_764 1_665 ?
Ce1 Br3 Cs1 112.65(7) . 1_665 ?
Ce2 Br3 Cs1 99.93(6) 2_764 5_665 ?
Ce1 Br3 Cs1 108.80(6) . 5_665 ?
Cs1 Br3 Cs1 122.56(6) 1_665 5_665 ?
Ce1 Br4 Ce2 104.36(7) 1_455 2_664 ?
Ce1 Br4 Cs1 98.54(6) 1_455 6_566 ?
Ce2 Br4 Cs1 106.61(6) 2_664 6_566 ?


_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         5.646
_refine_diff_density_min         -3.020
_refine_diff_density_rms         0.612
