# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

 
data_i4mcm
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Br10 Cs2 Pb4' 
_chemical_formula_weight          1893.68

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'
 'Pb'  'Pb'  -3.3944  10.1111
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       tetragonal
_space_group_IT_number            140
_space_group_name_H-M_alt         'I 4/m c m'
_space_group_name_Hall            '-I 4 2c'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-y, x, z'
 'y, -x, z'
 '-x, y, -z+1/2'
 'x, -y, -z+1/2'
 'y, x, -z+1/2'
 '-y, -x, -z+1/2'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 '-y+1/2, x+1/2, z+1/2'
 'y+1/2, -x+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1'
 'x+1/2, -y+1/2, -z+1'
 'y+1/2, x+1/2, -z+1'
 '-y+1/2, -x+1/2, -z+1'
 '-x, -y, -z'
 'x, y, -z'
 'y, -x, -z'
 '-y, x, -z'
 'x, -y, z-1/2'
 '-x, y, z-1/2'
 '-y, -x, z-1/2'
 'y, x, z-1/2'
 '-x+1/2, -y+1/2, -z+1/2'
 'x+1/2, y+1/2, -z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 '-y+1/2, x+1/2, -z+1/2'
 'x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, z'
 '-y+1/2, -x+1/2, z'
 'y+1/2, x+1/2, z'
 
_cell_length_a                    8.45060(10)
_cell_length_b                    8.45060(10)
_cell_length_c                    15.0669(5)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      1075.97(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     5.845          
_exptl_crystal_F_000              1576
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_absorpt_coefficient_mu     53.080
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             3967
_diffrn_reflns_av_unetI/netI      0.0341
_diffrn_reflns_av_R_equivalents   0.0803
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          3.409
_diffrn_reflns_theta_max          30.225
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.963
_diffrn_measured_fraction_theta_full  0.996
_diffrn_reflns_Laue_measured_fraction_max    0.963
_diffrn_reflns_Laue_measured_fraction_full   0.996
_diffrn_reflns_point_group_measured_fraction_max   0.963
_diffrn_reflns_point_group_measured_fraction_full  0.996
_reflns_number_total              438
_reflns_number_gt                 415
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1300P)²+9.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef        0.0018(4)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          438
_refine_ls_number_parameters      16
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0562
_refine_ls_R_factor_gt            0.0544
_refine_ls_wR_factor_ref          0.1646
_refine_ls_wR_factor_gt           0.1625
_refine_ls_goodness_of_fit_ref    1.080
_refine_ls_restrained_S_all       1.080
_refine_ls_shift/su_max           0.000
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Pb1 Pb 0.33107(5) 0.16893(5) 0.000000 0.0166(5) Uani 1 4 d S T P . .
Br1 Br 0.000000 0.000000 0.000000 0.0136(7) Uani 1 8 d S T P . .
Br2 Br 0.15368(12) 0.34632(12) -0.12974(12) 0.0158(5) Uani 1 2 d S T P . .
Cs1 Cs 0.000000 0.000000 0.250000 0.0162(5) Uani 1 8 d S T 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
Pb1 Br2 2.8836(17) 18 ?
Pb1 Br2 2.8836(17) . ?
Pb1 Br1 3.1409(2) . ?
Pb1 Br1 3.1409(2) 13_554 ?
Br1 Cs1 3.76673(13) 17 ?
Br1 Cs1 3.76673(13) . ?
Br2 Cs1 3.6789(10) 17 ?
Br2 Cs1 3.6789(10) 9_554 ?
 
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
Br2 Pb1 Br2 85.36(7) 18 . ?
Br2 Pb1 Br1 76.894(11) 18 . ?
Br2 Pb1 Br1 76.893(11) . . ?
Br2 Pb1 Br1 76.894(11) 18 13_554 ?
Br2 Pb1 Br1 76.893(11) . 13_554 ?
Br1 Pb1 Br1 144.07(2) . 13_554 ?
Pb1 Br1 Pb1 180.0 . 17 ?
Pb1 Br1 Pb1 90.0 . 19 ?
Pb1 Br1 Pb1 90.0 17 19 ?
Pb1 Br1 Pb1 90.0 . 3 ?
Pb1 Br1 Pb1 90.0 17 3 ?
Pb1 Br1 Pb1 180.000(14) 19 3 ?
Pb1 Br1 Cs1 90.0 . 17 ?
Pb1 Br1 Cs1 90.0 17 17 ?
Pb1 Br1 Cs1 90.0 19 17 ?
Pb1 Br1 Cs1 90.0 3 17 ?
Pb1 Br1 Cs1 90.0 . . ?
Pb1 Br1 Cs1 90.0 17 . ?
Pb1 Br1 Cs1 90.0 19 . ?
Pb1 Br1 Cs1 90.0 3 . ?
Cs1 Br1 Cs1 180.0 17 . ?
Pb1 Br2 Cs1 95.96(3) . 17 ?
Pb1 Br2 Cs1 95.96(3) . 9_554 ?
Cs1 Br2 Cs1 108.61(4) 17 9_554 ?
Br2 Cs1 Br2 143.53(4) 10 17 ?
Br2 Cs1 Br2 138.66(4) 10 20 ?
Br2 Cs1 Br2 75.96(2) 17 20 ?
Br2 Cs1 Br2 75.96(2) 10 12_455 ?
Br2 Cs1 Br2 138.66(4) 17 12_455 ?
Br2 Cs1 Br2 71.39(4) 20 12_455 ?
Br2 Cs1 Br2 120.99(5) 10 9_445 ?
Br2 Cs1 Br2 71.39(4) 17 9_445 ?
Br2 Cs1 Br2 74.60(5) 20 9_445 ?
Br2 Cs1 Br2 75.96(2) 12_455 9_445 ?
Br2 Cs1 Br2 71.39(4) 10 18 ?
Br2 Cs1 Br2 120.99(5) 17 18 ?
Br2 Cs1 Br2 75.96(2) 20 18 ?
Br2 Cs1 Br2 74.60(5) 12_455 18 ?
Br2 Cs1 Br2 143.53(4) 9_445 18 ?
Br2 Cs1 Br2 74.60(5) 10 19 ?
Br2 Cs1 Br2 75.96(2) 17 19 ?
Br2 Cs1 Br2 120.99(5) 20 19 ?
Br2 Cs1 Br2 143.53(4) 12_455 19 ?
Br2 Cs1 Br2 138.66(4) 9_445 19 ?
Br2 Cs1 Br2 75.96(2) 18 19 ?
Br2 Cs1 Br2 75.96(2) 10 11_545 ?
Br2 Cs1 Br2 74.60(5) 17 11_545 ?
Br2 Cs1 Br2 143.53(4) 20 11_545 ?
Br2 Cs1 Br2 120.99(5) 12_455 11_545 ?
Br2 Cs1 Br2 75.96(2) 9_445 11_545 ?
Br2 Cs1 Br2 138.66(4) 18 11_545 ?
Br2 Cs1 Br2 71.39(4) 19 11_545 ?
Br2 Cs1 Br1 119.51(2) 10 . ?
Br2 Cs1 Br1 60.49(2) 17 . ?
Br2 Cs1 Br1 60.49(2) 20 . ?
Br2 Cs1 Br1 119.51(2) 12_455 . ?
Br2 Cs1 Br1 119.51(2) 9_445 . ?
Br2 Cs1 Br1 60.49(2) 18 . ?
Br2 Cs1 Br1 60.49(2) 19 . ?
Br2 Cs1 Br1 119.51(2) 11_545 . ?
Br2 Cs1 Br1 60.49(2) 10 5 ?
Br2 Cs1 Br1 119.51(2) 17 5 ?
Br2 Cs1 Br1 119.51(2) 20 5 ?
Br2 Cs1 Br1 60.49(2) 12_455 5 ?
Br2 Cs1 Br1 60.49(2) 9_445 5 ?
Br2 Cs1 Br1 119.51(2) 18 5 ?
Br2 Cs1 Br1 119.51(2) 19 5 ?
Br2 Cs1 Br1 60.49(2) 11_545 5 ?
Br1 Cs1 Br1 180.0 . 5 ?
 
 
_refine_diff_density_max    5.582
_refine_diff_density_min   -5.408
_refine_diff_density_rms    0.925



