# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2014-04-23 at 15:06:25
#  Using CIFtbx version 3.0.4  1 Sep 2006
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.4.3
#  Request file    : c:\wingx\files\archive.reqdat
#  CIF files read  : filt1
 
#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#
 
data_global
 
#------------------ AUDIT DETAILS -------------------------------------------#
 
_audit_creation_date            2014-04-23
_audit_creation_method          'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.4
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record            ?
 
#==============================================================================
#
# SUBMISSION DETAILS
# Name and address of author for correspondence
 
_publ_contact_author_name       'Cordier, St�phane'
_publ_contact_author_address
;
ISCR UMR 6226
Universit� de Rennes 1
;
_publ_contact_author_email       'stephane.cordier@univ-rennes1.fr'
_publ_contact_author_fax         ' '
_publ_contact_author_phone       ' '
 
 
_publ_contact_letter
;
 Submission dated :2014-04-23
 
Please consider this CIF for submission to the Cambridge Crystallographic
Data Centre. I certify that all authors have seen and approved of this
submission, that all have made significant scientific contributions to the
work reported, and that all share responsibility and accountability for
the results.
 
This CIF  is submitted as a personal communication
 
This CIF is submitted as part of a journal submission
<Insert Journal details here>
 
<Insert NAME here>
;
 
 
#==============================================================================
#
# TITLE AND AUTHOR LIST
 
_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
 
# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.
 
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
?
?
;?
;
 
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#
 
data_filt1
 
_audit_creation_date                    2014-04-23T15:06:25-00:00
_audit_creation_method                  'WinGX routine CIF_UPDATE'
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;
_chemical_formula_sum                   'C6 H4 Br8 Cd Mo6 N6 O2'
_chemical_formula_weight                1519.47
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  Orthorhombic
_symmetry_space_group_name_H-M          'I m c m'
_symmetry_space_group_name_Hall         '-I 2 2a'
_symmetry_Int_Tables_number             74
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, -z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1/2, -z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y, z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'x, -y+1/2, z+1/2'
 
_cell_length_a                          10.6047(3)
_cell_length_b                          13.7982(5)
_cell_length_c                          19.7050(7)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            2883.35(17)
_cell_formula_units_Z                   4
_cell_measurement_temperature           293(2)
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_colour                   orange
_exptl_crystal_size_max                 0.12
_exptl_crystal_size_mid                 0.08
_exptl_crystal_size_min                 0.05
_exptl_crystal_density_diffrn           3.5
_exptl_crystal_F_000                    2712
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           14.349
_exptl_absorpt_correction_type          empirical
_exptl_absorpt_correction_T_min         0.3444
_exptl_absorpt_correction_T_max         0.7057
_shelx_estimated_absorpt_T_min          0.1788
_shelx_estimated_absorpt_T_max          0.488
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_ambient_temperature             293(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_reflns_av_R_equivalents         0.0479
_diffrn_reflns_number                   10141
_diffrn_reflns_limit_h_min              -11
_diffrn_reflns_limit_h_max              15
_diffrn_reflns_limit_k_min              -19
_diffrn_reflns_limit_k_max              17
_diffrn_reflns_limit_l_min              -26
_diffrn_reflns_limit_l_max              27
_diffrn_reflns_theta_min                6.955
_diffrn_reflns_theta_max                30.475
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full
                                        0.971
_diffrn_measured_fraction_theta_max
                                        0.956
_diffrn_reflns_Laue_measured_fraction_full
                                        0.971
_diffrn_reflns_Laue_measured_fraction_max
                                        0.956
_diffrn_reflns_point_group_measured_fraction_full
                                        0.971
_diffrn_reflns_point_group_measured_fraction_max
                                        0.956
_reflns_number_total                    2266
_reflns_number_gt                       1866
_reflns_threshold_expression            'I > 2σ(I)'
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_structure_refinement         'SHELXL-2014 (Sheldrick, 2014)'
 
#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#
 
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_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)+(0.0378P)²+2.1605P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           undef
_refine_ls_extinction_method            none
_refine_ls_number_reflns                2266
_refine_ls_number_parameters            81
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0475
_refine_ls_R_factor_gt                  0.0344
_refine_ls_wR_factor_ref                0.0828
_refine_ls_wR_factor_gt                 0.0791
_refine_ls_goodness_of_fit_ref          1.088
_refine_ls_restrained_S_all             1.088
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_diff_density_max                1.964
_refine_diff_density_min                -1.765
_refine_diff_density_rms                0.251
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
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_calc_flag
    _atom_site_disorder_assembly
    _atom_site_disorder_group
Cd1 Cd 0.75 0.36626(4) 0 0.01665(16) Uani 1 d . .
Mo1 Mo 0.25 0.13352(3) 0.20171(2) 0.01138(13) Uani 1 d . .
Mo2 Mo 0.37450(3) 0.29873(3) 0.19224(2) 0.01299(11) Uani 1 d . .
Br1 Br 0.49540(5) 0.36418(3) 0.29718(2) 0.02079(13) Uani 1 d . .
Br2 Br 0.25 0.46086(4) 0.18425(3) 0.02097(16) Uani 1 d . .
Br3 Br 0.25 0.23095(5) 0.08919(3) 0.02113(16) Uani 1 d . .
N1 N 0.25 -0.0708(5) 0.1101(4) 0.0445(17) Uani 1 d . .
O1 O 0.75 0.1919(7) 0 0.047(2) Uani 1 d . .
C2 C 0.5209(5) 0.3527(3) 0.1211(2) 0.0257(11) Uani 1 d . .
N2 N 0.5980(5) 0.3723(3) 0.0823(2) 0.0363(11) Uani 1 d . .
C1 C 0.25 -0.0036(4) 0.1415(3) 0.0112(11) Uani 1 d . .
O2 O 0.7940(11) 0.5386(7) 0 0.045(4) Uani 0.5 d . .
 
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_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
Cd1 N2 2.289(5) . ?
Cd1 N2 2.289(5) 11_755 ?
Cd1 N2 2.289(5) 10 ?
Cd1 N2 2.289(5) 4_655 ?
Cd1 O1 2.405(9) . ?
Cd1 O2 2.423(9) . ?
Cd1 O2 2.423(9) 11_755 ?
Mo1 C1 2.232(6) . ?
Mo1 Br3 2.5929(7) . ?
Mo1 Br2 2.5973(8) 13 ?
Mo1 Br1 2.6027(5) 7_455 ?
Mo1 Br1 2.6027(5) 13 ?
Mo1 Mo2 2.6409(5) . ?
Mo1 Mo2 2.6410(5) 11_655 ?
Mo1 Mo2 2.6429(5) 7_455 ?
Mo1 Mo2 2.6429(5) 13 ?
Mo2 C2 2.221(5) . ?
Mo2 Br1 2.5953(6) . ?
Mo2 Br1 2.5962(5) 7_455 ?
Mo2 Br3 2.5964(6) . ?
Mo2 Br2 2.6024(6) . ?
Mo2 Mo2 2.6406(7) 11_655 ?
Mo2 Mo1 2.6429(5) 13 ?
Mo2 Mo2 2.6439(7) 7_455 ?
Br1 Mo2 2.5962(5) 7_455 ?
Br1 Mo1 2.6026(5) 13 ?
Br2 Mo1 2.5973(8) 13 ?
Br2 Mo2 2.6024(6) 11_655 ?
Br3 Mo2 2.5964(6) 11_655 ?
N1 C1 1.116(8) . ?
C2 N2 1.150(6) . ?
O2 O2 0.93(2) 11_755 ?
 
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
N2 Cd1 N2 89.6(3) . 11_755 ?
N2 Cd1 N2 90.3(3) . 10 ?
N2 Cd1 N2 175.9(2) 11_755 10 ?
N2 Cd1 N2 175.9(2) . 4_655 ?
N2 Cd1 N2 90.3(3) 11_755 4_655 ?
N2 Cd1 N2 89.6(3) 10 4_655 ?
N2 Cd1 O1 92.07(12) . . ?
N2 Cd1 O1 92.07(12) 11_755 . ?
N2 Cd1 O1 92.07(12) 10 . ?
N2 Cd1 O1 92.07(12) 4_655 . ?
N2 Cd1 O2 95.8(2) . . ?
N2 Cd1 O2 80.1(2) 11_755 . ?
N2 Cd1 O2 95.8(2) 10 . ?
N2 Cd1 O2 80.1(2) 4_655 . ?
O1 Cd1 O2 168.9(3) . . ?
N2 Cd1 O2 80.1(2) . 11_755 ?
N2 Cd1 O2 95.8(2) 11_755 11_755 ?
N2 Cd1 O2 80.1(2) 10 11_755 ?
N2 Cd1 O2 95.8(2) 4_655 11_755 ?
O1 Cd1 O2 168.9(3) . 11_755 ?
O2 Cd1 O2 22.2(6) . 11_755 ?
C1 Mo1 Br3 89.15(15) . . ?
C1 Mo1 Br2 91.99(15) . 13 ?
Br3 Mo1 Br2 178.86(3) . 13 ?
C1 Mo1 Br1 90.849(14) . 7_455 ?
Br3 Mo1 Br1 90.051(14) . 7_455 ?
Br2 Mo1 Br1 89.932(14) 13 7_455 ?
C1 Mo1 Br1 90.849(14) . 13 ?
Br3 Mo1 Br1 90.051(14) . 13 ?
Br2 Mo1 Br1 89.932(14) 13 13 ?
Br1 Mo1 Br1 178.30(3) 7_455 13 ?
C1 Mo1 Mo2 133.93(11) . . ?
Br3 Mo1 Mo2 59.473(16) . . ?
Br2 Mo1 Mo2 119.60(2) 13 . ?
Br1 Mo1 Mo2 59.349(13) 7_455 . ?
Br1 Mo1 Mo2 119.337(19) 13 . ?
C1 Mo1 Mo2 133.93(11) . 11_655 ?
Br3 Mo1 Mo2 59.473(16) . 11_655 ?
Br2 Mo1 Mo2 119.60(2) 13 11_655 ?
Br1 Mo1 Mo2 119.337(19) 7_455 11_655 ?
Br1 Mo1 Mo2 59.348(13) 13 11_655 ?
Mo2 Mo1 Mo2 59.991(19) . 11_655 ?
C1 Mo1 Mo2 136.03(10) . 7_455 ?
Br3 Mo1 Mo2 119.52(2) . 7_455 ?
Br2 Mo1 Mo2 59.548(16) 13 7_455 ?
Br1 Mo1 Mo2 59.302(14) 7_455 7_455 ?
Br1 Mo1 Mo2 119.24(2) 13 7_455 ?
Mo2 Mo1 Mo2 60.050(16) . 7_455 ?
Mo2 Mo1 Mo2 90.016(18) 11_655 7_455 ?
C1 Mo1 Mo2 136.03(10) . 13 ?
Br3 Mo1 Mo2 119.52(2) . 13 ?
Br2 Mo1 Mo2 59.548(16) 13 13 ?
Br1 Mo1 Mo2 119.24(2) 7_455 13 ?
Br1 Mo1 Mo2 59.302(14) 13 13 ?
Mo2 Mo1 Mo2 90.016(18) . 13 ?
Mo2 Mo1 Mo2 60.050(16) 11_655 13 ?
Mo2 Mo1 Mo2 59.945(19) 7_455 13 ?
C2 Mo2 Br1 92.33(13) . . ?
C2 Mo2 Br1 89.75(13) . 7_455 ?
Br1 Mo2 Br1 89.62(2) . 7_455 ?
C2 Mo2 Br3 89.02(13) . . ?
Br1 Mo2 Br3 178.63(2) . . ?
Br1 Mo2 Br3 90.118(19) 7_455 . ?
C2 Mo2 Br2 91.62(13) . . ?
Br1 Mo2 Br2 89.981(19) . . ?
Br1 Mo2 Br2 178.58(2) 7_455 . ?
Br3 Mo2 Br2 90.25(2) . . ?
C2 Mo2 Mo2 134.38(14) . 11_655 ?
Br1 Mo2 Mo2 119.603(13) . 11_655 ?
Br1 Mo2 Mo2 119.594(13) 7_455 11_655 ?
Br3 Mo2 Mo2 59.435(10) . 11_655 ?
Br2 Mo2 Mo2 59.513(10) . 11_655 ?
C2 Mo2 Mo1 133.13(12) . . ?
Br1 Mo2 Mo1 119.41(2) . . ?
Br1 Mo2 Mo1 59.592(14) 7_455 . ?
Br3 Mo2 Mo1 59.343(18) . . ?
Br2 Mo2 Mo1 119.515(16) . . ?
Mo2 Mo2 Mo1 60.005(9) 11_655 . ?
C2 Mo2 Mo1 136.87(12) . 13 ?
Br1 Mo2 Mo1 59.577(15) . 13 ?
Br1 Mo2 Mo1 119.307(19) 7_455 13 ?
Br3 Mo2 Mo1 119.460(16) . 13 ?
Br2 Mo2 Mo1 59.357(18) . 13 ?
Mo2 Mo2 Mo1 60.028(10) 11_655 13 ?
Mo1 Mo2 Mo1 89.985(18) . 13 ?
C2 Mo2 Mo2 135.56(14) . 7_455 ?
Br1 Mo2 Mo2 59.401(15) . 7_455 ?
Br1 Mo2 Mo2 59.367(15) 7_455 7_455 ?
Br3 Mo2 Mo2 119.35(2) . 7_455 ?
Br2 Mo2 Mo2 119.30(2) . 7_455 ?
Mo2 Mo2 Mo2 90 11_655 7_455 ?
Mo1 Mo2 Mo2 60.011(15) . 7_455 ?
Mo1 Mo2 Mo2 59.941(15) 13 7_455 ?
Mo2 Br1 Mo2 61.232(17) . 7_455 ?
Mo2 Br1 Mo1 61.121(16) . 13 ?
Mo2 Br1 Mo1 61.061(16) 7_455 13 ?
Mo1 Br2 Mo2 61.097(17) 13 11_655 ?
Mo1 Br2 Mo2 61.096(17) 13 . ?
Mo2 Br2 Mo2 60.97(2) 11_655 . ?
Mo1 Br3 Mo2 61.185(16) . . ?
Mo1 Br3 Mo2 61.185(16) . 11_655 ?
Mo2 Br3 Mo2 61.13(2) . 11_655 ?
N2 C2 Mo2 173.9(4) . . ?
C2 N2 Cd1 164.2(4) . . ?
N1 C1 Mo1 178.4(6) . . ?
O2 O2 Cd1 78.9(3) 11_755 . ?
 
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# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
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# END of CIF
