# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_109
_database_code_depnum_ccdc_archive 'CCDC 1819884'
_audit_update_record             
;
2018-01-27 deposited with the CCDC.
2018-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H14 Br4 Cd N2'
_chemical_formula_weight         522.21

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'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.5648(6)
_cell_length_b                   7.9073(4)
_cell_length_c                   7.9960(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.792(6)
_cell_angle_gamma                90
_cell_volume                     591.99(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(4)
_cell_measurement_reflns_used    2334
_cell_measurement_theta_min      3.9780
_cell_measurement_theta_max      29.1180

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.930
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    15.296
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0(4)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3672
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.372
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1192
_reflns_number_gt                1099
_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-2013 (Sheldrick, 2013)'
_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)+(0.0283P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1192
_refine_ls_number_parameters     53
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
Cd1 Cd 0.0000 0.0000 0.0000 0.00536(14) Uani 1 2 d S . P . .
Br2 Br -0.27822(5) 0.05346(6) -0.05587(5) 0.00868(14) Uani 1 1 d . . . . .
Br3 Br 0.03974(5) 0.23496(6) 0.27188(5) 0.00815(14) Uani 1 1 d . . . . .
N1 N -0.2341(4) 0.4723(5) -0.0736(5) 0.0116(9) Uani 1 1 d . . . . .
H1A H -0.1861 0.5182 0.0260 0.017 Uiso 1 1 calc R U . . .
H1B H -0.1770 0.4729 -0.1518 0.017 Uiso 1 1 calc R U . . .
H1C H -0.2591 0.3640 -0.0548 0.017 Uiso 1 1 calc R U . . .
C1 C -0.3658(5) 0.5741(6) -0.1400(6) 0.0095(10) Uani 1 1 d . . . . .
H1D H -0.4181 0.5230 -0.2478 0.011 Uiso 1 1 calc R U . . .
H1E H -0.3378 0.6902 -0.1659 0.011 Uiso 1 1 calc R U . . .
C2 C -0.4640(5) 0.5829(6) -0.0136(5) 0.0089(10) Uani 1 1 d . . . . .
H2A H -0.5388 0.6685 -0.0540 0.011 Uiso 1 1 calc R U . . .
H2B H -0.4080 0.6220 0.0977 0.011 Uiso 1 1 calc R U . . .


_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 Br2 2.6409(5) 3 ?
Cd1 Br2 2.6409(5) . ?
Cd1 Br3 2.8257(4) . ?
Cd1 Br3 2.8258(4) 3 ?
Cd1 Br3 2.8543(4) 4_565 ?
Cd1 Br3 2.8543(4) 2_545 ?
Br3 Cd1 2.8543(4) 2 ?
N1 C1 1.498(6) . ?
C1 C2 1.515(6) . ?
C2 C2 1.517(9) 3_465 ?

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 Cd1 Br2 180.0 3 . ?
Br2 Cd1 Br3 90.151(14) 3 . ?
Br2 Cd1 Br3 89.848(14) . . ?
Br2 Cd1 Br3 89.849(14) 3 3 ?
Br2 Cd1 Br3 90.151(14) . 3 ?
Br3 Cd1 Br3 180.0 . 3 ?
Br2 Cd1 Br3 87.963(14) 3 4_565 ?
Br2 Cd1 Br3 92.037(14) . 4_565 ?
Br3 Cd1 Br3 89.676(5) . 4_565 ?
Br3 Cd1 Br3 90.324(5) 3 4_565 ?
Br2 Cd1 Br3 92.037(14) 3 2_545 ?
Br2 Cd1 Br3 87.963(14) . 2_545 ?
Br3 Cd1 Br3 90.324(5) . 2_545 ?
Br3 Cd1 Br3 89.676(5) 3 2_545 ?
Br3 Cd1 Br3 180.000(12) 4_565 2_545 ?
Cd1 Br3 Cd1 163.714(18) . 2 ?
N1 C1 C2 112.3(4) . . ?
C1 C2 C2 114.7(5) . 3_465 ?

_refine_diff_density_max         0.821
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.240

_shelxl_version_number           2013-2



