# 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_Me2Cd-a
_database_code_depnum_ccdc_archive 'CCDC 1478161'
_audit_update_record             
;
2016-05-04 deposited with the CCDC.
2016-07-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT110_Me2Cd-a             
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check
RESPONSE: Cd atoms situated on special positions mimic I-centred cell 
;
_vrf_PLAT112_Me2Cd-a             
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem.        I        100 %Fit
RESPONSE: Cd atoms situated on special positions mimic higher symmetry
;
_vrf_PLAT113_Me2Cd-a             
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group     I4/mmm Check
RESPONSE: Cd atoms situated on special positions mimic I-centred cell 
;
# Added during the CSD deposition process: Wednesday 04 May 2016 02:26 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        alpha-Diemthylcadmium
_chemical_name_common            alpha-Diemthylcadmium
_chemical_melting_point          270
_chemical_formula_moiety         'C2 H6 Cd'
_chemical_formula_sum            'C2 H6 Cd'
_chemical_formula_weight         142.47

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_H-M_alt        'P 42/m n m'
_space_group_name_Hall           '-P 4n 2n'

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

_cell_length_a                   7.195(7)
_cell_length_b                   7.195(7)
_cell_length_c                   4.118(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     213.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    261
_cell_measurement_theta_min      8.035
_cell_measurement_theta_max      49.840

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_F_000             132
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_absorpt_coefficient_mu    4.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2024
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   sealed-tube
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       ω-scans
_diffrn_reflns_number            540
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_theta_min         4.005
_diffrn_reflns_theta_max         25.919
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             135
_reflns_number_gt                86
_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       'Bruker Apex'
_computing_cell_refinement       'Bruker Apex'
_computing_data_reduction        'Bruker Apex'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 C1 is disordered across the crystallographic mirror plane (8j) 
 and was split over two positions in the refinement.
 DFT analysis showed that the methyl groups form a staggered conformation.
 Hydrogen atoms were constrained accordingly (see res-file below).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.030(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         135
_refine_ls_number_parameters     13
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0702
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.951
_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 0.0555(6) Uani 1 8 d DS T P . .
C1 C 0.20640(17) 0.20640(17) 0.0838(4) 0.073(4) Uiso 0.5 2 d DS . P . .
H1A H 0.22296(19) 0.22296(19) 0.3133(4) 0.110 Uiso 0.5 2 d DS U P . .
H1B H 0.16754(17) 0.32163(17) -0.0121(4) 0.110 Uiso 0.25 1 d DS U P . .
H1C H 0.32163(17) 0.16754(17) -0.0121(4) 0.110 Uiso 0.25 1 d DS U P . .

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
Cd1 0.0544(6) 0.0544(6) 0.0578(7) 0.000 0.000 -0.0047(5)

_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 C1 2.128(3) . ?
Cd1 C1 2.128(3) 9 ?
C1 H1A 0.9600(9) . ?
C1 H1B 0.9600(8) . ?
C1 H1C 0.9600(8) . ?

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
C1 Cd1 C1 180.0 9 . ?
Cd1 C1 H1A 109.437(14) . . ?
Cd1 C1 H1B 109.44(2) . . ?
Cd1 C1 H1C 109.44(2) . . ?
H1A C1 H1B 109.51(4) . . ?
H1A C1 H1C 109.51(4) . . ?
H1B C1 H1C 109.51(4) . . ?


_refine_diff_density_max         0.682
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.104

_shelx_res_file                  
;

    Me2Cd2_0m.res created by SHELXL-2014/7

TITL Me2Cd2_0m in P42/mnm #136
CELL 0.71073 7.1954 7.1954 4.1179 90 90 90
ZERR 2 0.0072 0.0072 0.0041 0 0 0
LATT 1
SYMM 0.5-Y,0.5+X,0.5+Z
SYMM -X,-Y,+Z
SYMM 0.5+Y,0.5-X,0.5+Z
SYMM 0.5+X,0.5-Y,0.5-Z
SYMM 0.5-X,0.5+Y,0.5-Z
SYMM +Y,+X,-Z
SYMM -Y,-X,-Z

SFAC C H Cd
UNIT 4 12 2
L.S. 12
acta
PLAN  5
TEMP -33
BOND $H
fmap 2
eqiv $1 y, x, -z
DFIX 0.96 0.0001 C1 H1A
DFIX 0.96 0.0001 C1 H1B
DFIX 0.96 0.0001 C1 H1C
DFIX 1.568 0.0001 H1A H1B
DFIX 1.568 0.0001 H1A H1C
DFIX 1.568 0.0001 H1B H1C
SADI 0.0001 CD1 H1A CD1 H1B CD1 H1C
WGHT    0.040000
EXTI    0.030157
FVAR       0.41383   0.20640   0.22296   0.16754   0.32163  -0.01212
CD1   3    0.000000    0.000000    0.000000    10.12500    0.05440    0.05440 =
         0.05783    0.00000    0.00000   -0.00469
C1    1   21.000000   21.000000    0.083770    10.25000    0.07313
H1A   2   31.000000   31.000000    0.313278    10.25000   -1.50000
H1B   2   41.000000   51.000000   61.000000    10.25000   -1.50000
H1C   2   51.000000   41.000000   61.000000    10.25000   -1.50000

HKLF 4

REM  Me2Cd2_0m in P42/mnm #136
REM R1 =  0.0257 for      86 Fo > 4sig(Fo)  and  0.0392 for all     135 data
REM     13 parameters refined using      9 restraints

END


REM Highest difference peak  0.682,  deepest hole -0.379,  1-sigma level  0.104
Q1    1   0.0021  0.1584  0.0000  10.50000  0.05    0.68
Q2    1   0.5000  0.0000  0.0000  10.25000  0.05    0.19
Q3    1   0.2703  0.1583  0.0000  10.50000  0.05    0.16
Q4    1   0.0000  0.5000 -0.2500  10.25000  0.05    0.15
Q5    1   0.1683  0.1683  0.5000  10.25000  0.05    0.15
;
_shelx_res_checksum              7684

_exptl_crystal_recrystallization_method 'From the Melt'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Deliquescent,Heat-sensitive,Oxygen-sensitive,Light-sensitive,Photo-sensitive,Pyrophoric
####################################################################### 
# 
# 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_Me2Cd-b
_database_code_depnum_ccdc_archive 'CCDC 1478162'
_audit_update_record             
;
2016-05-04 deposited with the CCDC.
2016-07-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_Me2Cd-b             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.852 Note
RESPONSE: The coverage of reflection data was limited due to the experimental setup, which only enabled omega rotation of the vertically aligned capillary
;
# Added during the CSD deposition process: Wednesday 04 May 2016 02:26 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        beta-Dimethylcadmium
_chemical_name_common            beta-Dimethylcadmium
_chemical_melting_point          270
_chemical_formula_moiety         'C2 H6 Cd'
_chemical_formula_sum            'C2 H6 Cd'
_chemical_formula_weight         142.47

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   7.483(11)
_cell_length_b                   7.711(11)
_cell_length_c                   7.734(11)
_cell_angle_alpha                90
_cell_angle_beta                 115.85(3)
_cell_angle_gamma                90
_cell_volume                     401.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    245
_cell_measurement_theta_min      7.901
_cell_measurement_theta_max      49.158

_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_F_000             264
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_absorpt_coefficient_mu    5.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3488
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   sealed-tube
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       ω-scans
_diffrn_reflns_number            600
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.162
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measured_fraction_theta_full 0.852
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_Laue_measured_fraction_full 0.852
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.852
_reflns_number_total             600
_reflns_number_gt                481
_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       'Bruker Apex'
_computing_cell_refinement       'Bruker Apex'
_computing_data_reduction        'Bruker Apex'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 DFT analysis showed that the methyl groups form an eclipsed conformation.
 Hydrogen atoms were constrained accordingly (see res-file below).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1212P)²+1.8293P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_number_reflns         600
_refine_ls_number_parameters     44
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.1986
_refine_ls_wR_factor_gt          0.1884
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.053
_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 0.23407(14) 0.61602(16) 0.48882(13) 0.0315(6) Uani 1 1 d D . . . .
C1 C 0.2417(2) 0.4209(2) 0.2972(2) 0.029(3) Uani 1 1 d D . . . .
H1A H 0.1084(2) 0.3896(2) 0.2098(2) 0.044 Uiso 1 1 d D U . . .
H1B H 0.3100(2) 0.4645(3) 0.2262(2) 0.044 Uiso 1 1 d D U . . .
H1C H 0.3100(2) 0.3206(2) 0.3695(3) 0.044 Uiso 1 1 d D U . . .
C2 C 0.2211(2) 0.8089(2) 0.6809(2) 0.037(4) Uani 1 1 d D . . . .
H2A H 0.0848(2) 0.8344(2) 0.6496(2) 0.055 Uiso 1 1 d D U . . .
H2B H 0.2863(2) 0.9123(2) 0.6690(3) 0.055 Uiso 1 1 d D U . . .
H2C H 0.2863(2) 0.7666(3) 0.8104(2) 0.055 Uiso 1 1 d D U . . .

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
Cd1 0.0286(8) 0.0380(10) 0.0282(8) -0.0046(5) 0.0125(5) -0.0019(4)
C1 0.033(7) 0.033(9) 0.035(8) -0.006(6) 0.026(7) -0.011(6)
C2 0.040(8) 0.047(11) 0.031(8) -0.002(8) 0.023(7) 0.001(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
Cd1 C1 2.130(3) . ?
Cd1 C2 2.134(3) . ?
C1 H1A 0.9600(11) . ?
C1 H1B 0.9600(9) . ?
C1 H1C 0.9600(9) . ?
C2 H2A 0.9600(14) . ?
C2 H2B 0.9600(10) . ?
C2 H2C 0.9600(12) . ?

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
C1 Cd1 C2 178.79(8) . . ?
Cd1 C1 H1A 109.44(7) . . ?
Cd1 C1 H1B 109.44(8) . . ?
H1A C1 H1B 109.50(11) . . ?
Cd1 C1 H1C 109.44(10) . . ?
H1A C1 H1C 109.50(7) . . ?
H1B C1 H1C 109.50(8) . . ?
Cd1 C2 H2A 109.44(3) . . ?
Cd1 C2 H2B 109.44(8) . . ?
H2A C2 H2B 109.51(8) . . ?
Cd1 C2 H2C 109.44(10) . . ?
H2A C2 H2C 109.51(4) . . ?
H2B C2 H2C 109.50(5) . . ?

_refine_diff_density_max         1.580
_refine_diff_density_min         -1.456
_refine_diff_density_rms         0.343

_shelx_res_file                  
;

    Me2Cd-b.res created by SHELXL-2014/7


TITL Me2Cd1y in P21/n #14
CELL 0.71073 7.4827 7.7105 7.7342 90 115.846 90
ZERR 4 0.0108 0.0105 0.011 0 0.028 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cd
UNIT 8 24 4
acta

L.S. 666
FMAP 2
BOND $H
PLAN  6
TEMP -123
DFIX 0.96 0.0001 C1 H1A
DFIX 0.96 0.0001 C1 H1B
DFIX 0.96 0.0001 C1 H1C
DFIX 0.96 0.0001 C2 H2A
DFIX 0.96 0.0001 C2 H2B
DFIX 0.96 0.0001 C2 H2C
DFIX 1.568 0.0001 H1A H1B
DFIX 1.568 0.0001 H1A H1C
DFIX 1.568 0.0001 H1C H1B
DFIX 1.568 0.0001 H2A H2B
DFIX 1.568 0.0001 H2A H2C
DFIX 1.568 0.0001 H2C H2B
SADI 0.0001 CD1 H1A CD1 H1B CD1 H1C
SADI 0.0001 CD1 H2A CD1 H2B CD1 H2C
WGHT    0.121200    1.829300
FVAR       0.30747   0.31003   0.28632
CD1   3    0.234070    0.616021    0.488818    11.00000    0.02856    0.03797 =
         0.02823   -0.00463    0.01251   -0.00192
C1    1    0.241695    0.420861    0.297235    11.00000    0.03324    0.03274 =
         0.03492   -0.00556    0.02649   -0.01066
H1A   2    0.108447    0.389589    0.209820    11.00000   -1.50000
H1B   2   21.000000    0.464531    0.226206    11.00000   -1.50000
H1C   2   21.000000    0.320648    0.369475    11.00000   -1.50000
C2    1    0.221106    0.808882    0.680891    11.00000    0.04039    0.04664 =
         0.03086   -0.00222    0.02322    0.00083
H2A   2    0.084847    0.834406    0.649563    11.00000   -1.50000
H2B   2   31.000000    0.912296    0.668987    11.00000   -1.50000
H2C   2   31.000000    0.766568    0.810392    11.00000   -1.50000

HKLF 4

REM  Me2Cd1y in P21/n #14
REM R1 =  0.0721 for     481 Fo > 4sig(Fo)  and  0.0866 for all     600 data
REM     44 parameters refined using     18 restraints

END

REM Highest difference peak  1.580,  deepest hole -1.456,  1-sigma level  0.343
Q1    1   0.2599  0.4923  0.6330  11.00000  0.05    1.58
Q2    1   0.2690  0.2839  0.1692  11.00000  0.05    1.49
Q3    1   0.0110  0.6155  0.3348  11.00000  0.05    1.44
Q4    1   0.4411  0.6115  0.6270  11.00000  0.05    1.29
Q5    1   0.2451  0.6023  0.0783  11.00000  0.05    1.17
Q6    1   0.2706  1.1029  0.5788  11.00000  0.05    1.13
;
_shelx_res_checksum              85809

_exptl_crystal_recrystallization_method 'From the Melt'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Deliquescent,Heat-sensitive,Oxygen-sensitive,Light-sensitive,Photo-sensitive,Pyrophoric
