# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 182/1217

data_Cd(CN)2.CH2BrCH2Br



_audit_creation_method            SHELXL

_chemical_name_systematic

;

 ?

;

_chemical_name_common             'Cadmium Cyanide 1,2-Dibromoethane'

_chemical_formula_moiety          ?

_chemical_formula_structural      ?

_chemical_formula_analytical      ?

_chemical_formula_sum             'C4 H4 Br2 Cd N2'

_chemical_formula_weight          352.31

_chemical_melting_point           ?

_chemical_compound_source         ?



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'

 'N'  'N'   0.0061   0.0033

 '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'

 'Cd'  'Cd'  -0.8075   1.2024

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_symmetry_cell_setting            ?

_symmetry_space_group_name_H-M    ?



loop_

 _symmetry_equiv_pos_as_xyz

 'x, y, z'

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

 'x, -y, -z'

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

 '-y+1/4, -x+1/4, -z+3/4'

 'y+1/4, x+3/4, -z+1/4'

 'y+1/4, -x+1/4, z+3/4'

 '-y+1/4, x+3/4, z+1/4'

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

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

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

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

 '-y+3/4, -x+3/4, -z+5/4'

 'y+3/4, x+5/4, -z+3/4'

 'y+3/4, -x+3/4, z+5/4'

 '-y+3/4, x+5/4, z+3/4'

 '-x, -y, -z'

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

 '-x, y, z'

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

 'y-1/4, x-1/4, z-3/4'

 '-y-1/4, -x-3/4, z-1/4'

 '-y-1/4, x-1/4, -z-3/4'

 'y-1/4, -x-3/4, -z-1/4'

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

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

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

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

 'y+1/4, x+1/4, z-1/4'

 '-y+1/4, -x-1/4, z+1/4'

 '-y+1/4, x+1/4, -z-1/4'

 'y+1/4, -x-1/4, -z+1/4'



_cell_length_a                    8.116(5)

_cell_length_b                    8.116(5)

_cell_length_c                    14.721(5)

_cell_angle_alpha                 90

_cell_angle_beta                  90

_cell_angle_gamma                 90

_cell_volume                      969.7(9)

_cell_formula_units_Z             4

_cell_measurement_temperature     293(2)

_cell_measurement_reflns_used     24?

_cell_measurement_theta_min       10.0

_cell_measurement_theta_max       14.7



_exptl_crystal_description        'plate-like'

_exptl_crystal_colour             'colorless'

_exptl_crystal_size_max           0.35

_exptl_crystal_size_mid           0.35

_exptl_crystal_size_min           0.35

_exptl_crystal_density_meas       2.40

_exptl_crystal_density_diffrn     2.413

_exptl_crystal_density_method     'solvent flotaion'

_exptl_crystal_F_000              640

_exptl_absorpt_coefficient_mu     10.423

_exptl_absorpt_correction_type    'psi-scan'

_exptl_absorpt_correction_T_min   0.69

_exptl_absorpt_correction_T_max   0.97



_exptl_special_details

;

 ?

;



_diffrn_ambient_temperature       293(2)

_diffrn_radiation_wavelength      0.71069

_diffrn_radiation_type            'MoK\a'

_diffrn_radiation_source          'fine-focus sealed tube'

_diffrn_radiation_monochromator   graphite

_diffrn_measurement_device        'Rigaku AFC5S'

_diffrn_measurement_method        '\w-2\q'

_diffrn_standards_number          3

_diffrn_standards_interval_count  150

_diffrn_standards_interval_time   ?

_diffrn_standards_decay_%         -0.02

_diffrn_reflns_number             322

_diffrn_reflns_av_R_equivalents   0.0000

_diffrn_reflns_av_sigmaI/netI     0.0633

_diffrn_reflns_limit_h_min        0

_diffrn_reflns_limit_h_max        10

_diffrn_reflns_limit_k_min        0

_diffrn_reflns_limit_k_max        7

_diffrn_reflns_limit_l_min        0

_diffrn_reflns_limit_l_max        19

_diffrn_reflns_theta_min          2.87

_diffrn_reflns_theta_max          27.46

_reflns_number_total              322

_reflns_number_observed           120

_reflns_observed_criterion        >2sigma(I)



_computing_data_collection        'MSC/AFC Diffractometer'

_computing_cell_refinement        'MSC/AFC Diffractometer'

_computing_data_reduction         'teXsan'

_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'

_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'

_computing_molecular_graphics     ?

_computing_publication_material   ?



_refine_special_details

;

 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^

 or flagged by the user for potential systematic errors.  Weighted R-factors

 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R

 are based on F, with F set to zero for negative F^2^. The observed criterion

 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is

 not relevant to the choice of reflections for refinement.  R-factors based

 on F^2^ 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 w=1/[\s^2^(Fo^2^)+(0.1140P)^2^+2.5258P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary      direct

_atom_sites_solution_secondary    difmap

_atom_sites_solution_hydrogens    geom

_refine_ls_hydrogen_treatment     ?

_refine_ls_extinction_method      none

_refine_ls_extinction_coef        ?

_refine_ls_number_reflns          322

_refine_ls_number_parameters      18

_refine_ls_number_restraints      2

_refine_ls_R_factor_all           0.1775

_refine_ls_R_factor_obs           0.0629

_refine_ls_wR_factor_all          0.2436

_refine_ls_wR_factor_obs          0.1757

_refine_ls_goodness_of_fit_all    1.056

_refine_ls_goodness_of_fit_obs    1.296

_refine_ls_restrained_S_all       1.103

_refine_ls_restrained_S_obs       1.404

_refine_ls_shift/esd_max          0.004

_refine_ls_shift/esd_mean         0.001



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_thermal_displace_type

 _atom_site_occupancy

 _atom_site_calc_flag

 _atom_site_refinement_flags

 _atom_site_disorder_group

Cd1 Cd 0.0000 0.2500 0.3750 0.088(2) Uani 1 d S .

N1 N 0.0000 0.4515(22) 0.4730(10) 0.086(6) Uani 0.50 d SP .

C1 C 0.0000 0.4515(22) 0.4730(10) 0.086(6) Uani 0.50 d SP .

Br1 Br 0.0000 0.2500 0.0304(2) 0.134(2) Uani 1 d SDU .

C2 C 0.0644(51) 0.3144(51) -0.1250 0.156(35) Uani 0.50 d SPDU .



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 0.111(2) 0.111(2) 0.042(2) 0.000 0.000 0.000

N1 0.117(15) 0.073(17) 0.067(13) 0.014(9) 0.000 0.000

C1 0.117(15) 0.073(17) 0.067(13) 0.014(9) 0.000 0.000

Br1 0.203(5) 0.160(4) 0.040(2) 0.000 0.000 0.000

C2 0.197(54) 0.197(54) 0.072(12) 0.006(21) -0.006(21) -0.042(45)



_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 2.181(15) 5 ?

Cd1 N1 2.181(15) 5 ?

Cd1 N1 2.181(15) . ?

Cd1 C1 2.181(15) . ?

Cd1 C1 2.181(15) 14_445 ?

Cd1 N1 2.181(15) 14_445 ?

Cd1 C1 2.181(15) 2 ?

Cd1 N1 2.181(15) 2 ?

N1 C1 1.12(3) 17_566 ?

N1 N1 1.12(3) 17_566 ?

C1 C1 1.12(3) 17_566 ?

C1 N1 1.12(3) 17_566 ?

Br1 C2 2.40(2) 2 ?

Br1 C2 2.40(2) 20_565 ?

Br1 C2 2.40(2) 19 ?

Br1 C2 2.40(2) . ?

C2 C2 1.05(8) 19 ?

C2 C2 1.05(8) 20_565 ?

C2 C2 1.48(12) 2 ?

C2 Br1 2.40(2) 5_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

C1 Cd1 N1 0.0(8) 5 5 ?

C1 Cd1 N1 115.9(5) 5 . ?

N1 Cd1 N1 115.9(5) 5 . ?

C1 Cd1 C1 115.9(5) 5 . ?

N1 Cd1 C1 115.9(5) 5 . ?

N1 Cd1 C1 0.0(8) . . ?

C1 Cd1 C1 97.2(10) 5 14_445 ?

N1 Cd1 C1 97.2(10) 5 14_445 ?

N1 Cd1 C1 115.9(5) . 14_445 ?

C1 Cd1 C1 115.9(5) . 14_445 ?

C1 Cd1 N1 97.2(10) 5 14_445 ?

N1 Cd1 N1 97.2(10) 5 14_445 ?

N1 Cd1 N1 115.9(5) . 14_445 ?

C1 Cd1 N1 115.9(5) . 14_445 ?

C1 Cd1 N1 0.0(10) 14_445 14_445 ?

C1 Cd1 C1 115.9(5) 5 2 ?

N1 Cd1 C1 115.9(5) 5 2 ?

N1 Cd1 C1 97.2(10) . 2 ?

C1 Cd1 C1 97.2(10) . 2 ?

C1 Cd1 C1 115.9(5) 14_445 2 ?

N1 Cd1 C1 115.9(5) 14_445 2 ?

C1 Cd1 N1 115.9(5) 5 2 ?

N1 Cd1 N1 115.9(5) 5 2 ?

N1 Cd1 N1 97.2(10) . 2 ?

C1 Cd1 N1 97.2(10) . 2 ?

C1 Cd1 N1 115.9(5) 14_445 2 ?

N1 Cd1 N1 115.9(5) 14_445 2 ?

C1 Cd1 N1 0.0(10) 2 2 ?

C1 N1 N1 0.0(15) 17_566 17_566 ?

C1 N1 Cd1 176.1(24) 17_566 . ?

N1 N1 Cd1 176.1(24) 17_566 . ?

C1 C1 N1 0.0(15) 17_566 17_566 ?

C1 C1 Cd1 176.1(24) 17_566 . ?

N1 C1 Cd1 176.1(24) 17_566 . ?

C2 Br1 C2 25.1(18) 2 20_565 ?

C2 Br1 C2 25.1(18) 2 19 ?

C2 Br1 C2 35.8(27) 20_565 19 ?

C2 Br1 C2 35.8(27) 2 . ?

C2 Br1 C2 25.1(18) 20_565 . ?

C2 Br1 C2 25.1(18) 19 . ?

C2 C2 C2 90.0 19 20_565 ?

C2 C2 C2 44.998(1) 19 2 ?

C2 C2 C2 45.0 20_565 2 ?

C2 C2 Br1 77.4(9) 19 5_554 ?

C2 C2 Br1 77.4(9) 20_565 5_554 ?

C2 C2 Br1 72.1(13) 2 5_554 ?

C2 C2 Br1 77.4(9) 19 . ?

C2 C2 Br1 77.4(9) 20_565 . ?

C2 C2 Br1 72.1(13) 2 . ?

Br1 C2 Br1 144.2(27) 5_554 . ?



_refine_diff_density_max    0.756

_refine_diff_density_min   -0.697

_refine_diff_density_rms    0.170