#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://cod.ibt.lt/cod/cif/1/1100977.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100977
_chemical_name_common             [CdBr2(N,N'-dimethylbiimidazole)]n
_chemical_formula_sum     'C8 H10 Br2 Cd N4 O0'
_chemical_formula_weight          434.42
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'
 'O'  'O'   0.0106   0.0060
 '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    'Fddd'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 'x+1/4, -y+1/4, z+1/4'
 '-x+1/4, y+1/4, z+1/4'
 'x, y+1/2, z+1/2'
 '-x, -y+1/2, z+1/2'
 'x+1/4, -y+3/4, z+3/4'
 '-x+1/4, y+3/4, z+3/4'
 'x+1/2, y, z+1/2'
 '-x+1/2, -y, z+1/2'
 'x+3/4, -y+1/4, z+3/4'
 '-x+3/4, y+1/4, z+3/4'
 'x+1/2, y+1/2, z'
 '-x+1/2, -y+1/2, z'
 'x+3/4, -y+3/4, z+1/4'
 '-x+3/4, y+3/4, z+1/4'
_cell_length_a                    30.503(5)
_cell_length_b                    4.8598(9)
_cell_length_c                    16.322(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      2419.6(7)
_cell_formula_units_Z             8
_cell_measurement_temperature     273(2)
_cell_measurement_reflns_used     1807
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
_exptl_crystal_description        prism
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.16
_exptl_crystal_size_min           0.12
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.385
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1632
_exptl_absorpt_coefficient_mu     8.384
_exptl_absorpt_correction_type    SADABS
_exptl_absorpt_correction_T_min   0.3983
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_process_details    ?
_diffrn_ambient_temperature       273(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             2879
_diffrn_reflns_av_R_equivalents   0.0390
_diffrn_reflns_av_sigmaI/netI     0.0316
_diffrn_reflns_limit_h_min        -36
_diffrn_reflns_limit_h_max        33
_diffrn_reflns_limit_k_min        -5
_diffrn_reflns_limit_k_max        5
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          2.67
_diffrn_reflns_theta_max          25.03
_reflns_number_total              962
_reflns_number_gt                 788
_reflns_threshold_expression      >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.1527P)^2^+0.0000P] 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     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0010(4)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    -0.07(4)
_refine_ls_number_reflns          962
_refine_ls_number_parameters      70
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0978
_refine_ls_R_factor_gt            0.0861
_refine_ls_wR_factor_ref          0.2717
_refine_ls_wR_factor_gt           0.2436
_refine_ls_goodness_of_fit_ref    1.512
_refine_ls_restrained_S_all       1.511
_refine_ls_shift/su_max           0.003
_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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Cd Cd 0.5000 0.0000 0.12845(14) 0.0594(8) Uani 1 2 d S . .
Br Br 0.44072(8) 0.2702(3) 0.05554(9) 0.0698(9) Uani 1 1 d . . .
N1 N 0.4633(6) -0.252(3) 0.2211(11) 0.054(4) Uani 1 1 d . . .
N2 N 0.4439(6) -0.554(3) 0.3193(12) 0.055(3) Uani 1 1 d . . .
C1 C 0.4782(6) -0.460(3) 0.2711(14) 0.057(5) Uani 1 1 d . . .
C2 C 0.4031(8) -0.427(5) 0.2960(16) 0.077(6) Uani 1 1 d . . .
H2A H 0.3750 -0.4645 0.3151 0.092 Uiso 1 1 calc R . .
C3 C 0.4159(5) -0.239(4) 0.2390(13) 0.073(7) Uani 1 1 d . . .
H3A H 0.3968 -0.1149 0.2141 0.088 Uiso 1 1 calc R . .
C4 C 0.4487(11) -0.768(5) 0.385(3) 0.107(13) Uani 1 1 d . . .
H4A H 0.4789 -0.8207 0.3890 0.161 Uiso 1 1 calc R . .
H4B H 0.4314 -0.9264 0.3705 0.161 Uiso 1 1 calc R . .
H4C H 0.4388 -0.6948 0.4359 0.161 Uiso 1 1 calc R . .
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
Cd 0.0533(12) 0.0730(14) 0.0520(12) 0.000 0.000 0.0054(7)
Br 0.0631(15) 0.0722(14) 0.0740(17) 0.0066(11) -0.0152(10) 0.0021(6)
N1 0.062(10) 0.060(8) 0.039(9) 0.003(5) 0.022(7) 0.004(6)
N2 0.056(8) 0.052(6) 0.058(9) 0.009(6) -0.007(7) 0.016(6)
C1 0.039(10) 0.058(9) 0.075(13) 0.022(8) -0.015(9) -0.002(7)
C2 0.063(13) 0.105(13) 0.063(13) -0.007(12) 0.030(11) -0.009(11)
C3 0.019(7) 0.15(2) 0.051(11) -0.023(9) 0.031(8) 0.008(8)
C4 0.087(17) 0.094(18) 0.14(3) -0.003(13) 0.09(2) -0.001(10)
_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
Cd N1 2.244(15) 2_655 ?
Cd N1 2.244(15) . ?
Cd Br 2.532(2) 2_655 ?
Cd Br 2.532(2) . ?
N1 C1 1.38(2) . ?
N1 C3 1.48(2) . ?
N2 C1 1.39(3) . ?
N2 C2 1.44(3) . ?
N2 C4 1.50(4) . ?
C1 C1 1.38(4) 2_645 ?
C2 C3 1.36(3) . ?
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
N1 Cd N1 95.3(10) 2_655 . ?
N1 Cd Br 104.1(5) 2_655 2_655 ?
N1 Cd Br 112.9(4) . 2_655 ?
N1 Cd Br 112.9(4) 2_655 . ?
N1 Cd Br 104.1(5) . . ?
Br Cd Br 123.92(13) 2_655 . ?
C1 N1 C3 103.8(15) . . ?
C1 N1 Cd 129.5(15) . . ?
C3 N1 Cd 126.7(13) . . ?
C1 N2 C2 111.2(15) . . ?
C1 N2 C4 124.0(16) . . ?
C2 N2 C4 125(2) . . ?
N1 C1 C1 121.4(17) . 2_645 ?
N1 C1 N2 109.2(16) . . ?
C1 C1 N2 129.3(14) 2_645 . ?
C3 C2 N2 102.8(17) . . ?
C2 C3 N1 112.7(18) . . ?
_diffrn_measured_fraction_theta_max    0.980
_diffrn_reflns_theta_full              25.03
_diffrn_measured_fraction_theta_full   0.980
_refine_diff_density_max    2.614
_refine_diff_density_min   -1.329
_refine_diff_density_rms    0.271
