#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/94/2219497.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2219497
loop_
_publ_author_name
'Zhao, Juan'
_publ_section_title
;
 Diiodidobis(1-methylimidazole-κN³)cadmium(II)
;
_journal_coeditor_code           BQ2097
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1320
_journal_paper_doi               10.1107/S1600536808030225
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd I2 (C4 H6 N2)2]'
_chemical_formula_moiety         'C8 H12 Cd I2 N4'
_chemical_formula_sum            'C8 H12 Cd I2 N4'
_chemical_formula_weight         530.43
_chemical_name_systematic
;
Diiodidobis(1-methylimidazole-\kN³)cadmium(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.5570(9)
_cell_length_b                   14.5615(14)
_cell_length_c                   14.9585(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     2953.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'Thin-slice ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2888
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.46
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.640
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.852
_refine_ls_extinction_coef       0.0017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2001)'
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2768
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1P)²+10P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1776
_reflns_number_gt                1811
_reflns_number_total             2768
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bq2097.cif
_cod_data_source_block           I
_cod_database_code               2219497
_cod_database_fobs_code          2219497
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cd Cd 1.20251(6) 0.53829(6) 1.04405(6) 0.0520(3) Uani d . 1
I I1 1.21055(7) 0.59157(7) 0.86882(6) 0.0621(3) Uani d . 1
C C1 1.5970(10) 0.6525(10) 1.0696(12) 0.080(5) Uani d . 1
H H1A 1.5798 0.7004 1.0284 0.120 Uiso calc R 1
H H1B 1.6475 0.6146 1.0439 0.120 Uiso calc R 1
H H1C 1.6208 0.6792 1.1242 0.120 Uiso calc R 1
N N1 1.5119(6) 0.5977(7) 1.0881(7) 0.052(3) Uani d . 1
I I2 1.13534(7) 0.36699(7) 1.08491(8) 0.0707(4) Uani d . 1
N N2 1.3612(7) 0.5502(7) 1.0836(7) 0.052(3) Uani d . 1
C C2 1.5085(12) 0.5226(11) 1.1438(10) 0.070(4) Uani d . 1
H H2A 1.5602 0.4954 1.1750 0.084 Uiso calc R 1
N N3 0.9637(7) 0.6773(6) 1.1774(6) 0.047(2) Uani d U 1
C C3 1.4143(12) 0.4979(10) 1.1428(10) 0.072(4) Uani d . 1
H H3A 1.3877 0.4512 1.1778 0.087 Uiso calc R 1
N N4 1.1068(8) 0.6296(7) 1.1229(7) 0.052(2) Uani d U 1
C C4 1.4208(9) 0.6106(9) 1.0530(9) 0.054(3) Uani d . 1
H H4A 1.4040 0.6566 1.0126 0.065 Uiso calc R 1
C C5 0.8536(8) 0.6817(10) 1.2037(9) 0.061(4) Uani d . 1
H H5A 0.8204 0.6280 1.1819 0.092 Uiso calc R 1
H H5B 0.8242 0.7355 1.1779 0.092 Uiso calc R 1
H H5C 0.8479 0.6844 1.2676 0.092 Uiso calc R 1
C C6 1.0338(10) 0.7448(10) 1.1951(9) 0.066(3) Uani d U 1
H H6A 1.0230 0.8005 1.2238 0.080 Uiso calc R 1
C C7 1.1210(11) 0.7135(11) 1.1622(11) 0.078(4) Uani d U 1
H H7A 1.1810 0.7443 1.1658 0.093 Uiso calc R 1
C C8 1.0131(9) 0.6115(9) 1.1374(8) 0.054(3) Uani d U 1
H H8A 0.9841 0.5563 1.1206 0.064 Uiso calc R 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd 0.0379(5) 0.0590(5) 0.0591(6) 0.0005(4) 0.0060(4) 0.0008(5)
I1 0.0644(6) 0.0656(6) 0.0564(5) -0.0062(4) -0.0039(4) 0.0073(4)
C1 0.046(8) 0.069(9) 0.125(14) -0.023(7) -0.017(8) -0.024(9)
N1 0.024(5) 0.064(6) 0.068(7) -0.011(4) 0.009(5) -0.022(6)
I2 0.0632(6) 0.0605(6) 0.0883(8) -0.0060(4) 0.0029(5) 0.0166(5)
N2 0.037(5) 0.052(6) 0.067(7) 0.003(5) -0.008(5) -0.009(5)
C2 0.068(10) 0.081(11) 0.062(9) 0.013(8) -0.010(8) -0.012(8)
N3 0.041(4) 0.050(5) 0.049(5) 0.002(4) 0.001(4) -0.001(4)
C3 0.081(11) 0.064(8) 0.073(10) 0.027(8) 0.003(8) 0.016(8)
N4 0.052(5) 0.056(5) 0.050(5) 0.000(4) 0.003(4) 0.002(4)
C4 0.038(6) 0.065(8) 0.059(8) -0.022(6) 0.010(6) 0.006(6)
C5 0.040(7) 0.076(9) 0.068(9) 0.014(6) -0.001(6) 0.009(7)
C6 0.060(6) 0.056(5) 0.083(8) -0.001(5) -0.007(6) -0.013(5)
C7 0.069(6) 0.071(6) 0.094(8) -0.022(5) 0.015(6) -0.009(6)
C8 0.052(5) 0.055(5) 0.054(6) 0.002(4) 0.007(5) -0.010(5)
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N4 Cd N2 112.2(4)
N4 Cd I2 103.7(3)
N2 Cd I2 109.4(3)
N4 Cd I1 111.4(3)
N2 Cd I1 101.1(3)
I2 Cd I1 119.20(5)
N1 C1 H1A 109.5
N1 C1 H1B 109.5
H1A C1 H1B 109.5
N1 C1 H1C 109.5
H1A C1 H1C 109.5
H1B C1 H1C 109.5
C4 N1 C2 108.3(10)
C4 N1 C1 125.7(12)
C2 N1 C1 126.0(12)
C4 N2 C3 106.3(12)
C4 N2 Cd 124.4(9)
C3 N2 Cd 129.2(10)
C3 C2 N1 103.9(13)
C3 C2 H2A 128.0
N1 C2 H2A 128.0
C8 N3 C6 104.7(10)
C8 N3 C5 129.7(10)
C6 N3 C5 125.6(10)
C2 C3 N2 111.2(14)
C2 C3 H3A 124.4
N2 C3 H3A 124.4
C8 N4 C7 104.1(11)
C8 N4 Cd 122.5(9)
C7 N4 Cd 133.3(9)
N2 C4 N1 110.0(12)
N2 C4 H4A 125.0
N1 C4 H4A 125.0
N3 C5 H5A 109.5
N3 C5 H5B 109.5
H5A C5 H5B 109.5
N3 C5 H5C 109.5
H5A C5 H5C 109.5
H5B C5 H5C 109.5
C7 C6 N3 106.8(12)
C7 C6 H6A 126.6
N3 C6 H6A 126.6
C6 C7 N4 109.3(12)
C6 C7 H7A 125.3
N4 C7 H7A 125.3
N3 C8 N4 114.9(12)
N3 C8 H8A 122.5
N4 C8 H8A 122.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cd N4 2.201(10)
Cd N2 2.238(9)
Cd I2 2.7248(13)
Cd I1 2.7358(13)
C1 N1 1.429(16)
C1 H1A 0.9600
C1 H1B 0.9600
C1 H1C 0.9600
N1 C4 1.355(16)
N1 C2 1.377(19)
N2 C4 1.279(15)
N2 C3 1.372(16)
C2 C3 1.33(2)
C2 H2A 0.9300
N3 C8 1.313(14)
N3 C6 1.392(16)
N3 C5 1.544(14)
C3 H3A 0.9300
N4 C8 1.315(16)
N4 C7 1.369(18)
C4 H4A 0.9300
C5 H5A 0.9600
C5 H5B 0.9600
C5 H5C 0.9600
C6 C7 1.360(18)
C6 H6A 0.9300
C7 H7A 0.9300
C8 H8A 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C5 H5B I1 3_467 0.96 3.03 3.9797 169 y
