#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/80/2208069.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_2208069
loop_
_publ_author_name
'Lundberg, Daniel'
'Eriksson, Lars'
_publ_section_title
Bis[1,3-dimethyl-3,4,5,6-tetrahydropyrimidin-2(1H)-one-κO]diiodocadmium(II)
_journal_coeditor_code           HB2003
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m400
_journal_page_last               m401
_journal_paper_doi               10.1107/S1600536806003084
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd I2 (C6 H12 N2 O1)2]'
_chemical_formula_moiety         'C12 H24 Cd I2 N4 O2'
_chemical_formula_sum            'C12 H24 Cd I2 N4 O2'
_chemical_formula_weight         622.56
_chemical_name_systematic
;
bis[1,3-dimethyl-3,4,5,6-tetrahydropyrimidin-2(1H)-one]diiodocadmium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
'Manual editing of cif produced by SHELXL-97 '
_cell_angle_alpha                90.00
_cell_angle_beta                 90.522(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4849(3)
_cell_length_b                   15.89090(10)
_cell_length_c                   8.4871(2)
_cell_measurement_reflns_used    1623
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      4.2
_cell_volume                     1953.46(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 12
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Xcalibur-3 κ diffractometer with Sapphire-III CCD'
_diffrn_measurement_method       'ω scans at different φ'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            28468
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         4.22
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.287
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.591
_refine_diff_density_min         -1.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         5680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0212P)²+15.0583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                4982
_reflns_number_total             5680
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2003.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208069
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_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
_atom_site_type_symbol
I1 0.74906(3) 0.18583(2) 0.92575(5) 0.03681(11) Uani d . 1 I
I2 0.75116(3) -0.11715(2) 0.96812(5) 0.03537(10) Uani d . 1 I
Cd 0.74752(3) 0.02967(2) 0.80377(5) 0.02730(10) Uani d . 1 Cd
O1 0.8586(3) 0.0145(3) 0.6284(5) 0.0296(8) Uani d . 1 O
O2 0.6343(3) 0.0169(3) 0.6309(5) 0.0344(9) Uani d . 1 O
N11 0.9982(4) -0.0203(4) 0.7266(7) 0.0383(12) Uani d . 1 N
N12 0.9100(4) -0.1181(4) 0.5883(7) 0.0423(12) Uani d . 1 N
N21 0.5887(4) 0.1031(3) 0.4325(6) 0.0353(11) Uani d . 1 N
N22 0.5059(3) 0.0965(3) 0.6674(6) 0.0340(11) Uani d . 1 N
C1 0.9208(4) -0.0408(4) 0.6469(7) 0.0314(11) Uani d . 1 C
C2 0.5772(4) 0.0719(4) 0.5791(7) 0.0323(12) Uani d . 1 C
C11 1.0089(5) 0.0629(5) 0.7936(9) 0.0474(16) Uani d . 1 C
H11A 0.9741 0.0665 0.8919 0.071 Uiso calc R 1 H
H11B 0.9855 0.1050 0.7189 0.071 Uiso calc R 1 H
H11C 1.0744 0.0736 0.8156 0.071 Uiso calc R 1 H
C12 0.8243(6) -0.1393(5) 0.5025(11) 0.0566(19) Uani d . 1 C
H12A 0.7930 -0.0874 0.4699 0.085 Uiso calc R 1 H
H12B 0.7838 -0.1718 0.5713 0.085 Uiso calc R 1 H
H12C 0.8392 -0.1728 0.4091 0.085 Uiso calc R 1 H
C13 1.0736(5) -0.0809(6) 0.7467(10) 0.056(2) Uani d . 1 C
H13A 1.1094 -0.0671 0.8432 0.068 Uiso calc R 1 H
H13B 1.1157 -0.0773 0.6557 0.068 Uiso calc R 1 H
C14 1.0360(6) -0.1680(6) 0.7590(11) 0.064(2) Uani d . 1 C
H14A 1.0873 -0.2091 0.7659 0.077 Uiso calc R 1 H
H14B 0.9982 -0.1733 0.8551 0.077 Uiso calc R 1 H
C15 0.9792(7) -0.1851(5) 0.6191(11) 0.070(3) Uani d . 1 C
H15A 0.9468 -0.2394 0.6331 0.084 Uiso calc R 1 H
H15B 1.0198 -0.1905 0.5264 0.084 Uiso calc R 1 H
C21 0.6686(5) 0.0790(5) 0.3423(9) 0.0463(16) Uani d . 1 C
H21A 0.6487 0.0589 0.2382 0.069 Uiso calc R 1 H
H21B 0.7019 0.0339 0.3975 0.069 Uiso calc R 1 H
H21C 0.7094 0.1277 0.3300 0.069 Uiso calc R 1 H
C22 0.4966(4) 0.0638(4) 0.8241(8) 0.0374(13) Uani d . 1 C
H22A 0.5438 0.0890 0.8929 0.056 Uiso calc R 1 H
H22B 0.5045 0.0026 0.8223 0.056 Uiso calc R 1 H
H22C 0.4351 0.0776 0.8641 0.056 Uiso calc R 1 H
C23 0.5243(5) 0.1645(4) 0.3629(8) 0.0444(15) Uani d . 1 C
H23A 0.4782 0.1347 0.2964 0.053 Uiso calc R 1 H
H23B 0.5587 0.2039 0.2948 0.053 Uiso calc R 1 H
C24 0.4760(7) 0.2125(5) 0.4880(11) 0.063(2) Uani d . 1 C
H24A 0.5201 0.2515 0.5396 0.075 Uiso calc R 1 H
H24B 0.4258 0.2464 0.4399 0.075 Uiso calc R 1 H
C25 0.4367(4) 0.1550(4) 0.6078(9) 0.0426(15) Uani d . 1 C
H25A 0.4122 0.1886 0.6963 0.051 Uiso calc R 1 H
H25B 0.3848 0.1230 0.5603 0.051 Uiso calc R 1 H
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'
I I -0.4742 1.8119 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O2 Cd O1 94.78(16) y
O2 Cd I1 110.21(11) y
O1 Cd I1 110.84(11) y
O2 Cd I2 105.90(12) y
O1 Cd I2 103.91(10) y
I1 Cd I2 126.47(2) y
C1 O1 Cd 120.8(4) ?
C2 O2 Cd 130.0(4) ?
C1 N11 C11 120.4(5) ?
C1 N11 C13 121.1(6) ?
C11 N11 C13 118.5(6) ?
C1 N12 C12 119.4(6) ?
C1 N12 C15 121.2(7) ?
C12 N12 C15 119.2(7) ?
C2 N21 C21 119.8(5) ?
C2 N21 C23 122.0(6) ?
C21 N21 C23 118.1(6) ?
C2 N22 C22 119.5(5) ?
C2 N22 C25 121.6(5) ?
C22 N22 C25 118.9(5) ?
O1 C1 N12 120.8(6) ?
O1 C1 N11 118.8(6) ?
N12 C1 N11 120.4(6) ?
O2 C2 N22 120.4(6) ?
O2 C2 N21 118.9(6) ?
N22 C2 N21 120.7(5) ?
N11 C11 H11A 109.5 ?
N11 C11 H11B 109.5 ?
H11A C11 H11B 109.5 ?
N11 C11 H11C 109.5 ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
N12 C12 H12A 109.5 ?
N12 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
N12 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
N11 C13 C14 110.2(7) ?
N11 C13 H13A 109.6 ?
C14 C13 H13A 109.6 ?
N11 C13 H13B 109.6 ?
C14 C13 H13B 109.6 ?
H13A C13 H13B 108.1 ?
C15 C14 C13 108.6(7) ?
C15 C14 H14A 110.0 ?
C13 C14 H14A 110.0 ?
C15 C14 H14B 110.0 ?
C13 C14 H14B 110.0 ?
H14A C14 H14B 108.4 ?
C14 C15 N12 112.6(7) ?
C14 C15 H15A 109.1 ?
N12 C15 H15A 109.1 ?
C14 C15 H15B 109.1 ?
N12 C15 H15B 109.1 ?
H15A C15 H15B 107.8 ?
N21 C21 H21A 109.5 ?
N21 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
N21 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
N22 C22 H22A 109.5 ?
N22 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
N22 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
N21 C23 C24 110.7(6) ?
N21 C23 H23A 109.5 ?
C24 C23 H23A 109.5 ?
N21 C23 H23B 109.5 ?
C24 C23 H23B 109.5 ?
H23A C23 H23B 108.1 ?
C25 C24 C23 111.1(7) ?
C25 C24 H24A 109.4 ?
C23 C24 H24A 109.4 ?
C25 C24 H24B 109.4 ?
C23 C24 H24B 109.4 ?
H24A C24 H24B 108.0 ?
N22 C25 C24 111.4(6) ?
N22 C25 H25A 109.4 ?
C24 C25 H25A 109.4 ?
N22 C25 H25B 109.4 ?
C24 C25 H25B 109.4 ?
H25A C25 H25B 108.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cd O2 2.200(4) y
Cd O1 2.215(4) y
Cd I1 2.6889(6) y
Cd I2 2.7184(5) y
C1 O1 1.267(7) n
C2 O2 1.278(7) n
N11 C1 1.344(8) ?
N11 C11 1.447(9) ?
N11 C13 1.466(9) ?
N12 C1 1.333(8) ?
N12 C12 1.472(10) ?
N12 C15 1.484(9) ?
N21 C2 1.350(8) ?
N21 C21 1.445(9) ?
N21 C23 1.471(8) ?
N22 C2 1.340(8) ?
N22 C22 1.435(8) ?
N22 C25 1.455(8) ?
C11 H11A 0.9800 ?
C11 H11B 0.9800 ?
C11 H11C 0.9800 ?
C12 H12A 0.9800 ?
C12 H12B 0.9800 ?
C12 H12C 0.9800 ?
C13 C14 1.493(13) ?
C13 H13A 0.9900 ?
C13 H13B 0.9900 ?
C14 C15 1.464(14) ?
C14 H14A 0.9900 ?
C14 H14B 0.9900 ?
C15 H15A 0.9900 ?
C15 H15B 0.9900 ?
C21 H21A 0.9800 ?
C21 H21B 0.9800 ?
C21 H21C 0.9800 ?
C22 H22A 0.9800 ?
C22 H22B 0.9800 ?
C22 H22C 0.9800 ?
C23 C24 1.487(12) ?
C23 H23A 0.9900 ?
C23 H23B 0.9900 ?
C24 C25 1.484(12) ?
C24 H24A 0.9900 ?
C24 H24B 0.9900 ?
C25 H25A 0.9900 ?
C25 H25B 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C12 H12A O1 0.98 2.30 2.711(9) 104 yes
C21 H21B O2 0.98 2.23 2.691(9) 107 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O2 Cd O1 C1 -125.8(4)
I1 Cd O1 C1 120.4(4)
I2 Cd O1 C1 -18.1(4)
O1 Cd O2 C2 -110.0(5)
I1 Cd O2 C2 4.3(6)
I2 Cd O2 C2 144.0(5)
Cd O1 C1 N12 90.5(6)
Cd O1 C1 N11 -89.7(6)
C12 N12 C1 O1 -0.6(9)
C15 N12 C1 O1 -175.5(6)
C12 N12 C1 N11 179.6(6)
C15 N12 C1 N11 4.7(10)
C11 N11 C1 O1 1.7(9)
C13 N11 C1 O1 -177.8(6)
C11 N11 C1 N12 -178.4(6)
C13 N11 C1 N12 2.0(9)
Cd O2 C2 N22 -76.7(7)
Cd O2 C2 N21 105.0(6)
C22 N22 C2 O2 3.1(9)
C25 N22 C2 O2 -176.1(6)
C22 N22 C2 N21 -178.6(6)
C25 N22 C2 N21 2.1(9)
C21 N21 C2 O2 -4.8(9)
C23 N21 C2 O2 178.0(5)
C21 N21 C2 N22 176.8(6)
C23 N21 C2 N22 -0.3(9)
C1 N11 C13 C14 -33.2(9)
C11 N11 C13 C14 147.2(7)
N11 C13 C14 C15 56.2(9)
C13 C14 C15 N12 -50.8(10)
C1 N12 C15 C14 21.4(11)
C12 N12 C15 C14 -153.5(8)
C2 N21 C23 C24 24.8(9)
C21 N21 C23 C24 -152.4(7)
N21 C23 C24 C25 -49.7(9)
C2 N22 C25 C24 -28.5(9)
C22 N22 C25 C24 152.2(7)
C23 C24 C25 N22 51.8(9)
