#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/82/2208223.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_2208223
loop_
_publ_author_name
'Jia-Ming, Li'
'Guo-Ping Yong'
'Zhao-Peng Yu '
'Zhi-Yong Wang'
_publ_section_title
Hexakis[μ-9-methyl-3-(1H-tetrazol-5-io)-4H-pyrido[1,2-a]pyrimidin-4-onato(2--)]tricadmium(II)
_journal_coeditor_code           XU6104
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m327
_journal_page_last               m328
_journal_paper_doi               10.1107/S1600536806001358
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd3 (C10 H7 N6 O)6]'
_chemical_formula_moiety         'C60 H42 Cd3 N36 O6'
_chemical_formula_sum            'C60 H42 Cd3 N36 O6'
_chemical_formula_weight         1700.53
_chemical_name_systematic
;
Hexakis[μ-9-methyl-3-(1H-tetrazol-5-io)-4H-pyrido[1,2-a]pyrimidin-4-
onato(2-)]tricadmium(II)
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.302(3)
_cell_length_b                   18.302(3)
_cell_length_c                   31.099(6)
_cell_measurement_reflns_used    15120
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.8
_cell_volume                     9021(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            15306
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.8
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5076.0
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0385P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.074
_refine_ls_wR_factor_ref         0.079
_reflns_number_gt                1874
_reflns_number_total             2466
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu6104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3c'
_cod_database_code               2208223
_cod_database_fobs_code          2208223
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Cd1 1.0000 1.0000 0.0000 0.01551(12) Uani d S 1 Cd
Cd2 1.0000 1.0000 0.129037(10) 0.01639(10) Uani d S 1 Cd
C1 0.99809(15) 0.82450(15) 0.09670(8) 0.0174(5) Uani d . 1 C
C2 0.97294(15) 0.78122(16) 0.13808(8) 0.0192(5) Uani d . 1 C
C3 0.95033(16) 0.81482(16) 0.17287(8) 0.0208(6) Uani d . 1 C
N6 0.92026(13) 0.76042(13) 0.21010(7) 0.0214(5) Uani d . 1 N
C4 0.89595(18) 0.7886(2) 0.24498(9) 0.0315(7) Uani d . 1 C
H4A 0.9015 0.8419 0.2442 0.038 Uiso calc R 1 H
C5 0.86375(17) 0.7402(2) 0.28087(9) 0.0321(7) Uani d . 1 C
H5A 0.8454 0.7593 0.3039 0.039 Uiso calc R 1 H
C6 0.85866(17) 0.66116(18) 0.28260(9) 0.0277(6) Uani d . 1 C
H6A 0.8376 0.6281 0.3072 0.033 Uiso calc R 1 H
C7 0.88430(16) 0.63223(17) 0.24858(9) 0.0251(6) Uani d . 1 C
C8 0.91581(15) 0.68253(16) 0.21046(8) 0.0204(6) Uani d . 1 C
C9 0.96709(16) 0.70237(16) 0.14246(8) 0.0227(6) Uani d . 1 C
H9A 0.9844 0.6827 0.1192 0.027 Uiso calc R 1 H
C10 0.87995(19) 0.54835(17) 0.24912(10) 0.0337(7) Uani d . 1 C
H10A 0.8626 0.5234 0.2771 0.051 Uiso calc R 1 H
H10B 0.9346 0.5558 0.2426 0.051 Uiso calc R 1 H
H10C 0.8400 0.5120 0.2280 0.051 Uiso calc R 1 H
N1 1.00198(12) 0.89788(13) 0.08710(6) 0.0172(4) Uani d . 1 N
N2 1.01909(13) 0.90834(13) 0.04467(6) 0.0174(4) Uani d . 1 N
N3 1.02625(13) 0.84484(13) 0.02990(7) 0.0213(5) Uani d . 1 N
N4 1.01348(13) 0.79089(14) 0.06188(7) 0.0226(5) Uani d . 1 N
N5 0.93889(14) 0.65317(13) 0.17698(7) 0.0239(5) Uani d . 1 N
O1 0.95216(12) 0.88382(12) 0.17567(6) 0.0261(5) Uani d . 1 O
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'
Cd Cd -0.8075 1.2024 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N2 Cd1 N2 2_765 20_565 180.0
N2 Cd1 N2 2_765 19_775 91.77(7)
N2 Cd1 N2 20_565 19_775 88.23(7)
N2 Cd1 N2 2_765 21_655 91.77(7)
N2 Cd1 N2 20_565 21_655 88.23(7)
N2 Cd1 N2 19_775 21_655 88.23(7)
N2 Cd1 N2 2_765 3_675 88.23(7)
N2 Cd1 N2 20_565 3_675 91.77(7)
N2 Cd1 N2 19_775 3_675 91.77(7)
N2 Cd1 N2 21_655 3_675 180.0
N2 Cd1 N2 2_765 . 88.23(7)
N2 Cd1 N2 20_565 . 91.77(7)
N2 Cd1 N2 19_775 . 180.00(10)
N2 Cd1 N2 21_655 . 91.77(7)
N2 Cd1 N2 3_675 . 88.23(7)
N1 Cd2 N1 3_675 2_765 90.88(7)
N1 Cd2 N1 3_675 . 90.87(7)
N1 Cd2 N1 2_765 . 90.87(7)
N1 Cd2 O1 3_675 2_765 151.88(7)
N1 Cd2 O1 2_765 2_765 76.37(7)
N1 Cd2 O1 . 2_765 113.92(7)
N1 Cd2 O1 3_675 3_675 76.37(7)
N1 Cd2 O1 2_765 3_675 113.92(7)
N1 Cd2 O1 . 3_675 151.88(7)
O1 Cd2 O1 2_765 3_675 85.95(7)
N1 Cd2 O1 3_675 . 113.92(7)
N1 Cd2 O1 2_765 . 151.88(7)
N1 Cd2 O1 . . 76.37(7)
O1 Cd2 O1 2_765 . 85.95(7)
O1 Cd2 O1 3_675 . 85.95(7)
N1 C1 N4 . . 111.1(2)
N1 C1 C2 . . 125.7(2)
N4 C1 C2 . . 122.9(2)
C9 C2 C3 . . 119.3(2)
C9 C2 C1 . . 119.1(2)
C3 C2 C1 . . 121.6(2)
O1 C3 C2 . . 129.1(2)
O1 C3 N6 . . 116.7(2)
C2 C3 N6 . . 114.2(2)
C4 N6 C8 . . 121.2(2)
C4 N6 C3 . . 117.4(2)
C8 N6 C3 . . 121.4(2)
C5 C4 N6 . . 121.4(3)
C5 C4 H4A . . 119.3
N6 C4 H4A . . 119.3
C4 C5 C6 . . 119.1(3)
C4 C5 H5A . . 120.5
C6 C5 H5A . . 120.5
C7 C6 C5 . . 120.7(3)
C7 C6 H6A . . 119.6
C5 C6 H6A . . 119.6
C6 C7 C8 . . 119.8(2)
C6 C7 C10 . . 122.4(3)
C8 C7 C10 . . 117.8(3)
N5 C8 N6 . . 122.7(2)
N5 C8 C7 . . 119.6(2)
N6 C8 C7 . . 117.7(2)
N5 C9 C2 . . 125.5(3)
N5 C9 H9A . . 117.2
C2 C9 H9A . . 117.2
C7 C10 H10A . . 109.5
C7 C10 H10B . . 109.5
H10A C10 H10B . . 109.5
C7 C10 H10C . . 109.5
H10A C10 H10C . . 109.5
H10B C10 H10C . . 109.5
C1 N1 N2 . . 104.61(19)
C1 N1 Cd2 . . 132.38(16)
N2 N1 Cd2 . . 122.55(15)
N3 N2 N1 . . 109.57(19)
N3 N2 Cd1 . . 122.93(15)
N1 N2 Cd1 . . 125.24(15)
N2 N3 N4 . . 109.6(2)
N3 N4 C1 . . 105.1(2)
C9 N5 C8 . . 116.9(2)
C3 O1 Cd2 . . 132.89(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N2 2_765 2.335(2) ?
Cd1 N2 20_565 2.335(2) ?
Cd1 N2 19_775 2.335(2) ?
Cd1 N2 21_655 2.335(2) ?
Cd1 N2 3_675 2.335(2) ?
Cd1 N2 . 2.335(2) y
Cd2 N1 3_675 2.294(2) ?
Cd2 N1 2_765 2.294(2) ?
Cd2 N1 . 2.294(2) y
Cd2 O1 2_765 2.3514(19) ?
Cd2 O1 3_675 2.3514(19) ?
Cd2 O1 . 2.3514(19) y
C1 N1 . 1.342(3) ?
C1 N4 . 1.343(3) ?
C1 C2 . 1.460(3) ?
C2 C9 . 1.399(3) ?
C2 C3 . 1.405(3) ?
C3 O1 . 1.250(3) ?
C3 N6 . 1.445(3) ?
N6 C4 . 1.367(3) ?
N6 C8 . 1.387(3) ?
C4 C5 . 1.362(4) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.404(4) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.367(4) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.434(4) ?
C7 C10 . 1.497(4) ?
C8 N5 . 1.333(3) ?
C9 N5 . 1.328(3) ?
C9 H9A . 0.9300 ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
N1 N2 . 1.348(3) ?
N2 N3 . 1.316(3) ?
N3 N4 . 1.337(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139069091
