#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/97/2019784.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_2019784
loop_
_publ_author_name
'Li, Qiang'
'Wang, Hui-Ting'
'Zhou, Lin'
_publ_section_title
;
 A new three-dimensional CdII supramolecular framework constructed from
 the 1-[(1H-tetrazol-5-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane
 ligand
;
_journal_coeditor_code           LF3001
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614028009
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd2 (C8 H16 N6)2 Cl8]'
_chemical_formula_moiety         'C16 H32 Cd2 Cl8 N12'
_chemical_formula_sum            'C16 H32 Cd2 Cl8 N12'
_chemical_formula_weight         900.96
_chemical_name_systematic
Di-μ-chlorido-bis(trichlorido{1-[(1H-tetrazol-5-yl-κN²)methyl]-1,4-diazoniabicyclo[2.2.2]octane}cadmium(II))
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                96.90(3)
_cell_angle_beta                 98.16(3)
_cell_angle_gamma                96.51(3)
_cell_formula_units_Z            1
_cell_length_a                   8.0015(16)
_cell_length_b                   9.5135(19)
_cell_length_c                   9.846(2)
_cell_measurement_reflns_used    4863
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.08
_cell_volume                     730.0(3)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2005)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2005)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4252
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 180
_diffrn_standards_interval_time  9
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0279
_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)+(0.0576P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                2311
_reflns_number_total             2525
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lf3001sup1.cif
_cod_data_source_block           I
_cod_database_code               2019784
_cod_database_fobs_code          2019784
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_symmetry_multiplicity
Cd Cd1 0.41362(3) 0.83531(3) 0.36660(3) 0.02203(13) Uani d . 1 1
Cl Cl2 0.14222(15) 0.66282(12) 0.28128(13) 0.0460(3) Uani d . 1 1
Cl Cl3 0.50886(12) 0.68132(10) 0.55779(10) 0.0267(2) Uani d . 1 1
Cl Cl4 0.27680(11) 1.01294(9) 0.52583(9) 0.0223(2) Uani d . 1 1
Cl Cl1 0.38534(12) 0.97879(10) 0.16651(9) 0.0259(2) Uani d . 1 1
N N1 0.8427(4) 0.2694(3) 0.1852(3) 0.0171(6) Uani d . 1 1
N N2 1.1189(4) 0.1882(3) 0.2814(3) 0.0216(7) Uani d . 1 1
H H2C 1.2190 0.1593 0.3162 0.026 Uiso calc R 1 1
N N5 0.5974(5) 0.6738(3) 0.2266(4) 0.0304(8) Uani d . 1 1
N N4 0.6664(5) 0.6863(4) 0.1158(4) 0.0322(8) Uani d . 1 1
N N3 0.7086(4) 0.5585(3) 0.0632(3) 0.0284(8) Uani d . 1 1
N N6 0.5969(4) 0.5367(3) 0.2467(3) 0.0258(7) Uani d . 1 1
H H6C 0.5594 0.4993 0.3137 0.031 Uiso calc R 1 1
C C4 0.8996(5) 0.3361(4) 0.3345(4) 0.0241(8) Uani d . 1 1
H H4C 0.9292 0.4384 0.3390 0.029 Uiso calc R 1 1
H H4D 0.8074 0.3193 0.3872 0.029 Uiso calc R 1 1
C C3 1.0522(5) 0.2714(5) 0.3958(4) 0.0300(9) Uani d . 1 1
H H3A 1.1399 0.3464 0.4446 0.036 Uiso calc R 1 1
H H3B 1.0195 0.2091 0.4613 0.036 Uiso calc R 1 1
C C5 0.9927(5) 0.0588(4) 0.2205(4) 0.0283(9) Uani d . 1 1
H H5A 0.9839 -0.0068 0.2881 0.034 Uiso calc R 1 1
H H5B 1.0294 0.0097 0.1400 0.034 Uiso calc R 1 1
C C6 0.8203(5) 0.1091(4) 0.1790(4) 0.0239(8) Uani d . 1 1
H H6A 0.7713 0.0648 0.0858 0.029 Uiso calc R 1 1
H H6B 0.7431 0.0807 0.2414 0.029 Uiso calc R 1 1
C C7 0.6731(5) 0.3100(4) 0.1270(4) 0.0233(8) Uani d . 1 1
H H7A 0.6484 0.2745 0.0287 0.028 Uiso calc R 1 1
H H7B 0.5855 0.2630 0.1709 0.028 Uiso calc R 1 1
C C8 0.6639(5) 0.4681(4) 0.1462(4) 0.0208(8) Uani d . 1 1
C C1 0.9790(5) 0.3126(4) 0.1010(4) 0.0232(8) Uani d . 1 1
H H1A 0.9856 0.4140 0.0945 0.028 Uiso calc R 1 1
H H1B 0.9515 0.2606 0.0079 0.028 Uiso calc R 1 1
C C2 1.1492(5) 0.2788(4) 0.1717(4) 0.0276(9) Uani d . 1 1
H H2A 1.2066 0.2289 0.1040 0.033 Uiso calc R 1 1
H H2B 1.2214 0.3669 0.2126 0.033 Uiso calc R 1 1
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Cd1 Cl2 . 96.12(5) y
Cl1 Cd1 Cl3 . 167.29(3) ?
Cl2 Cd1 Cl3 . 91.36(4) ?
Cl1 Cd1 Cl4 . 93.78(4) y
Cl2 Cd1 Cl4 . 95.79(4) ?
Cl3 Cd1 Cl4 . 95.67(4) ?
Cl1 Cd1 N5 . 87.86(8) y
Cl2 Cd1 N5 . 92.52(8) y
Cl3 Cd1 N5 . 81.54(8) ?
Cl4 Cd1 N5 . 171.30(8) ?
Cl1 Cd1 Cl4 2_676 91.07(4) y
Cl2 Cd1 Cl4 2_676 171.51(4) y
Cl3 Cd1 Cl4 2_676 80.78(4) y
Cl4 Cd1 Cl4 2_676 88.23(4) y
N5 Cd1 Cl4 2_676 83.19(8) y
Cd1 Cl4 Cd1 2_676 91.77(4) y
C7 N1 C1 . 111.5(3) ?
C7 N1 C6 . 107.0(3) ?
C1 N1 C6 . 108.8(3) ?
C7 N1 C4 . 111.7(3) ?
C1 N1 C4 . 109.1(3) ?
C6 N1 C4 . 108.7(3) ?
C2 N2 C3 . 110.1(3) ?
C2 N2 C5 . 109.8(3) ?
C3 N2 C5 . 109.6(3) ?
C2 N2 H2C . 109.1 ?
C3 N2 H2C . 109.1 ?
C5 N2 H2C . 109.1 ?
N4 N5 N6 . 106.0(3) ?
N4 N5 Cd1 . 133.3(3) ?
N6 N5 Cd1 . 118.9(2) ?
N5 N4 N3 . 110.5(3) ?
C8 N3 N4 . 105.8(3) ?
C8 N6 N5 . 108.8(3) ?
C8 N6 H6C . 125.6 ?
N5 N6 H6C . 125.6 ?
C3 C4 N1 . 109.6(3) ?
C3 C4 H4C . 109.8 ?
N1 C4 H4C . 109.8 ?
C3 C4 H4D . 109.8 ?
N1 C4 H4D . 109.8 ?
H4C C4 H4D . 108.2 ?
N2 C3 C4 . 108.8(3) ?
N2 C3 H3A . 109.9 ?
C4 C3 H3A . 109.9 ?
N2 C3 H3B . 109.9 ?
C4 C3 H3B . 109.9 ?
H3A C3 H3B . 108.3 ?
N2 C5 C6 . 108.0(3) ?
N2 C5 H5A . 110.1 ?
C6 C5 H5A . 110.1 ?
N2 C5 H5B . 110.1 ?
C6 C5 H5B . 110.1 ?
H5A C5 H5B . 108.4 ?
N1 C6 C5 . 109.8(3) ?
N1 C6 H6A . 109.7 ?
C5 C6 H6A . 109.7 ?
N1 C6 H6B . 109.7 ?
C5 C6 H6B . 109.7 ?
H6A C6 H6B . 108.2 ?
C8 C7 N1 . 114.2(3) ?
C8 C7 H7A . 108.7 ?
N1 C7 H7A . 108.7 ?
C8 C7 H7B . 108.7 ?
N1 C7 H7B . 108.7 ?
H7A C7 H7B . 107.6 ?
N3 C8 N6 . 108.9(3) ?
N3 C8 C7 . 126.4(3) ?
N6 C8 C7 . 124.6(3) ?
N1 C1 C2 . 108.7(3) ?
N1 C1 H1A . 110.0 ?
C2 C1 H1A . 110.0 ?
N1 C1 H1B . 110.0 ?
C2 C1 H1B . 110.0 ?
H1A C1 H1B . 108.3 ?
N2 C2 C1 . 109.4(3) ?
N2 C2 H2A . 109.8 ?
C1 C2 H2A . 109.8 ?
N2 C2 H2B . 109.8 ?
C1 C2 H2B . 109.8 ?
H2A C2 H2B . 108.3 ?
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 Cl1 . 2.5270(11) y
Cd1 Cl2 . 2.5411(14) y
Cd1 Cl3 . 2.6036(12) y
Cd1 Cl4 . 2.6043(12) y
Cd1 N5 . 2.646(4) y
Cd1 Cl4 2_676 2.7237(14) y
Cl4 Cd1 2_676 2.7237(13) ?
N1 C7 . 1.507(4) y
N1 C1 . 1.511(4) y
N1 C6 . 1.509(4) ?
N1 C4 . 1.513(5) y
N2 C2 . 1.490(5) ?
N2 C3 . 1.495(5) ?
N2 C5 . 1.504(5) ?
N2 H2C . 0.9100 ?
N5 N4 . 1.302(5) ?
N5 N6 . 1.343(4) ?
N4 N3 . 1.361(5) ?
N3 C8 . 1.311(5) ?
N6 C8 . 1.330(5) ?
N6 H6C . 0.8600 ?
C4 C3 . 1.511(5) ?
C4 H4C . 0.9700 ?
C4 H4D . 0.9700 ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C5 C6 . 1.528(5) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 C8 . 1.505(5) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C1 C2 . 1.525(5) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
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
N2 H2C Cl1 1_645 0.91 2.71 3.301(3) 123.3
N2 H2C Cl3 2_766 0.91 2.57 3.205(3) 127.2
N2 H2C Cl4 1_645 0.91 2.64 3.278(3) 127.6
N6 H6C Cl3 2_666 0.86 2.31 3.122(3) 156.4
C4 H4C Cl2 1_655 0.97 2.74 3.608(4) 148.8
C4 H4D Cl3 2_666 0.97 2.66 3.569(4) 155.9
C6 H6A Cl1 2_665 0.97 2.58 3.521(4) 163.0
C6 H6B Cl4 2_666 0.97 2.58 3.412(4) 144.5
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
Cl1 Cd1 Cl4 Cd1 . 2_676 -90.95(4)
Cl2 Cd1 Cl4 Cd1 . 2_676 172.50(3)
Cl3 Cd1 Cl4 Cd1 . 2_676 80.55(4)
Cl4 Cd1 Cl4 Cd1 2_676 2_676 0.0
Cl1 Cd1 N5 N4 . . 11.4(4)
Cl2 Cd1 N5 N4 . . 107.4(4)
Cl3 Cd1 N5 N4 . . -161.6(4)
Cl1 Cd1 N5 N6 . . -151.3(3)
Cl2 Cd1 N5 N6 . . -55.2(3)
Cl3 Cd1 N5 N6 . . 35.8(3)
N6 N5 N4 N3 . . 0.7(4)
Cd1 N5 N4 N3 . . -163.5(3)
N5 N4 N3 C8 . . -0.4(4)
N4 N5 N6 C8 . . -0.8(4)
Cd1 N5 N6 C8 . . 166.1(2)
C7 N1 C4 C3 . . 169.7(3)
C1 N1 C4 C3 . . -66.7(4)
C6 N1 C4 C3 . . 51.8(4)
C2 N2 C3 C4 . . 52.6(4)
C5 N2 C3 C4 . . -68.3(4)
N1 C4 C3 N2 . . 12.4(4)
C2 N2 C5 C6 . . -67.3(4)
C3 N2 C5 C6 . . 53.8(4)
C7 N1 C6 C5 . . 173.3(3)
C1 N1 C6 C5 . . 52.7(4)
C4 N1 C6 C5 . . -66.0(4)
N2 C5 C6 N1 . . 11.6(4)
C1 N1 C7 C8 . . -70.5(4)
C6 N1 C7 C8 . . 170.6(3)
C4 N1 C7 C8 . . 51.8(4)
N4 N3 C8 N6 . . -0.1(4)
N4 N3 C8 C7 . . 175.5(3)
N5 N6 C8 N3 . . 0.6(4)
N5 N6 C8 C7 . . -175.1(3)
N1 C7 C8 N3 . . 86.8(5)
N1 C7 C8 N6 . . -98.2(4)
C7 N1 C1 C2 . . 175.7(3)
C6 N1 C1 C2 . . -66.4(4)
C4 N1 C1 C2 . . 52.0(4)
C3 N2 C2 C1 . . -67.1(4)
C5 N2 C2 C1 . . 53.7(4)
N1 C1 C2 N2 . . 11.8(4)
