#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:25:06 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180428 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/97/7209709.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_7209709
loop_
_publ_author_name
'Liang, Li-Li'
'Chen, Kai'
'Ji, Ning-Ning'
'Cheng, Xiao-Jie'
'Zhao, Yi'
'Xiao, Xin'
'Zhang, Yun-Qian'
'Zhu, Qian-Jiang'
'Xue, Sai-Feng'
'Tao, Zhu'
_publ_section_title
;
 Tetrachloride transition-metal dianion-induced coordination and
 supramolecular self-assembly of strontium dications to cucurbit[8]uril
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2416
_journal_paper_doi               10.1039/c3ce27004a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C36 H70 Cd2 Cl4 N24 O29'
_chemical_formula_weight         1669.76
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                107.495(2)
_cell_angle_beta                 108.0150(10)
_cell_angle_gamma                97.391(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0180(5)
_cell_length_b                   12.4823(10)
_cell_length_c                   12.7410(6)
_cell_measurement_temperature    223(2)
_cell_volume                     1541.11(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16917
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  0.8078
_exptl_absorpt_correction_T_min  0.7531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0357
_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)+(0.0600P)²+1.7225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                4868
_reflns_number_total             5370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce27004a.txt
_cod_data_source_block           complex04
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7209709
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O1W O 0.2492(3) 0.1426(3) 0.3163(3) 0.0523(8) Uani 1 1 d .
O2W O 0.2513(3) 0.3040(3) 0.1634(4) 0.0637(10) Uani 1 1 d .
Cl1 Cl -0.01055(9) 0.08661(7) -0.09067(7) 0.0301(2) Uani 1 1 d .
Cl2 Cl 0.33807(9) 0.05067(9) 0.06616(8) 0.0377(2) Uani 1 1 d .
Cd1 Cd 0.15141(2) 0.11319(2) 0.11811(2) 0.02921(11) Uani 1 1 d .
C1 C 0.0008(3) 0.1305(3) 0.4725(3) 0.0246(7) Uani 1 1 d .
C2 C -0.1374(3) 0.1362(3) 0.5807(3) 0.0245(7) Uani 1 1 d .
H2 H -0.1590 0.0751 0.6113 0.029 Uiso 1 1 calc R
C3 C -0.2223(3) 0.1025(3) 0.4488(3) 0.0245(7) Uani 1 1 d .
H3 H -0.2831 0.0249 0.4171 0.029 Uiso 1 1 calc R
C4 C -0.2661(3) 0.2685(3) 0.5592(3) 0.0268(7) Uani 1 1 d .
C5 C -0.1561(3) 0.0679(3) 0.2668(3) 0.0253(7) Uani 1 1 d .
H5A H -0.0797 0.0472 0.2496 0.030 Uiso 1 1 calc R
H5B H -0.2292 -0.0015 0.2264 0.030 Uiso 1 1 calc R
C6 C -0.4043(3) 0.1849(3) 0.3471(3) 0.0275(7) Uani 1 1 d .
H6A H -0.4640 0.2267 0.3756 0.033 Uiso 1 1 calc R
H6B H -0.4522 0.1036 0.3031 0.033 Uiso 1 1 calc R
C7 C -0.1139(3) 0.2129(3) 0.1773(3) 0.0228(7) Uani 1 1 d .
C8 C -0.3264(3) 0.1646(3) 0.1771(3) 0.0228(7) Uani 1 1 d .
H8 H -0.3880 0.0874 0.1308 0.027 Uiso 1 1 calc R
C9 C -0.3261(3) 0.2386(3) 0.0996(3) 0.0232(7) Uani 1 1 d .
H9 H -0.3828 0.1944 0.0158 0.028 Uiso 1 1 calc R
C10 C -0.4085(3) 0.3240(3) 0.2445(3) 0.0250(7) Uani 1 1 d .
C11 C -0.1454(3) 0.3208(3) 0.0411(3) 0.0247(7) Uani 1 1 d .
H11A H -0.2166 0.2955 -0.0364 0.030 Uiso 1 1 calc R
H11B H -0.0699 0.2929 0.0288 0.030 Uiso 1 1 calc R
C12 C -0.4030(3) 0.4233(3) 0.1025(3) 0.0285(7) Uani 1 1 d .
H12A H -0.4380 0.3877 0.0160 0.034 Uiso 1 1 calc R
H12B H -0.4710 0.4554 0.1263 0.034 Uiso 1 1 calc R
C13 C 0.0198(3) 0.5092(3) 0.1401(3) 0.0240(7) Uani 1 1 d .
C14 C -0.2016(3) 0.5186(3) 0.0750(3) 0.0257(7) Uani 1 1 d .
H14 H -0.2503 0.5036 -0.0096 0.031 Uiso 1 1 calc R
C15 C -0.1097(3) 0.6434(3) 0.1408(3) 0.0229(7) Uani 1 1 d .
H15 H -0.1259 0.6914 0.0909 0.027 Uiso 1 1 calc R
C16 C -0.2560(3) 0.6158(3) 0.2354(3) 0.0275(7) Uani 1 1 d .
C17 C 0.1410(3) 0.7143(3) 0.2365(3) 0.0261(7) Uani 1 1 d .
H17A H 0.2151 0.6845 0.2229 0.031 Uiso 1 1 calc R
H17B H 0.1353 0.7791 0.2084 0.031 Uiso 1 1 calc R
C18 C -0.1115(3) 0.8117(3) 0.3122(3) 0.0258(7) Uani 1 1 d .
H18A H -0.0978 0.8546 0.2621 0.031 Uiso 1 1 calc R
H18B H -0.1862 0.8309 0.3337 0.031 Uiso 1 1 calc R
N1 N -0.0042(3) 0.1510(2) 0.5818(2) 0.0253(6) Uani 1 1 d .
N2 N -0.1253(3) 0.1030(3) 0.3931(2) 0.0267(6) Uani 1 1 d .
N3 N -0.1694(3) 0.2421(2) 0.6374(2) 0.0256(6) Uani 1 1 d .
N4 N -0.2936(3) 0.1916(3) 0.4474(2) 0.0270(6) Uani 1 1 d .
N5 N -0.1915(3) 0.1556(2) 0.2195(2) 0.0235(6) Uani 1 1 d .
N6 N -0.1880(3) 0.2683(2) 0.1144(2) 0.0245(6) Uani 1 1 d .
N7 N -0.3678(3) 0.2322(2) 0.2679(2) 0.0247(6) Uani 1 1 d .
N8 N -0.3763(3) 0.3340(3) 0.1517(3) 0.0271(6) Uani 1 1 d .
N9 N -0.1085(3) 0.4464(2) 0.0906(3) 0.0261(6) Uani 1 1 d .
N10 N 0.0221(3) 0.6243(2) 0.1667(2) 0.0248(6) Uani 1 1 d .
N11 N -0.2885(3) 0.5172(2) 0.1394(3) 0.0273(6) Uani 1 1 d .
N12 N -0.1440(3) 0.6878(2) 0.2445(2) 0.0247(6) Uani 1 1 d .
O1 O 0.1008(2) 0.1322(2) 0.4494(2) 0.0343(6) Uani 1 1 d .
O2 O 0.0013(2) 0.2135(2) 0.1936(2) 0.0295(5) Uani 1 1 d .
O3 O 0.1169(2) 0.4699(2) 0.1544(2) 0.0353(6) Uani 1 1 d .
O4 O -0.3214(3) 0.3461(2) 0.5846(2) 0.0374(6) Uani 1 1 d .
O5 O -0.4657(3) 0.3852(2) 0.2958(2) 0.0344(6) Uani 1 1 d .
O6 O -0.3151(3) 0.6380(2) 0.3025(2) 0.0393(6) Uani 1 1 d .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cd1 Cl1 Cd1 93.27(3) . 2
O2W Cd1 O1W 87.71(14) . .
O2W Cd1 O2 78.71(10) . .
O1W Cd1 O2 80.58(10) . .
O2W Cd1 Cl2 90.29(8) . .
O1W Cd1 Cl2 94.50(8) . .
O2 Cd1 Cl2 168.07(6) . .
O2W Cd1 Cl1 94.88(10) . .
O1W Cd1 Cl1 165.42(8) . .
O2 Cd1 Cl1 85.85(6) . .
Cl2 Cd1 Cl1 99.82(3) . .
O2W Cd1 Cl1 168.76(9) . 2
O1W Cd1 Cl1 88.03(9) . 2
O2 Cd1 Cl1 90.33(6) . 2
Cl2 Cd1 Cl1 100.41(3) . 2
Cl1 Cd1 Cl1 86.73(3) . 2
O1 C1 N1 125.5(3) . .
O1 C1 N2 126.4(3) . .
N1 C1 N2 108.0(3) . .
N1 C2 N3 114.6(3) . .
N1 C2 C3 103.2(3) . .
N3 C2 C3 103.4(3) . .
N1 C2 H2 111.7 . .
N3 C2 H2 111.7 . .
C3 C2 H2 111.7 . .
N4 C3 N2 115.4(3) . .
N4 C3 C2 103.9(3) . .
N2 C3 C2 103.2(3) . .
N4 C3 H3 111.2 . .
N2 C3 H3 111.2 . .
C2 C3 H3 111.2 . .
O4 C4 N4 125.4(3) . .
O4 C4 N3 125.9(3) . .
N4 C4 N3 108.7(3) . .
N5 C5 N2 113.8(3) . .
N5 C5 H5A 108.8 . .
N2 C5 H5A 108.8 . .
N5 C5 H5B 108.8 . .
N2 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
N4 C6 N7 113.5(3) . .
N4 C6 H6A 108.9 . .
N7 C6 H6A 108.9 . .
N4 C6 H6B 108.9 . .
N7 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
O2 C7 N6 126.3(3) . .
O2 C7 N5 125.5(3) . .
N6 C7 N5 108.2(3) . .
N5 C8 N7 114.5(3) . .
N5 C8 C9 103.9(2) . .
N7 C8 C9 103.5(3) . .
N5 C8 H8 111.4 . .
N7 C8 H8 111.4 . .
C9 C8 H8 111.4 . .
N8 C9 N6 115.4(3) . .
N8 C9 C8 103.2(3) . .
N6 C9 C8 102.9(3) . .
N8 C9 H9 111.6 . .
N6 C9 H9 111.6 . .
C8 C9 H9 111.6 . .
O5 C10 N7 126.0(3) . .
O5 C10 N8 126.0(3) . .
N7 C10 N8 108.0(3) . .
N6 C11 N9 113.7(3) . .
N6 C11 H11A 108.8 . .
N9 C11 H11A 108.8 . .
N6 C11 H11B 108.8 . .
N9 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
N11 C12 N8 113.9(3) . .
N11 C12 H12A 108.8 . .
N8 C12 H12A 108.8 . .
N11 C12 H12B 108.8 . .
N8 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
O3 C13 N10 125.0(3) . .
O3 C13 N9 126.1(3) . .
N10 C13 N9 108.9(3) . .
N11 C14 N9 115.1(3) . .
N11 C14 C15 102.9(3) . .
N9 C14 C15 102.2(3) . .
N11 C14 H14 111.9 . .
N9 C14 H14 111.9 . .
C15 C14 H14 111.9 . .
N10 C15 N12 114.4(3) . .
N10 C15 C14 103.8(3) . .
N12 C15 C14 103.1(2) . .
N10 C15 H15 111.6 . .
N12 C15 H15 111.6 . .
C14 C15 H15 111.6 . .
O6 C16 N11 126.2(3) . .
O6 C16 N12 125.2(3) . .
N11 C16 N12 108.6(3) . .
N3 C17 N10 115.3(3) 2_566 .
N3 C17 H17A 108.5 2_566 .
N10 C17 H17A 108.5 . .
N3 C17 H17B 108.5 2_566 .
N10 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
N1 C18 N12 113.2(3) 2_566 .
N1 C18 H18A 108.9 2_566 .
N12 C18 H18A 108.9 . .
N1 C18 H18B 108.9 2_566 .
N12 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
C1 N1 C18 123.1(3) . 2_566
C1 N1 C2 113.0(3) . .
C18 N1 C2 123.8(3) 2_566 .
C1 N2 C5 122.4(3) . .
C1 N2 C3 112.6(3) . .
C5 N2 C3 124.8(3) . .
C4 N3 C17 122.5(3) . 2_566
C4 N3 C2 111.9(3) . .
C17 N3 C2 121.4(3) 2_566 .
C4 N4 C6 122.3(3) . .
C4 N4 C3 111.8(3) . .
C6 N4 C3 124.1(3) . .
C7 N5 C8 112.0(3) . .
C7 N5 C5 123.4(3) . .
C8 N5 C5 121.8(3) . .
C7 N6 C11 123.2(3) . .
C7 N6 C9 112.4(3) . .
C11 N6 C9 121.9(3) . .
C10 N7 C6 123.0(3) . .
C10 N7 C8 112.0(3) . .
C6 N7 C8 121.7(3) . .
C10 N8 C9 112.5(3) . .
C10 N8 C12 123.9(3) . .
C9 N8 C12 123.4(3) . .
C13 N9 C14 112.5(3) . .
C13 N9 C11 122.8(3) . .
C14 N9 C11 123.9(3) . .
C13 N10 C17 122.5(3) . .
C13 N10 C15 111.7(3) . .
C17 N10 C15 124.3(3) . .
C16 N11 C14 113.0(3) . .
C16 N11 C12 123.2(3) . .
C14 N11 C12 123.8(3) . .
C16 N12 C15 111.2(3) . .
C16 N12 C18 120.3(3) . .
C15 N12 C18 121.4(3) . .
C7 O2 Cd1 144.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Cd1 2.308(3) .
O2W Cd1 2.307(3) .
Cl1 Cd1 2.5983(9) .
Cl1 Cd1 2.6259(9) 2
Cl2 Cd1 2.4943(9) .
Cd1 O2 2.454(2) .
Cd1 Cl1 2.6259(9) 2
C1 O1 1.223(4) .
C1 N1 1.359(4) .
C1 N2 1.368(5) .
C2 N1 1.451(4) .
C2 N3 1.448(4) .
C2 C3 1.542(5) .
C2 H2 0.9900 .
C3 N4 1.443(4) .
C3 N2 1.455(4) .
C3 H3 0.9900 .
C4 O4 1.226(4) .
C4 N4 1.371(4) .
C4 N3 1.367(5) .
C5 N5 1.441(4) .
C5 N2 1.448(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.440(4) .
C6 N7 1.441(4) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.220(4) .
C7 N6 1.364(4) .
C7 N5 1.374(4) .
C8 N5 1.448(4) .
C8 N7 1.448(4) .
C8 C9 1.542(5) .
C8 H8 0.9900 .
C9 N8 1.444(4) .
C9 N6 1.457(4) .
C9 H9 0.9900 .
C10 O5 1.219(4) .
C10 N7 1.363(5) .
C10 N8 1.370(4) .
C11 N6 1.442(4) .
C11 N9 1.450(4) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.452(4) .
C12 N8 1.453(5) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.220(4) .
C13 N10 1.368(4) .
C13 N9 1.370(5) .
C14 N11 1.442(4) .
C14 N9 1.457(4) .
C14 C15 1.562(5) .
C14 H14 0.9900 .
C15 N10 1.454(4) .
C15 N12 1.455(4) .
C15 H15 0.9900 .
C16 O6 1.217(4) .
C16 N11 1.361(4) .
C16 N12 1.381(4) .
C17 N3 1.446(4) 2_566
C17 N10 1.439(4) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N1 1.439(4) 2_566
C18 N12 1.460(4) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
N1 C18 1.439(4) 2_566
N3 C17 1.446(4) 2_566
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.015 0.500 0.500 187 50 ' '
2 0.500 0.000 0.500 226 83 ' '
