#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:25:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180428 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/97/7209706.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_7209706
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 H87 Cd3 Cl9 N24 O36'
_chemical_formula_weight         2088.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   20.073(4)
_cell_length_b                   20.073(4)
_cell_length_c                   15.195(6)
_cell_measurement_temperature    223(2)
_cell_volume                     5302(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21633
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  0.8137
_exptl_absorpt_correction_T_min  0.7386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         1.264
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0756
_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)+(0.1242P)²+38.0637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2214
_reflns_number_gt                1254
_reflns_number_total             1530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce27004a.txt
_cod_data_source_block           complex01
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7209706
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'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+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'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+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'
'-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+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-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+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
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
Cl1 Cl 0.26092(11) 0.3333 -0.1667 0.1045(12) Uani 1 2 d S
Cd1 Cd 0.20749(3) 0.41499(7) -0.18555(6) 0.0487(4) Uani 0.50 2 d SP
Cl2 Cl 0.21103(12) 0.4221(2) -0.3504(2) 0.0701(12) Uani 0.50 2 d SP
O1W O 0.3195(5) 0.5242(4) -0.1836(3) 0.161(4) Uani 1 1 d .
C1 C 0.22252(17) 0.4450(3) 0.0452(3) 0.0354(12) Uani 1 2 d S
C2 C 0.2274(2) 0.3771(2) 0.1674(2) 0.0310(8) Uani 1 1 d .
H2 H 0.2192 0.3244 0.1628 0.037 Uiso 1 1 calc R
C3 C 0.21586(16) 0.4317(3) 0.2991(3) 0.0327(11) Uani 1 2 d S
C4 C 0.3344(2) 0.4242(2) 0.2821(2) 0.0339(8) Uani 1 1 d .
H4A H 0.3373 0.3778 0.2698 0.041 Uiso 1 1 calc R
H4B H 0.3372 0.4315 0.3460 0.041 Uiso 1 1 calc R
N1 N 0.26666(19) 0.4230(2) 0.0913(2) 0.0341(7) Uani 1 1 d .
N2 N 0.26107(19) 0.4123(2) 0.2515(2) 0.0347(7) Uani 1 1 d .
O1 O 0.23866(17) 0.4773(3) -0.0259(3) 0.0547(13) Uani 1 2 d S
O2 O 0.22972(15) 0.4594(3) 0.3733(3) 0.0462(11) Uani 1 2 d S
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'
Cl Cl 0.1484 0.1585 '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 74.87(8) 31_554 .
O1W Cd1 O1W 62.5(5) . 24
O1W Cd1 Cl1 156.9(2) . 31_554
O1W Cd1 Cl1 95.5(3) 24 31_554
O1W Cd1 Cl1 95.5(3) . .
O1W Cd1 Cl1 156.9(2) 24 .
Cl1 Cd1 Cl1 105.13(8) 31_554 .
O1W Cd1 Cl2 88.36(14) . .
O1W Cd1 Cl2 88.36(14) 24 .
Cl1 Cd1 Cl2 98.60(6) 31_554 .
Cl1 Cd1 Cl2 98.60(6) . .
O1W Cd1 Cd1 146.6(2) . 31_554
O1W Cd1 Cd1 146.7(2) 24 31_554
Cl1 Cd1 Cd1 52.57(4) 31_554 31_554
Cl1 Cd1 Cd1 52.57(4) . 31_554
Cl2 Cd1 Cd1 104.24(10) . 31_554
O1 C1 N1 125.8(2) . 24
O1 C1 N1 125.8(2) . .
N1 C1 N1 108.4(5) 24 .
N1 C2 N2 114.9(3) . .
N1 C2 C2 103.2(2) . 24
N2 C2 C2 102.9(2) . 24
N1 C2 H2 111.7 . .
N2 C2 H2 111.7 . .
C2 C2 H2 111.7 24 .
O2 C3 N2 125.9(2) . .
O2 C3 N2 125.9(2) . 24
N2 C3 N2 108.2(5) . 24
N2 C4 N1 113.8(3) . 11
N2 C4 H4A 108.8 . .
N1 C4 H4A 108.8 11 .
N2 C4 H4B 108.8 . .
N1 C4 H4B 108.8 11 .
H4A C4 H4B 107.7 . .
C1 N1 C2 112.4(3) . .
C1 N1 C4 121.3(3) . 11
C2 N1 C4 123.0(3) . 11
C3 N2 C4 123.5(3) . .
C3 N2 C2 113.0(3) . .
C4 N2 C2 123.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Cd1 2.3825(19) 31_554
Cl1 Cd1 2.3826(19) .
Cd1 O1W 2.220(7) .
Cd1 O1W 2.220(7) 24
Cd1 Cl1 2.3825(19) 31_554
Cd1 Cl2 2.507(3) .
Cd1 Cd1 2.896(2) 31_554
C1 O1 1.217(7) .
C1 N1 1.366(4) 24
C1 N1 1.366(4) .
C2 N1 1.442(5) .
C2 N2 1.453(5) .
C2 C2 1.557(8) 24
C2 H2 0.9900 .
C3 O2 1.226(7) .
C3 N2 1.360(4) .
C3 N2 1.360(4) 24
C4 N2 1.445(5) .
C4 N1 1.449(5) 11
C4 H4A 0.9800 .
C4 H4B 0.9800 .
N1 C4 1.449(5) 11
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 0.000 0.000 -0.060 206 83 ' '
2 0.333 0.667 0.047 205 83 ' '
3 0.667 0.333 -0.051 205 83 ' '
