#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:11:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180127 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/25/7102519.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_7102519
loop_
_publ_author_name
'Yu, Zhi'
'Yu, Kui'
'Lai, Longli'
'Udachin, Kostantin A'
'Zhu, Haoguo'
'Tao, Jianqin'
'You, Xiaozeng'
'Ströbele, Markus'
'Meyer, H-Jürgen'
'Ripmeester, John A'
_publ_section_title
;
 Novel hybrid hetero-sandwich architectures via stoichiometric control
 of host-guest self-organization.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              648
_journal_page_last               649
_journal_paper_doi               10.1039/b313846a
_journal_year                    2004
_chemical_formula_sum            'C16 H14 Cd N6 S4'
_chemical_formula_weight         530.97
_chemical_name_common
'N,N'-dimethyl-4,4'-bipyridinium cadmium-thiocyanate'
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.7850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7284(6)
_cell_length_b                   13.2940(7)
_cell_length_c                   13.2404(7)
_cell_measurement_temperature    173(2)
_cell_volume                     2059.91(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17230
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.350
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0430
_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)+(0.0777P)²+5.4687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                3350
_reflns_number_total             3620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b313846a.txt
_cod_data_source_block           ll3
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7102519
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_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
Cd1 Cd 0.07110(2) 0.282593(19) 0.237940(19) 0.03342(8) Uani 1 1 d .
S1 S -0.02941(11) 0.27657(11) 0.40960(10) 0.0643(4) Uani 1 1 d .
S2 S -0.32447(8) 0.26781(8) 0.06455(8) 0.0404(2) Uani 1 1 d .
S3 S 0.44913(9) 0.22154(8) 0.38597(9) 0.0479(3) Uani 1 1 d .
S4 S 0.14772(9) 0.09009(8) 0.25864(10) 0.0524(3) Uani 1 1 d .
N1 N 0.1495(3) 0.2259(2) 0.5645(2) 0.0346(5) Uani 1 1 d .
N2 N -0.1138(3) 0.2528(2) 0.1761(2) 0.0346(5) Uani 1 1 d .
N3 N 0.2515(3) 0.3143(3) 0.3033(3) 0.0413(8) Uani 1 1 d .
N4 N -0.0316(3) -0.0459(3) 0.2704(3) 0.0562(10) Uani 1 1 d .
N5 N 0.2765(3) -0.0032(3) 0.0554(2) 0.0446(8) Uani 1 1 d .
N6 N 0.7445(3) 0.0167(2) 0.4112(2) 0.0409(8) Uani 1 1 d .
C1 C 0.0621(3) 0.2472(3) 0.4941(3) 0.0464(10) Uani 1 1 d .
C2 C -0.2005(3) 0.2604(3) 0.1309(3) 0.0323(8) Uani 1 1 d .
C3 C 0.3327(3) 0.2747(3) 0.3366(3) 0.0337(8) Uani 1 1 d .
C4 C 0.0397(3) 0.0112(3) 0.2624(3) 0.0353(8) Uani 1 1 d .
C5 C 0.2960(4) -0.0802(3) 0.1197(3) 0.0516(11) Uani 1 1 d .
H5 H 0.2467 -0.1370 0.1153 0.062 Uiso 1 1 calc R
C6 C 0.3857(4) -0.0785(3) 0.1916(3) 0.0452(10) Uani 1 1 d .
H6 H 0.3977 -0.1334 0.2370 0.054 Uiso 1 1 calc R
C7 C 0.4585(3) 0.0031(3) 0.1978(3) 0.0375(8) Uani 1 1 d .
C8 C 0.4348(4) 0.0831(3) 0.1307(3) 0.0490(10) Uani 1 1 d .
H8 H 0.4823 0.1410 0.1334 0.059 Uiso 1 1 calc R
C9 C 0.3435(4) 0.0777(3) 0.0616(3) 0.0506(11) Uani 1 1 d .
H9 H 0.3275 0.1326 0.0170 0.061 Uiso 1 1 calc R
C10 C 0.1769(4) -0.0044(4) -0.0186(4) 0.0588(12) Uani 1 1 d .
H10F H 0.1843 -0.0603 -0.0659 0.088 Uiso 0.50 1 calc PR
H10E H 0.1734 0.0592 -0.0561 0.088 Uiso 0.50 1 calc PR
H10D H 0.1069 -0.0127 0.0170 0.088 Uiso 0.50 1 calc PR
H10C H 0.1254 0.0511 -0.0041 0.088 Uiso 0.50 1 calc PR
H10B H 0.1363 -0.0684 -0.0138 0.088 Uiso 0.50 1 calc PR
H10A H 0.2028 0.0035 -0.0870 0.088 Uiso 0.50 1 calc PR
C11 C 0.5583(3) 0.0067(3) 0.2728(3) 0.0369(8) Uani 1 1 d .
C12 C 0.6514(3) 0.0690(3) 0.2571(3) 0.0432(9) Uani 1 1 d .
H12 H 0.6511 0.1090 0.1977 0.052 Uiso 1 1 calc R
C13 C 0.7428(3) 0.0729(3) 0.3265(3) 0.0438(9) Uani 1 1 d .
H13 H 0.8057 0.1155 0.3149 0.053 Uiso 1 1 calc R
C14 C 0.6569(4) -0.0440(3) 0.4281(3) 0.0456(10) Uani 1 1 d .
H14 H 0.6598 -0.0837 0.4879 0.055 Uiso 1 1 calc R
C15 C 0.5636(3) -0.0501(3) 0.3616(3) 0.0435(10) Uani 1 1 d .
H15 H 0.5019 -0.0931 0.3757 0.052 Uiso 1 1 calc R
C16 C 0.8438(4) 0.0235(3) 0.4851(3) 0.0496(10) Uani 1 1 d .
H16F H 0.9130 0.0034 0.4527 0.074 Uiso 0.50 1 calc PR
H16E H 0.8323 -0.0213 0.5423 0.074 Uiso 0.50 1 calc PR
H16D H 0.8521 0.0929 0.5094 0.074 Uiso 0.50 1 calc PR
H16C H 0.8186 0.0466 0.5503 0.074 Uiso 0.50 1 calc PR
H16B H 0.8993 0.0713 0.4606 0.074 Uiso 0.50 1 calc PR
H16A H 0.8795 -0.0429 0.4935 0.074 Uiso 0.50 1 calc PR
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'
S S 0.1246 0.1234 '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
N3 Cd1 N2 178.17(11) . .
N3 Cd1 N4 90.76(13) . 2
N2 Cd1 N4 88.39(12) . 2
N3 Cd1 N1 88.24(11) . 4_565
N2 Cd1 N1 93.44(10) . 4_565
N4 Cd1 N1 94.81(13) 2 4_565
N3 Cd1 S1 97.79(9) . .
N2 Cd1 S1 80.58(8) . .
N4 Cd1 S1 88.37(11) 2 .
N1 Cd1 S1 173.16(7) 4_565 .
N3 Cd1 S4 80.98(9) . .
N2 Cd1 S4 99.87(8) . .
N4 Cd1 S4 171.74(10) 2 .
N1 Cd1 S4 84.96(7) 4_565 .
S1 Cd1 S4 92.76(4) . .
C1 S1 Cd1 107.68(16) . .
C4 S4 Cd1 110.64(13) . .
C1 N1 Cd1 109.0(3) . 4_566
C2 N2 Cd1 161.9(3) . .
C3 N3 Cd1 142.0(3) . .
C4 N4 Cd1 142.4(3) . 2_545
C9 N5 C5 120.2(3) . .
C9 N5 C10 119.2(4) . .
C5 N5 C10 120.5(4) . .
C14 N6 C13 120.4(3) . .
C14 N6 C16 120.5(3) . .
C13 N6 C16 119.1(4) . .
N1 C1 S1 175.1(4) . .
N2 C2 S2 178.3(4) . .
N3 C3 S3 178.2(3) . .
N4 C4 S4 175.7(4) . .
N5 C5 C6 121.2(4) . .
C5 C6 C7 119.8(4) . .
C6 C7 C8 117.6(4) . .
C6 C7 C11 121.5(3) . .
C8 C7 C11 120.9(3) . .
C9 C8 C7 120.0(4) . .
N5 C9 C8 121.1(4) . .
C15 C11 C12 117.0(3) . .
C15 C11 C7 122.4(3) . .
C12 C11 C7 120.6(3) . .
C13 C12 C11 120.6(4) . .
N6 C13 C12 120.4(4) . .
N6 C14 C15 121.4(4) . .
C14 C15 C11 120.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.272(3) .
Cd1 N2 2.302(3) .
Cd1 N4 2.328(4) 2
Cd1 N1 2.532(3) 4_565
Cd1 S1 2.6297(13) .
Cd1 S4 2.7202(11) .
S1 C1 1.549(5) .
S2 C2 1.651(4) .
S3 C3 1.635(4) .
S4 C4 1.648(4) .
N1 C1 1.369(5) .
N1 Cd1 2.532(3) 4_566
N2 C2 1.150(5) .
N3 C3 1.151(5) .
N4 C4 1.139(5) .
N4 Cd1 2.328(4) 2_545
N5 C9 1.331(6) .
N5 C5 1.341(5) .
N5 C10 1.475(5) .
N6 C14 1.337(5) .
N6 C13 1.346(5) .
N6 C16 1.474(5) .
C5 C6 1.372(6) .
C6 C7 1.380(6) .
C7 C8 1.402(5) .
C7 C11 1.485(5) .
C8 C9 1.363(6) .
C11 C15 1.396(5) .
C11 C12 1.397(6) .
C12 C13 1.367(6) .
C14 C15 1.360(6) .
