#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:22:48 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179575 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/40/4504023.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_4504023
loop_
_publ_author_name
'Jin, Shouwen'
'Chen, Wanzhi'
'Qiu, Huayu'
_publ_section_title
;
 Syntheses and Structural Characterization of a One-Dimensional Chain,
 Two-Dimensional Noninterpenetrated Grid, and Three-Dimensional
 Polycatenane Coordination Polymers Assembled from Flexible Bidentate
 Imidazolyl Ligands
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2071
_journal_paper_doi               10.1021/cg060666q
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C17 H21 Cd N8 S2'
_chemical_formula_weight         513.94
_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                105.630(13)
_cell_angle_beta                 103.226(12)
_cell_angle_gamma                91.186(13)
_cell_formula_units_Z            2
_cell_length_a                   8.681(8)
_cell_length_b                   8.861(9)
_cell_length_c                   14.809(14)
_cell_measurement_temperature    298(2)
_cell_volume                     1063.8(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_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  0.0843
_diffrn_reflns_av_sigmaI/netI    0.1142
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4745
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.8165
_exptl_absorpt_correction_T_min  0.6047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.591
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3250
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0960
_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)+(0.1664P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2351
_refine_ls_wR_factor_ref         0.2573
_reflns_number_gt                2297
_reflns_number_total             3250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060666qsi20061001_064709.cif
_cod_data_source_block           060405b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504023
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
Cd1 Cd 0.92464(10) 0.06352(10) 0.69467(7) 0.0330(4) Uani 1 1 d .
N1 N 0.8222(13) 0.2816(12) 0.6547(9) 0.046(3) Uani 1 1 d .
N2 N 0.7084(11) 0.5050(11) 0.6784(8) 0.039(2) Uani 1 1 d .
N3 N 1.0239(13) -0.1523(11) 0.7425(9) 0.044(3) Uani 1 1 d .
N4 N 1.1270(12) -0.3772(11) 0.7366(8) 0.035(2) Uani 1 1 d .
N5 N 0.7084(11) 0.0648(12) 0.7638(8) 0.038(2) Uani 1 1 d .
N6 N 0.5711(11) 0.1412(12) 0.8763(8) 0.041(3) Uani 1 1 d .
N7 N 0.8796(13) -0.0653(14) 0.3902(8) 0.045(3) Uani 1 1 d .
N8 N 1.0723(13) 0.2231(13) 0.8405(8) 0.053(3) Uani 1 1 d U
S1 S 0.7298(5) -0.1407(4) 0.5222(3) 0.0511(9) Uani 1 1 d .
S2 S 1.2201(6) 0.4421(6) 1.0183(4) 0.0845(16) Uani 1 1 d .
C1 C 0.7767(17) 0.3962(14) 0.7202(10) 0.045(3) Uani 1 1 d U
H1 H 0.7898 0.4006 0.7850 0.054 Uiso 1 1 calc R
C2 C 0.7122(19) 0.4600(16) 0.5873(12) 0.057(3) Uani 1 1 d U
H2 H 0.6729 0.5103 0.5403 0.068 Uiso 1 1 calc R
C3 C 0.7844(18) 0.3264(16) 0.5760(12) 0.052(3) Uani 1 1 d U
H3 H 0.8056 0.2710 0.5178 0.063 Uiso 1 1 calc R
C4 C 1.0795(15) -0.2677(15) 0.6906(12) 0.048(3) Uani 1 1 d U
H4 H 1.0865 -0.2753 0.6278 0.058 Uiso 1 1 calc R
C5 C 1.0999(17) -0.3276(16) 0.8214(11) 0.050(3) Uani 1 1 d U
H5 H 1.1228 -0.3783 0.8697 0.060 Uiso 1 1 calc R
C6 C 1.0310(16) -0.1862(15) 0.8284(11) 0.049(3) Uani 1 1 d U
H6 H 0.9965 -0.1264 0.8808 0.059 Uiso 1 1 calc R
C7 C 0.6375(17) 0.6443(15) 0.7275(11) 0.050(3) Uani 1 1 d U
H7A H 0.6757 0.7358 0.7122 0.060 Uiso 1 1 calc R
H7B H 0.6734 0.6618 0.7968 0.060 Uiso 1 1 calc R
C8 C 0.4606(18) 0.6295(15) 0.7002(11) 0.051(3) Uani 1 1 d U
H8A H 0.4245 0.6065 0.6305 0.061 Uiso 1 1 calc R
H8B H 0.4233 0.7295 0.7286 0.061 Uiso 1 1 calc R
C9 C 1.3881(17) -0.4958(15) 0.7319(14) 0.057(3) Uani 1 1 d U
H9A H 1.4187 -0.4690 0.8019 0.068 Uiso 1 1 calc R
H9B H 1.4311 -0.5944 0.7070 0.068 Uiso 1 1 calc R
C10 C 1.2077(16) -0.5193(15) 0.6988(12) 0.051(3) Uani 1 1 d U
H10A H 1.1771 -0.5493 0.6287 0.062 Uiso 1 1 calc R
H10B H 1.1707 -0.6054 0.7195 0.062 Uiso 1 1 calc R
C11 C 0.7183(16) 0.1177(15) 0.8591(10) 0.043(3) Uani 1 1 d U
H11 H 0.8126 0.1360 0.9069 0.052 Uiso 1 1 calc R
C12 C 0.4628(14) 0.1003(15) 0.7850(9) 0.040(3) Uani 1 1 d U
H12 H 0.3533 0.1048 0.7730 0.048 Uiso 1 1 calc R
C13 C 0.5495(15) 0.0523(15) 0.7169(10) 0.043(3) Uani 1 1 d U
H13 H 0.5080 0.0173 0.6504 0.052 Uiso 1 1 calc R
C14 C 0.5365(18) 0.1956(15) 0.9700(10) 0.049(3) Uani 1 1 d DU
H14A H 0.4680 0.2808 0.9700 0.059 Uiso 1 1 calc R
H14B H 0.6346 0.2366 1.0185 0.059 Uiso 1 1 calc R
C15 C 0.4565(18) 0.0664(15) 0.9962(10) 0.052(3) Uani 1 1 d DU
H15A H 0.4304 0.1118 1.0576 0.062 Uiso 1 1 calc R
H15B H 0.3571 0.0291 0.9481 0.062 Uiso 1 1 calc R
C16 C 0.8177(14) -0.0977(13) 0.4436(10) 0.036(3) Uani 1 1 d U
C17 C 1.1310(15) 0.3118(14) 0.9169(8) 0.034(2) Uani 1 1 d U
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'
Cd Cd -0.8075 1.2024 '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'
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
N8 Cd1 N1 90.0(4) . .
N8 Cd1 N3 88.2(4) . .
N1 Cd1 N3 177.0(4) . .
N8 Cd1 N5 88.9(4) . .
N1 Cd1 N5 83.8(3) . .
N3 Cd1 N5 93.8(4) . .
N8 Cd1 N7 96.0(5) . 2_756
N1 Cd1 N7 91.9(4) . 2_756
N3 Cd1 N7 90.7(4) . 2_756
N5 Cd1 N7 173.4(4) . 2_756
N8 Cd1 S1 176.1(4) . .
N1 Cd1 S1 91.4(3) . .
N3 Cd1 S1 90.3(3) . .
N5 Cd1 S1 87.6(3) . .
N7 Cd1 S1 87.6(3) 2_756 .
C3 N1 C1 103.4(11) . .
C3 N1 Cd1 135.7(10) . .
C1 N1 Cd1 120.7(9) . .
C2 N2 C1 107.4(11) . .
C2 N2 C7 127.2(11) . .
C1 N2 C7 125.3(12) . .
C4 N3 C6 105.8(11) . .
C4 N3 Cd1 125.7(10) . .
C6 N3 Cd1 128.5(9) . .
C5 N4 C4 106.3(11) . .
C5 N4 C10 127.4(11) . .
C4 N4 C10 126.0(11) . .
C11 N5 C13 107.2(11) . .
C11 N5 Cd1 124.1(8) . .
C13 N5 Cd1 126.8(9) . .
C11 N6 C12 106.1(10) . .
C11 N6 C14 126.1(12) . .
C12 N6 C14 127.7(10) . .
C16 N7 Cd1 157.3(10) . 2_756
C17 N8 Cd1 172.0(11) . .
C16 S1 Cd1 98.9(4) . .
N1 C1 N2 110.2(12) . .
N1 C1 H1 124.9 . .
N2 C1 H1 124.9 . .
N2 C2 C3 105.6(13) . .
N2 C2 H2 127.2 . .
C3 C2 H2 127.2 . .
N1 C3 C2 113.3(15) . .
N1 C3 H3 123.4 . .
C2 C3 H3 123.4 . .
N3 C4 N4 112.9(14) . .
N3 C4 H4 123.6 . .
N4 C4 H4 123.6 . .
N4 C5 C6 108.7(13) . .
N4 C5 H5 125.7 . .
C6 C5 H5 125.7 . .
N3 C6 C5 106.3(14) . .
N3 C6 H6 126.8 . .
C5 C6 H6 126.8 . .
N2 C7 C8 113.7(11) . .
N2 C7 H7A 108.8 . .
C8 C7 H7A 108.8 . .
N2 C7 H7B 108.8 . .
C8 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
C7 C8 C9 113.5(12) . 1_465
C7 C8 H8A 108.9 . .
C9 C8 H8A 108.9 1_465 .
C7 C8 H8B 108.9 . .
C9 C8 H8B 108.9 1_465 .
H8A C8 H8B 107.7 . .
C8 C9 C10 114.0(13) 1_645 .
C8 C9 H9A 108.8 1_645 .
C10 C9 H9A 108.8 . .
C8 C9 H9B 108.8 1_645 .
C10 C9 H9B 108.8 . .
H9A C9 H9B 107.6 . .
N4 C10 C9 113.9(11) . .
N4 C10 H10A 108.8 . .
C9 C10 H10A 108.8 . .
N4 C10 H10B 108.8 . .
C9 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
N5 C11 N6 110.9(12) . .
N5 C11 H11 124.6 . .
N6 C11 H11 124.6 . .
C13 C12 N6 107.1(10) . .
C13 C12 H12 126.4 . .
N6 C12 H12 126.4 . .
C12 C13 N5 108.7(12) . .
C12 C13 H13 125.7 . .
N5 C13 H13 125.7 . .
N6 C14 C15 112.2(11) . .
N6 C14 H14A 109.2 . .
C15 C14 H14A 109.2 . .
N6 C14 H14B 109.2 . .
C15 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
C15 C15 C14 117.0(15) 2_657 .
C15 C15 H15A 108.1 2_657 .
C14 C15 H15A 108.1 . .
C15 C15 H15B 108.1 2_657 .
C14 C15 H15B 108.1 . .
H15A C15 H15B 107.3 . .
N7 C16 S1 178.8(12) . .
N8 C17 S2 175.4(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N8 2.306(11) .
Cd1 N1 2.307(10) .
Cd1 N3 2.328(9) .
Cd1 N5 2.333(10) .
Cd1 N7 2.336(11) 2_756
Cd1 S1 2.840(4) .
N1 C3 1.306(19) .
N1 C1 1.337(17) .
N2 C2 1.307(19) .
N2 C1 1.358(16) .
N2 C7 1.478(16) .
N3 C4 1.279(17) .
N3 C6 1.372(19) .
N4 C5 1.291(18) .
N4 C4 1.348(17) .
N4 C10 1.492(15) .
N5 C11 1.343(17) .
N5 C13 1.383(16) .
N6 C11 1.369(16) .
N6 C12 1.408(17) .
N6 C14 1.443(16) .
N7 C16 1.143(17) .
N7 Cd1 2.336(11) 2_756
N8 C17 1.183(16) .
S1 C16 1.648(14) .
S2 C17 1.639(13) .
C1 H1 0.9300 .
C2 C3 1.34(2) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C6 1.389(19) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.49(2) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.50(2) 1_465
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C8 1.50(2) 1_645
C9 C10 1.522(19) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11 0.9300 .
C12 C13 1.376(18) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.508(14) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C15 1.43(3) 2_657
C15 H15A 0.9700 .
C15 H15B 0.9700 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N8 Cd1 N1 C3 142.3(14) . .
N3 Cd1 N1 C3 -165(7) . .
N5 Cd1 N1 C3 -128.8(14) . .
N7 Cd1 N1 C3 46.3(14) 2_756 .
S1 Cd1 N1 C3 -41.4(14) . .
N8 Cd1 N1 C1 -42.5(11) . .
N3 Cd1 N1 C1 10(8) . .
N5 Cd1 N1 C1 46.4(11) . .
N7 Cd1 N1 C1 -138.5(11) 2_756 .
S1 Cd1 N1 C1 133.9(10) . .
N8 Cd1 N3 C4 -133.6(12) . .
N1 Cd1 N3 C4 174(7) . .
N5 Cd1 N3 C4 137.6(12) . .
N7 Cd1 N3 C4 -37.6(12) 2_756 .
S1 Cd1 N3 C4 50.0(11) . .
N8 Cd1 N3 C6 48.7(11) . .
N1 Cd1 N3 C6 -4(8) . .
N5 Cd1 N3 C6 -40.0(11) . .
N7 Cd1 N3 C6 144.7(11) 2_756 .
S1 Cd1 N3 C6 -127.7(11) . .
N8 Cd1 N5 C11 -12.4(10) . .
N1 Cd1 N5 C11 -102.5(10) . .
N3 Cd1 N5 C11 75.8(10) . .
N7 Cd1 N5 C11 -151(3) 2_756 .
S1 Cd1 N5 C11 165.9(9) . .
N8 Cd1 N5 C13 149.7(10) . .
N1 Cd1 N5 C13 59.6(10) . .
N3 Cd1 N5 C13 -122.1(10) . .
N7 Cd1 N5 C13 11(4) 2_756 .
S1 Cd1 N5 C13 -32.0(10) . .
N1 Cd1 N8 C17 54(8) . .
N3 Cd1 N8 C17 -124(8) . .
N5 Cd1 N8 C17 -30(8) . .
N7 Cd1 N8 C17 146(8) 2_756 .
S1 Cd1 N8 C17 -56(10) . .
N8 Cd1 S1 C16 180(100) . .
N1 Cd1 S1 C16 70.2(5) . .
N3 Cd1 S1 C16 -112.3(5) . .
N5 Cd1 S1 C16 153.9(5) . .
N7 Cd1 S1 C16 -21.6(5) 2_756 .
C3 N1 C1 N2 1.7(15) . .
Cd1 N1 C1 N2 -174.9(8) . .
C2 N2 C1 N1 -0.5(16) . .
C7 N2 C1 N1 177.1(12) . .
C1 N2 C2 C3 -0.9(17) . .
C7 N2 C2 C3 -178.4(13) . .
C1 N1 C3 C2 -2.3(18) . .
Cd1 N1 C3 C2 173.5(10) . .
N2 C2 C3 N1 2.1(19) . .
C6 N3 C4 N4 -1.2(16) . .
Cd1 N3 C4 N4 -179.3(8) . .
C5 N4 C4 N3 -0.1(16) . .
C10 N4 C4 N3 -175.2(12) . .
C4 N4 C5 C6 1.3(15) . .
C10 N4 C5 C6 176.3(12) . .
C4 N3 C6 C5 1.9(15) . .
Cd1 N3 C6 C5 179.9(9) . .
N4 C5 C6 N3 -2.0(16) . .
C2 N2 C7 C8 71.6(19) . .
C1 N2 C7 C8 -105.5(16) . .
N2 C7 C8 C9 65.8(18) . 1_465
C5 N4 C10 C9 -79.6(18) . .
C4 N4 C10 C9 94.5(18) . .
C8 C9 C10 N4 -61.2(19) 1_645 .
C13 N5 C11 N6 -0.3(14) . .
Cd1 N5 C11 N6 164.7(8) . .
C12 N6 C11 N5 -0.2(14) . .
C14 N6 C11 N5 179.2(11) . .
C11 N6 C12 C13 0.7(14) . .
C14 N6 C12 C13 -178.8(12) . .
N6 C12 C13 N5 -0.9(14) . .
C11 N5 C13 C12 0.7(14) . .
Cd1 N5 C13 C12 -163.8(8) . .
C11 N6 C14 C15 -107.9(15) . .
C12 N6 C14 C15 71.4(17) . .
N6 C14 C15 C15 61(2) . 2_657
Cd1 N7 C16 S1 104(58) 2_756 .
Cd1 S1 C16 N7 -27(58) . .
Cd1 N8 C17 S2 -116(14) . .
