#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:22:48 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179575 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/40/4504025.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_4504025
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            'C34 H42 Cd N8 O6 S2'
_chemical_formula_weight         835.28
_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                99.71(5)
_cell_angle_beta                 97.52(4)
_cell_angle_gamma                104.18(5)
_cell_formula_units_Z            1
_cell_length_a                   8.252(18)
_cell_length_b                   9.674(19)
_cell_length_c                   11.76(2)
_cell_measurement_reflns_used    1864
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.329
_cell_measurement_theta_min      2.544
_cell_volume                     882(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0712
_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       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4468
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.9177
_exptl_absorpt_correction_T_min  0.8200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.742
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0583
_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)+(0.1009P)²+1.1324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1702
_reflns_number_gt                2475
_reflns_number_total             3020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060666qsi20061001_064709.cif
_cod_data_source_block           060802g
_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_cell_volume        883(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504025
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 0.5000 0.5000 0.5000 0.0292(3) Uani 1 2 d S
N1 N 0.3143(6) 0.4826(6) 0.6349(4) 0.0318(12) Uani 1 1 d .
N2 N 0.1892(7) 0.4990(6) 0.7869(5) 0.0388(13) Uani 1 1 d .
N3 N 0.3964(6) 0.6803(5) 0.4430(4) 0.0313(11) Uani 1 1 d .
N4 N 0.3045(7) 0.8751(6) 0.4535(5) 0.0363(13) Uani 1 1 d .
O1 O 0.2686(5) 0.3168(5) 0.3690(4) 0.0457(12) Uani 1 1 d .
O2 O 0.2695(6) 0.3448(6) 0.1722(5) 0.0518(13) Uani 1 1 d .
O3 O 0.3777(6) 0.1574(6) 0.2379(5) 0.0532(13) Uani 1 1 d .
S1 S 0.25966(19) 0.24446(17) 0.24870(13) 0.0332(4) Uani 1 1 d .
C1 C 0.3346(8) 0.5148(8) 0.7489(6) 0.0390(16) Uani 1 1 d .
H1 H 0.4401 0.5456 0.7981 0.047 Uiso 1 1 calc R
C2 C 0.0625(9) 0.4529(9) 0.6891(6) 0.0497(19) Uani 1 1 d .
H2 H -0.0541 0.4319 0.6872 0.060 Uiso 1 1 calc R
C3 C 0.1430(8) 0.4446(7) 0.5973(6) 0.0379(15) Uani 1 1 d .
H3 H 0.0895 0.4169 0.5191 0.045 Uiso 1 1 calc R
C4 C 0.3424(8) 0.7755(7) 0.5106(6) 0.0359(15) Uani 1 1 d .
H4 H 0.3320 0.7738 0.5882 0.043 Uiso 1 1 calc R
C5 C 0.3356(9) 0.8430(8) 0.3447(6) 0.0439(17) Uani 1 1 d .
H5 H 0.3205 0.8936 0.2853 0.053 Uiso 1 1 calc R
C6 C 0.3926(9) 0.7238(8) 0.3374(6) 0.0395(16) Uani 1 1 d .
H6 H 0.4246 0.6779 0.2714 0.047 Uiso 1 1 calc R
C7 C 0.1736(10) 0.5391(10) 0.9103(7) 0.059(2) Uani 1 1 d .
H7A H 0.2015 0.6445 0.9330 0.071 Uiso 1 1 calc R
H7B H 0.2562 0.5071 0.9584 0.071 Uiso 1 1 calc R
C8 C 0.0030(9) 0.4765(8) 0.9355(6) 0.0436(17) Uani 1 1 d .
H8A H -0.0254 0.3710 0.9144 0.052 Uiso 1 1 calc R
H8B H -0.0806 0.5083 0.8883 0.052 Uiso 1 1 calc R
C9 C 0.0376(8) 0.9406(7) 0.4756(6) 0.0393(15) Uani 1 1 d .
H9A H -0.0033 0.9099 0.3917 0.047 Uiso 1 1 calc R
H9B H 0.0007 0.8572 0.5109 0.047 Uiso 1 1 calc R
C10 C 0.2304(9) 0.9918(7) 0.4993(7) 0.0435(17) Uani 1 1 d .
H10A H 0.2672 1.0741 0.4629 0.052 Uiso 1 1 calc R
H10B H 0.2711 1.0242 0.5832 0.052 Uiso 1 1 calc R
C11 C 0.0543(8) 0.1224(7) 0.2065(5) 0.0323(14) Uani 1 1 d .
C12 C -0.0861(9) 0.1676(8) 0.2300(6) 0.0467(17) Uani 1 1 d .
H12 H -0.0715 0.2600 0.2751 0.056 Uiso 1 1 calc R
C13 C -0.2482(10) 0.0773(10) 0.1873(6) 0.056(2) Uani 1 1 d .
H13 H -0.3416 0.1100 0.2027 0.067 Uiso 1 1 calc R
C14 C -0.2728(9) -0.0619(9) 0.1216(6) 0.0488(19) Uani 1 1 d .
C15 C -0.1314(10) -0.1054(8) 0.1000(7) 0.053(2) Uani 1 1 d .
H15 H -0.1451 -0.1980 0.0554 0.063 Uiso 1 1 calc R
C16 C 0.0305(9) -0.0154(8) 0.1426(6) 0.0460(17) Uani 1 1 d .
H16 H 0.1240 -0.0485 0.1279 0.055 Uiso 1 1 calc R
C17 C -0.4476(11) -0.1612(11) 0.0711(8) 0.073(3) Uani 1 1 d .
H17A H -0.5312 -0.1140 0.0945 0.109 Uiso 1 1 calc R
H17B H -0.4612 -0.2500 0.0995 0.109 Uiso 1 1 calc R
H17C H -0.4620 -0.1830 -0.0129 0.109 Uiso 1 1 calc R
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'
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
N3 Cd1 N3 180.0(2) . 2_666
N3 Cd1 N1 88.6(2) . .
N3 Cd1 N1 91.4(2) 2_666 .
N3 Cd1 N1 91.4(2) . 2_666
N3 Cd1 N1 88.6(2) 2_666 2_666
N1 Cd1 N1 180.000(1) . 2_666
N3 Cd1 O1 90.7(2) . .
N3 Cd1 O1 89.3(2) 2_666 .
N1 Cd1 O1 84.4(2) . .
N1 Cd1 O1 95.6(2) 2_666 .
N3 Cd1 O1 89.3(2) . 2_666
N3 Cd1 O1 90.7(2) 2_666 2_666
N1 Cd1 O1 95.6(2) . 2_666
N1 Cd1 O1 84.4(2) 2_666 2_666
O1 Cd1 O1 180.0(2) . 2_666
C1 N1 C3 104.9(5) . .
C1 N1 Cd1 134.3(4) . .
C3 N1 Cd1 120.5(4) . .
C1 N2 C2 106.7(6) . .
C1 N2 C7 124.5(6) . .
C2 N2 C7 128.5(6) . .
C4 N3 C6 104.9(6) . .
C4 N3 Cd1 125.9(4) . .
C6 N3 Cd1 128.8(4) . .
C4 N4 C5 107.5(5) . .
C4 N4 C10 126.1(6) . .
C5 N4 C10 126.3(6) . .
S1 O1 Cd1 129.5(3) . .
O2 S1 O3 113.9(3) . .
O2 S1 O1 111.2(3) . .
O3 S1 O1 112.8(3) . .
O2 S1 C11 106.2(3) . .
O3 S1 C11 106.5(3) . .
O1 S1 C11 105.5(3) . .
N1 C1 N2 112.6(6) . .
N1 C1 H1 123.7 . .
N2 C1 H1 123.7 . .
C3 C2 N2 105.4(6) . .
C3 C2 H2 127.3 . .
N2 C2 H2 127.3 . .
C2 C3 N1 110.3(6) . .
C2 C3 H3 124.9 . .
N1 C3 H3 124.9 . .
N3 C4 N4 111.3(6) . .
N3 C4 H4 124.4 . .
N4 C4 H4 124.4 . .
N4 C5 C6 107.0(6) . .
N4 C5 H5 126.5 . .
C6 C5 H5 126.5 . .
C5 C6 N3 109.3(6) . .
C5 C6 H6 125.3 . .
N3 C6 H6 125.3 . .
N2 C7 C8 114.2(6) . .
N2 C7 H7A 108.7 . .
C8 C7 H7A 108.7 . .
N2 C7 H7B 108.7 . .
C8 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
C7 C8 C8 111.0(8) . 2_567
C7 C8 H8A 109.4 . .
C8 C8 H8A 109.4 2_567 .
C7 C8 H8B 109.4 . .
C8 C8 H8B 109.4 2_567 .
H8A C8 H8B 108.0 . .
C9 C9 C10 111.3(7) 2_576 .
C9 C9 H9A 109.4 2_576 .
C10 C9 H9A 109.4 . .
C9 C9 H9B 109.4 2_576 .
C10 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
N4 C10 C9 111.5(6) . .
N4 C10 H10A 109.3 . .
C9 C10 H10A 109.3 . .
N4 C10 H10B 109.3 . .
C9 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
C16 C11 C12 118.8(6) . .
C16 C11 S1 120.6(5) . .
C12 C11 S1 120.4(5) . .
C11 C12 C13 120.7(7) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C12 C13 C14 120.6(7) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C15 C14 C13 117.8(7) . .
C15 C14 C17 120.3(8) . .
C13 C14 C17 121.8(8) . .
C14 C15 C16 121.7(7) . .
C14 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C11 C16 C15 120.3(7) . .
C11 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.279(6) .
Cd1 N3 2.280(6) 2_666
Cd1 N1 2.344(6) .
Cd1 N1 2.344(6) 2_666
Cd1 O1 2.411(5) .
Cd1 O1 2.411(5) 2_666
N1 C1 1.303(8) .
N1 C3 1.363(9) .
N2 C1 1.318(9) .
N2 C2 1.378(9) .
N2 C7 1.468(9) .
N3 C4 1.314(8) .
N3 C6 1.375(8) .
N4 C4 1.337(8) .
N4 C5 1.339(9) .
N4 C10 1.469(8) .
O1 S1 1.452(5) .
O2 S1 1.426(6) .
O3 S1 1.440(5) .
S1 C11 1.765(7) .
C1 H1 0.9300 .
C2 C3 1.341(9) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C6 1.342(10) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.479(11) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C8 1.519(13) 2_567
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C9 1.501(12) 2_576
C9 C10 1.519(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C16 1.369(10) .
C11 C12 1.379(10) .
C12 C13 1.381(11) .
C12 H12 0.9300 .
C13 C14 1.388(11) .
C13 H13 0.9300 .
C14 C15 1.373(11) .
C14 C17 1.503(11) .
C15 C16 1.379(11) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
