#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:14:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179563 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/32/4503252.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_4503252
loop_
_publ_author_name
'Chu, Zhao-Lian'
'Zhu, Hai-Bin'
'Hu, Da-Hua'
'Huang, Wei'
'Gou, Shao-Hua'
_publ_section_title
;
 1D Looped Chain, 1D Tube-like Chain, and 3D Inorganic--Organic Hybrid
 Coordination Polymers Assembled from
 1,6-Di(triazole-1-yl-methyl)-4-R-phenol and Cadmium(II) Thiocyanate
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1599
_journal_paper_doi               10.1021/cg700892z
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C34 H40 Cd N14 O2 S2'
_chemical_formula_sum            'C34 H40 Cd N14 O2 S2'
_chemical_formula_weight         853.32
_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                109.344(6)
_cell_angle_beta                 96.262(6)
_cell_angle_gamma                91.636(6)
_cell_formula_units_Z            1
_cell_length_a                   9.343(3)
_cell_length_b                   9.544(4)
_cell_length_c                   11.305(4)
_cell_measurement_reflns_used    978
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      2.43
_cell_volume                     943.2(6)
_computing_cell_refinement       'SMART (Bruker 2000) '
_computing_data_collection       'SMART (Bruker 2000) '
_computing_data_reduction        'SAINT (Bruker 2000) '
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker 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  0.0918
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4648
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.8658
_exptl_absorpt_correction_T_min  0.8658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.477
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0459
_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)+(0.0683P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                3083
_reflns_number_total             3252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700892z-file002.cif
_cod_data_source_block           1
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_database_code               4503252
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 0.03559(16) Uani 1 2 d S
S1 S 0.04301(12) 0.26193(15) 0.49621(11) 0.0646(3) Uani 1 1 d .
O1 O 0.6966(3) 0.0327(3) -0.0956(2) 0.0455(6) Uani 1 1 d .
H1A H 0.6606 0.0580 -0.0304 0.055 Uiso 1 1 d R
N1 N 0.6018(3) 0.3447(3) 0.3255(3) 0.0370(6) Uani 1 1 d .
N2 N 0.6136(3) 0.1571(4) 0.1468(3) 0.0474(7) Uani 1 1 d .
N3 N 0.7469(3) 0.2113(3) 0.2044(2) 0.0338(6) Uani 1 1 d .
N4 N 0.6682(3) 0.1563(3) -0.3451(3) 0.0367(6) Uani 1 1 d .
N5 N 0.4481(3) 0.6819(3) 0.4068(3) 0.0415(7) Uani 1 1 d .
N6 N 0.4735(4) 0.8828(4) 0.3494(4) 0.0570(9) Uani 1 1 d .
N7 N 0.2692(4) 0.3833(4) 0.4134(4) 0.0587(9) Uani 1 1 d .
C1 C 0.7379(4) 0.3225(4) 0.3101(3) 0.0369(7) Uani 1 1 d .
H1 H 0.8165 0.3772 0.3655 0.044 Uiso 1 1 calc R
C2 C 0.5305(4) 0.2400(4) 0.2230(4) 0.0456(8) Uani 1 1 d .
H2 H 0.4303 0.2279 0.2077 0.055 Uiso 1 1 calc R
C3 C 0.8748(3) 0.1411(4) 0.1515(3) 0.0352(7) Uani 1 1 d .
H3A H 0.8597 0.0342 0.1305 0.042 Uiso 1 1 calc R
H3B H 0.9576 0.1749 0.2159 0.042 Uiso 1 1 calc R
C4 C 0.9091(3) 0.1731(3) 0.0356(3) 0.0308(7) Uani 1 1 d .
C5 C 0.8227(3) 0.1157(3) -0.0800(3) 0.0321(7) Uani 1 1 d .
C6 C 0.8677(3) 0.1349(3) -0.1870(3) 0.0335(7) Uani 1 1 d .
C7 C 0.9978(4) 0.2154(4) -0.1763(3) 0.0364(7) Uani 1 1 d .
H7 H 1.0277 0.2274 -0.2484 0.044 Uiso 1 1 calc R
C8 C 1.0845(3) 0.2785(3) -0.0613(3) 0.0343(7) Uani 1 1 d .
C9 C 1.0379(3) 0.2537(3) 0.0429(3) 0.0332(7) Uani 1 1 d .
H9 H 1.0951 0.2924 0.1206 0.040 Uiso 1 1 calc R
C10 C 0.7810(4) 0.0646(4) -0.3151(3) 0.0404(8) Uani 1 1 d .
H10A H 0.8462 0.0444 -0.3790 0.048 Uiso 1 1 calc R
H10B H 0.7361 -0.0300 -0.3191 0.048 Uiso 1 1 calc R
C11 C 1.2309(4) 0.3606(4) -0.0519(4) 0.0418(8) Uani 1 1 d .
C12 C 1.3443(4) 0.2442(4) -0.0817(4) 0.0501(9) Uani 1 1 d .
H12A H 1.4367 0.2928 -0.0783 0.075 Uiso 1 1 calc R
H12B H 1.3172 0.1730 -0.1646 0.075 Uiso 1 1 calc R
H12C H 1.3497 0.1940 -0.0206 0.075 Uiso 1 1 calc R
C13 C 1.2276(5) 0.4430(5) -0.1472(5) 0.0597(11) Uani 1 1 d .
H13A H 1.1527 0.5113 -0.1332 0.090 Uiso 1 1 calc R
H13B H 1.2092 0.3725 -0.2314 0.090 Uiso 1 1 calc R
H13C H 1.3190 0.4970 -0.1368 0.090 Uiso 1 1 calc R
C14 C 1.2743(5) 0.4738(5) 0.0796(4) 0.0605(11) Uani 1 1 d .
H14A H 1.2953 0.4225 0.1389 0.091 Uiso 1 1 calc R
H14B H 1.1965 0.5365 0.1038 0.091 Uiso 1 1 calc R
H14C H 1.3584 0.5335 0.0789 0.091 Uiso 1 1 calc R
C15 C 0.3204(4) 0.7266(4) 0.3809(4) 0.0429(8) Uani 1 1 d .
H15 H 0.2335 0.6813 0.3871 0.051 Uiso 1 1 calc R
C16 C 0.5374(4) 0.7813(5) 0.3863(4) 0.0560(10) Uani 1 1 d .
H16 H 0.6373 0.7784 0.3973 0.067 Uiso 1 1 calc R
C17 C 0.1759(4) 0.3340(4) 0.4495(4) 0.0469(9) 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'
Cd Cd -0.8075 1.2024 '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'
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
N5 Cd1 N5 180.000(1) . 2_666
N5 Cd1 N7 88.87(12) . .
N5 Cd1 N7 91.13(12) 2_666 .
N5 Cd1 N7 91.13(12) . 2_666
N5 Cd1 N7 88.87(12) 2_666 2_666
N7 Cd1 N7 180.0(2) . 2_666
N5 Cd1 N1 85.83(10) . 2_666
N5 Cd1 N1 94.17(10) 2_666 2_666
N7 Cd1 N1 88.94(12) . 2_666
N7 Cd1 N1 91.06(12) 2_666 2_666
N5 Cd1 N1 94.17(10) . .
N5 Cd1 N1 85.83(10) 2_666 .
N7 Cd1 N1 91.06(12) . .
N7 Cd1 N1 88.94(12) 2_666 .
N1 Cd1 N1 180.0 2_666 .
C5 O1 H1A 109.7 . .
C1 N1 C2 102.8(3) . .
C1 N1 Cd1 130.1(2) . .
C2 N1 Cd1 126.5(2) . .
C2 N2 N3 103.0(3) . .
C1 N3 N2 109.6(3) . .
C1 N3 C3 129.9(3) . .
N2 N3 C3 120.4(3) . .
C15 N4 N6 109.1(3) 2_665 2_665
C15 N4 C10 129.8(3) 2_665 .
N6 N4 C10 120.9(3) 2_665 .
C15 N5 C16 102.5(3) . .
C15 N5 Cd1 127.0(2) . .
C16 N5 Cd1 129.7(2) . .
C16 N6 N4 102.4(3) . 2_665
C17 N7 Cd1 136.0(3) . .
N1 C1 N3 110.2(3) . .
N1 C1 H1 124.9 . .
N3 C1 H1 124.9 . .
N2 C2 N1 114.4(3) . .
N2 C2 H2 122.8 . .
N1 C2 H2 122.8 . .
N3 C3 C4 114.5(2) . .
N3 C3 H3A 108.6 . .
C4 C3 H3A 108.6 . .
N3 C3 H3B 108.6 . .
C4 C3 H3B 108.6 . .
H3A C3 H3B 107.6 . .
C5 C4 C9 119.0(3) . .
C5 C4 C3 122.5(3) . .
C9 C4 C3 118.3(3) . .
O1 C5 C6 117.2(3) . .
O1 C5 C4 122.6(3) . .
C6 C5 C4 120.1(3) . .
C5 C6 C7 119.3(3) . .
C5 C6 C10 121.0(3) . .
C7 C6 C10 119.6(3) . .
C8 C7 C6 122.2(3) . .
C8 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
C9 C8 C7 116.9(3) . .
C9 C8 C11 121.3(3) . .
C7 C8 C11 121.6(3) . .
C8 C9 C4 122.5(3) . .
C8 C9 H9 118.7 . .
C4 C9 H9 118.7 . .
N4 C10 C6 114.1(3) . .
N4 C10 H10A 108.7 . .
C6 C10 H10A 108.7 . .
N4 C10 H10B 108.7 . .
C6 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
C14 C11 C13 108.1(3) . .
C14 C11 C8 111.5(3) . .
C13 C11 C8 111.1(3) . .
C14 C11 C12 109.4(4) . .
C13 C11 C12 108.7(3) . .
C8 C11 C12 108.0(3) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N5 C15 N4 111.1(3) . 2_665
N5 C15 H15 124.4 . .
N4 C15 H15 124.4 2_665 .
N6 C16 N5 114.9(3) . .
N6 C16 H16 122.6 . .
N5 C16 H16 122.6 . .
N7 C17 S1 178.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N5 2.347(3) .
Cd1 N5 2.347(3) 2_666
Cd1 N7 2.351(4) .
Cd1 N7 2.351(4) 2_666
Cd1 N1 2.355(3) 2_666
Cd1 N1 2.355(3) .
S1 C17 1.621(5) .
O1 C5 1.363(4) .
O1 H1A 0.8101 .
N1 C1 1.316(4) .
N1 C2 1.347(5) .
N2 C2 1.304(5) .
N2 N3 1.344(4) .
N3 C1 1.322(4) .
N3 C3 1.473(4) .
N4 C15 1.314(4) 2_665
N4 N6 1.357(4) 2_665
N4 C10 1.471(4) .
N5 C15 1.313(4) .
N5 C16 1.339(5) .
N6 C16 1.309(5) .
N6 N4 1.357(4) 2_665
N7 C17 1.153(5) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.504(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.389(5) .
C4 C9 1.390(4) .
C5 C6 1.388(4) .
C6 C7 1.391(5) .
C6 C10 1.507(5) .
C7 C8 1.390(5) .
C7 H7 0.9300 .
C8 C9 1.387(4) .
C8 C11 1.532(5) .
C9 H9 0.9300 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C14 1.523(6) .
C11 C13 1.528(5) .
C11 C12 1.538(5) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 N4 1.314(4) 2_665
C15 H15 0.9300 .
C16 H16 0.9300 .
