#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:14:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179563 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/32/4503254.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_4503254
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         'C15 H15 Cd Cl N8 O2 S2'
_chemical_formula_sum            'C15 H15 Cd Cl N8 O2 S2'
_chemical_formula_weight         551.35
_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                93.2440(10)
_cell_angle_beta                 94.1130(10)
_cell_angle_gamma                100.3510(10)
_cell_formula_units_Z            2
_cell_length_a                   5.9697(4)
_cell_length_b                   13.1004(8)
_cell_length_c                   13.2752(8)
_cell_measurement_reflns_used    3225
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      3.08
_cell_volume                     1016.11(11)
_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      291(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5619
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  0.7614
_exptl_absorpt_correction_T_min  0.7614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0247
_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)+(0.0194P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                3402
_reflns_number_total             3932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700892z-file004.cif
_cod_data_source_block           2
_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               4503254
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 0.02135(3) 0.681699(14) -0.207174(14) 0.01563(6) Uani 1 1 d .
C1 C 0.1396(4) 0.88893(19) 0.25959(19) 0.0174(6) Uani 1 1 d .
C2 C 0.0586(4) 0.80778(19) 0.3187(2) 0.0173(6) Uani 1 1 d .
C3 C 0.1917(4) 0.78688(19) 0.4035(2) 0.0184(6) Uani 1 1 d .
C4 C 0.4113(4) 0.84363(19) 0.4266(2) 0.0197(6) Uani 1 1 d .
H4A H 0.5020 0.8288 0.4818 0.024 Uiso 1 1 d R
C5 C 0.4919(4) 0.92256(19) 0.3663(2) 0.0190(6) Uani 1 1 d .
C6 C 0.3599(4) 0.94585(19) 0.2849(2) 0.0197(6) Uani 1 1 d .
H6A H 0.4077 0.9940 0.2431 0.024 Uiso 1 1 d R
C7 C -0.0026(5) 0.9199(2) 0.17200(19) 0.0215(6) Uani 1 1 d .
H7A H -0.1615 0.8889 0.1766 0.026 Uiso 1 1 d R
H7B H 0.0092 0.9948 0.1769 0.026 Uiso 1 1 d R
C8 C 0.2823(5) 0.8802(2) -0.0433(2) 0.0282(7) Uani 1 1 d .
H8 H 0.4055 0.8939 -0.0827 0.034 Uiso 1 1 d R
C9 C -0.0325(4) 0.81208(19) 0.0056(2) 0.0196(6) Uani 1 1 d .
H9 H -0.1742 0.7707 0.0106 0.024 Uiso 1 1 d R
C10 C 0.0956(5) 0.70132(18) 0.4682(2) 0.0205(6) Uani 1 1 d .
H10A H 0.1745 0.7136 0.5355 0.025 Uiso 1 1 d R
H10B H -0.0647 0.7022 0.4746 0.025 Uiso 1 1 d R
C11 C -0.0152(4) 0.53337(19) 0.3572(2) 0.0193(6) Uani 1 1 d .
H11A H -0.1583 0.5424 0.3305 0.023 Uiso 1 1 d R
C12 C 0.2834(4) 0.4741(2) 0.3909(2) 0.0211(6) Uani 1 1 d .
H12A H 0.3895 0.4302 0.3908 0.025 Uiso 1 1 d R
C13 C 0.3740(5) 0.6679(2) 0.1633(2) 0.0330(7) Uani 1 1 d .
H13A H 0.3720 0.6244 0.2191 0.050 Uiso 1 1 calc R
H13B H 0.2653 0.6341 0.1095 0.050 Uiso 1 1 calc R
H13C H 0.3346 0.7331 0.1850 0.050 Uiso 1 1 calc R
C14 C -0.4551(4) 0.77328(18) -0.29044(19) 0.0151(5) Uani 1 1 d .
C15 C -0.5000(4) 0.58772(19) -0.12033(19) 0.0171(6) Uani 1 1 d .
Cl1 Cl 0.76651(11) 0.99509(5) 0.39525(6) 0.02772(17) Uani 1 1 d .
N1 N 0.0679(4) 0.88716(16) 0.07351(16) 0.0203(5) Uani 1 1 d .
N2 N 0.2740(4) 0.93325(19) 0.04310(18) 0.0318(6) Uani 1 1 d .
N3 N 0.0983(4) 0.80435(16) -0.07040(16) 0.0192(5) Uani 1 1 d .
N4 N 0.1208(4) 0.59890(16) 0.42487(16) 0.0186(5) Uani 1 1 d .
N5 N 0.3173(4) 0.56203(16) 0.44723(17) 0.0233(5) Uani 1 1 d .
N6 N 0.0812(4) 0.45227(15) 0.33334(16) 0.0173(5) Uani 1 1 d .
N7 N -0.3109(4) 0.61814(17) -0.13440(17) 0.0212(5) Uani 1 1 d .
N8 N -0.6417(4) 0.75087(16) -0.26969(17) 0.0208(5) Uani 1 1 d .
O1 O -0.1537(3) 0.74674(13) 0.30271(14) 0.0243(4) Uani 1 1 d .
H1A H -0.1923 0.7388 0.2419 0.036 Uiso 1 1 d R
O2 O 0.5983(3) 0.68610(14) 0.12782(14) 0.0272(5) Uani 1 1 d .
H2A H 0.6392 0.6280 0.1163 0.041 Uiso 1 1 d R
S1 S -0.76741(11) 0.54274(5) -0.09869(5) 0.02019(15) Uani 1 1 d .
S2 S -0.19156(11) 0.80787(5) -0.32231(5) 0.01821(15) 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'
Cl Cl 0.1484 0.1585 '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
N8 Cd1 N7 176.32(8) 1_655 .
N8 Cd1 N3 90.38(8) 1_655 .
N7 Cd1 N3 86.03(7) . .
N8 Cd1 N6 95.29(7) 1_655 2_565
N7 Cd1 N6 88.27(7) . 2_565
N3 Cd1 N6 173.83(7) . 2_565
N8 Cd1 S2 88.90(6) 1_655 .
N7 Cd1 S2 92.04(6) . .
N3 Cd1 S2 92.60(6) . .
N6 Cd1 S2 89.98(5) 2_565 .
N8 Cd1 S1 91.32(6) 1_655 1_655
N7 Cd1 S1 87.96(6) . 1_655
N3 Cd1 S1 90.89(6) . 1_655
N6 Cd1 S1 86.53(5) 2_565 1_655
S2 Cd1 S1 176.50(2) . 1_655
C2 C1 C6 118.3(2) . .
C2 C1 C7 122.8(2) . .
C6 C1 C7 118.8(2) . .
O1 C2 C1 124.2(2) . .
O1 C2 C3 115.2(2) . .
C1 C2 C3 120.6(2) . .
C4 C3 C2 120.1(2) . .
C4 C3 C10 120.6(2) . .
C2 C3 C10 119.3(2) . .
C5 C4 C3 118.9(3) . .
C5 C4 H4A 120.7 . .
C3 C4 H4A 120.4 . .
C6 C5 C4 121.4(2) . .
C6 C5 Cl1 119.3(2) . .
C4 C5 Cl1 119.3(2) . .
C5 C6 C1 120.7(2) . .
C5 C6 H6A 124.0 . .
C1 C6 H6A 115.3 . .
N1 C7 C1 112.6(2) . .
N1 C7 H7A 109.2 . .
C1 C7 H7A 108.9 . .
N1 C7 H7B 109.2 . .
C1 C7 H7B 109.1 . .
H7A C7 H7B 107.8 . .
N2 C8 N3 115.0(2) . .
N2 C8 H8 122.4 . .
N3 C8 H8 122.6 . .
N1 C9 N3 110.4(2) . .
N1 C9 H9 124.6 . .
N3 C9 H9 125.0 . .
N4 C10 C3 111.5(2) . .
N4 C10 H10A 109.1 . .
C3 C10 H10A 109.4 . .
N4 C10 H10B 109.4 . .
C3 C10 H10B 109.4 . .
H10A C10 H10B 107.9 . .
N4 C11 N6 110.3(2) . .
N4 C11 H11A 125.0 . .
N6 C11 H11A 124.6 . .
N5 C12 N6 114.8(2) . .
N5 C12 H12A 122.5 . .
N6 C12 H12A 122.8 . .
O2 C13 H13A 109.5 . .
O2 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O2 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N8 C14 S2 178.2(2) . .
N7 C15 S1 178.8(2) . .
C9 N1 N2 109.9(2) . .
C9 N1 C7 130.2(2) . .
N2 N1 C7 119.8(2) . .
C8 N2 N1 102.1(2) . .
C9 N3 C8 102.6(2) . .
C9 N3 Cd1 126.18(17) . .
C8 N3 Cd1 131.16(17) . .
C11 N4 N5 109.7(2) . .
C11 N4 C10 130.1(2) . .
N5 N4 C10 120.0(2) . .
C12 N5 N4 102.5(2) . .
C11 N6 C12 102.7(2) . .
C11 N6 Cd1 131.13(18) . 2_565
C12 N6 Cd1 125.42(17) . 2_565
C15 N7 Cd1 164.1(2) . .
C14 N8 Cd1 167.5(2) . 1_455
C2 O1 H1A 109.5 . .
C13 O2 H2A 108.9 . .
C15 S1 Cd1 98.69(9) . 1_455
C14 S2 Cd1 99.66(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N8 2.286(2) 1_655
Cd1 N7 2.309(2) .
Cd1 N3 2.318(2) .
Cd1 N6 2.323(2) 2_565
Cd1 S2 2.7287(7) .
Cd1 S1 2.7999(7) 1_655
C1 C2 1.394(3) .
C1 C6 1.398(3) .
C1 C7 1.508(4) .
C2 O1 1.367(3) .
C2 C3 1.400(4) .
C3 C4 1.389(3) .
C3 C10 1.507(3) .
C4 C5 1.382(4) .
C4 H4A 0.9299 .
C5 C6 1.372(4) .
C5 Cl1 1.745(3) .
C6 H6A 0.8859 .
C7 N1 1.467(3) .
C7 H7A 0.9701 .
C7 H7B 0.9698 .
C8 N2 1.315(4) .
C8 N3 1.355(3) .
C8 H8 0.9298 .
C9 N1 1.323(3) .
C9 N3 1.330(3) .
C9 H9 0.9276 .
C10 N4 1.467(3) .
C10 H10A 0.9706 .
C10 H10B 0.9692 .
C11 N4 1.327(3) .
C11 N6 1.330(3) .
C11 H11A 0.9311 .
C12 N5 1.313(3) .
C12 N6 1.357(3) .
C12 H12A 0.9287 .
C13 O2 1.435(3) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 N8 1.157(3) .
C14 S2 1.649(3) .
C15 N7 1.160(3) .
C15 S1 1.651(3) .
N1 N2 1.368(3) .
N4 N5 1.367(3) .
N6 Cd1 2.323(2) 2_565
N8 Cd1 2.286(2) 1_455
O1 H1A 0.8195 .
O2 H2A 0.8500 .
S1 Cd1 2.7999(7) 1_455
