#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:14:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179563 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/32/4503253.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_4503253
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         'C16 H18 Cd N8 O2 S2'
_chemical_formula_sum            'C16 H18 Cd N8 O2 S2'
_chemical_formula_weight         530.90
_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                91.800(12)
_cell_angle_beta                 94.277(13)
_cell_angle_gamma                101.147(11)
_cell_formula_units_Z            2
_cell_length_a                   5.929(4)
_cell_length_b                   13.332(9)
_cell_length_c                   13.364(9)
_cell_measurement_reflns_used    1420
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.67
_cell_measurement_theta_min      2.24
_cell_volume                     1032.4(12)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5151
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  0.7824
_exptl_absorpt_correction_T_min  0.6982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0521
_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)+(0.0543P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                2640
_reflns_number_total             3553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700892z-file003.cif
_cod_data_source_block           60323am
_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               4503253
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 0.51639(7) 0.18166(3) 0.29433(3) 0.04315(18) Uani 1 1 d .
N2 N 0.1863(11) -0.0580(4) 0.0573(4) 0.0646(16) Uani 1 1 d .
C2 C 0.5129(11) -0.0272(5) 0.1491(5) 0.0506(16) Uani 1 1 d .
H2 H 0.6561 -0.0350 0.1775 0.061 Uiso 1 1 calc R
C3 C 0.4154(13) -0.1910(4) 0.0418(5) 0.0598(19) Uani 1 1 d .
H3A H 0.5791 -0.1895 0.0393 0.072 Uiso 1 1 calc R
H3B H 0.3438 -0.2023 -0.0263 0.072 Uiso 1 1 calc R
C4 C 0.3143(12) -0.2774(5) 0.1034(5) 0.0527(17) Uani 1 1 d .
C5 C 0.0980(12) -0.3367(5) 0.0778(5) 0.0528(17) Uani 1 1 d .
H5 H 0.0110 -0.3209 0.0218 0.063 Uiso 1 1 calc R
C6 C 0.0070(12) -0.4189(5) 0.1329(5) 0.0559(17) Uani 1 1 d .
C7 C -0.2255(14) -0.4821(6) 0.1012(6) 0.081(2) Uani 1 1 d .
H7A H -0.2755 -0.5266 0.1538 0.122 Uiso 1 1 calc R
H7B H -0.2170 -0.5225 0.0414 0.122 Uiso 1 1 calc R
H7C H -0.3335 -0.4380 0.0882 0.122 Uiso 1 1 calc R
N5 N 0.7768(11) 0.4280(5) 0.5392(4) 0.083(2) Uani 1 1 d .
C9 C 0.4730(12) 0.3103(5) 0.5049(5) 0.0563(17) Uani 1 1 d .
H9 H 0.3300 0.2687 0.5111 0.068 Uiso 1 1 calc R
C10 C 0.5017(13) 0.4144(5) 0.6669(4) 0.0607(19) Uani 1 1 d .
H10A H 0.3400 0.3850 0.6711 0.073 Uiso 1 1 calc R
H10B H 0.5185 0.4883 0.6702 0.073 Uiso 1 1 calc R
C11 C 0.6412(12) 0.3827(4) 0.7559(5) 0.0513(17) Uani 1 1 d .
C12 C 0.5571(12) 0.2999(5) 0.8111(5) 0.0504(16) Uani 1 1 d .
C13 C 0.8579(13) 0.4402(4) 0.7855(5) 0.0545(17) Uani 1 1 d .
H13 H 0.9148 0.4960 0.7483 0.065 Uiso 1 1 calc R
C14 C 1.0388(11) 0.2746(4) 0.2078(4) 0.0394(14) Uani 1 1 d .
C15 C -0.0084(11) 0.0901(4) 0.3805(4) 0.0402(14) Uani 1 1 d .
C16 C 0.8633(14) 0.1618(6) 0.6615(6) 0.082(2) Uani 1 1 d .
H16A H 0.8836 0.1452 0.7306 0.123 Uiso 1 1 calc R
H16B H 0.7804 0.1024 0.6228 0.123 Uiso 1 1 calc R
H16C H 0.7777 0.2159 0.6564 0.123 Uiso 1 1 calc R
N1 N 0.4147(9) 0.0509(3) 0.1700(4) 0.0474(13) Uani 1 1 d .
C1 C 0.2182(12) 0.0272(5) 0.1112(5) 0.0544(17) Uani 1 1 d .
H1 H 0.1101 0.0693 0.1088 0.065 Uiso 1 1 calc R
N3 N 0.3824(10) -0.0925(4) 0.0828(4) 0.0493(13) Uani 1 1 d .
N4 N 0.5987(9) 0.3029(4) 0.4282(4) 0.0531(13) Uani 1 1 d .
C8 C 0.7814(13) 0.3778(6) 0.4530(5) 0.071(2) Uani 1 1 d .
H8 H 0.9030 0.3933 0.4124 0.085 Uiso 1 1 calc R
N6 N 0.5723(10) 0.3821(4) 0.5703(4) 0.0544(14) Uani 1 1 d .
N7 N 0.8513(9) 0.2542(4) 0.2284(4) 0.0544(14) Uani 1 1 d .
N8 N 0.1787(9) 0.1187(4) 0.3648(4) 0.0573(15) Uani 1 1 d .
O1 O 0.3479(9) 0.2376(4) 0.7911(4) 0.0693(13) Uani 1 1 d .
H1A H 0.3038 0.2408 0.7318 0.104 Uiso 1 1 calc R
O2 O 1.0677(14) 0.1918(7) 0.6267(5) 0.163(4) Uani 1 1 d .
H2A H 1.1003 0.1366 0.6038 0.245 Uiso 1 1 d R
S1 S 1.3053(3) 0.30710(12) 0.17703(13) 0.0500(4) Uani 1 1 d .
S2 S -0.2765(3) 0.04576(13) 0.40340(13) 0.0540(4) 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'
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'
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'
H H 0.0000 0.0000 '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
N7 Cd1 N8 176.44(18) . .
N7 Cd1 N1 94.62(19) . .
N8 Cd1 N1 88.54(19) . .
N7 Cd1 N4 90.0(2) . .
N8 Cd1 N4 86.9(2) . .
N1 Cd1 N4 174.87(18) . .
N7 Cd1 S1 86.82(13) . 1_455
N8 Cd1 S1 91.53(13) . 1_455
N1 Cd1 S1 90.08(13) . 1_455
N4 Cd1 S1 92.42(14) . 1_455
N7 Cd1 S2 93.26(13) . 1_655
N8 Cd1 S2 88.58(13) . 1_655
N1 Cd1 S2 86.41(13) . 1_655
N4 Cd1 S2 91.09(14) . 1_655
S1 Cd1 S2 176.49(5) 1_455 1_655
C1 N2 N3 102.0(5) . .
N3 C2 N1 111.3(6) . .
N3 C2 H2 124.3 . .
N1 C2 H2 124.3 . .
N3 C3 C4 111.9(5) . .
N3 C3 H3A 109.2 . .
C4 C3 H3A 109.2 . .
N3 C3 H3B 109.2 . .
C4 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
C5 C4 C12 118.9(6) . 2_656
C5 C4 C3 122.0(6) . .
C12 C4 C3 119.1(7) 2_656 .
C4 C5 C6 122.1(6) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C13 C6 C5 117.1(7) 2_656 .
C13 C6 C7 122.7(7) 2_656 .
C5 C6 C7 120.2(7) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C8 N5 N6 102.1(6) . .
N6 C9 N4 112.2(6) . .
N6 C9 H9 123.9 . .
N4 C9 H9 123.9 . .
N6 C10 C11 112.9(5) . .
N6 C10 H10A 109.0 . .
C11 C10 H10A 109.0 . .
N6 C10 H10B 109.0 . .
C11 C10 H10B 109.0 . .
H10A C10 H10B 107.8 . .
C12 C11 C13 118.3(6) . .
C12 C11 C10 122.3(7) . .
C13 C11 C10 119.4(6) . .
O1 C12 C11 124.5(6) . .
O1 C12 C4 115.1(6) . 2_656
C11 C12 C4 120.4(7) . 2_656
C6 C13 C11 123.3(6) 2_656 .
C6 C13 H13 118.4 2_656 .
C11 C13 H13 118.4 . .
N7 C14 S1 178.3(5) . .
N8 C15 S2 178.4(5) . .
O2 C16 H16A 109.5 . .
O2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C2 N1 C1 101.4(5) . .
C2 N1 Cd1 130.5(4) . .
C1 N1 Cd1 127.4(4) . .
N2 C1 N1 116.3(6) . .
N2 C1 H1 121.9 . .
N1 C1 H1 121.9 . .
C2 N3 N2 109.0(5) . .
C2 N3 C3 130.3(6) . .
N2 N3 C3 120.5(5) . .
C9 N4 C8 101.2(5) . .
C9 N4 Cd1 127.0(5) . .
C8 N4 Cd1 131.7(5) . .
N5 C8 N4 115.2(6) . .
N5 C8 H8 122.4 . .
N4 C8 H8 122.4 . .
C9 N6 N5 109.3(6) . .
C9 N6 C10 130.9(7) . .
N5 N6 C10 119.7(6) . .
C14 N7 Cd1 164.6(5) . .
C15 N8 Cd1 165.8(5) . .
C12 O1 H1A 109.5 . .
C16 O2 H2A 103.7 . .
C14 S1 Cd1 100.6(2) . 1_655
C15 S2 Cd1 98.4(2) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N7 2.286(5) .
Cd1 N8 2.298(6) .
Cd1 N1 2.329(5) .
Cd1 N4 2.332(5) .
Cd1 S1 2.7390(19) 1_455
Cd1 S2 2.770(2) 1_655
N2 C1 1.300(7) .
N2 N3 1.355(7) .
C2 N3 1.315(7) .
C2 N1 1.319(7) .
C2 H2 0.9300 .
C3 N3 1.461(7) .
C3 C4 1.493(8) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.383(9) .
C4 C12 1.399(8) 2_656
C5 C6 1.385(9) .
C5 H5 0.9300 .
C6 C13 1.374(9) 2_656
C6 C7 1.494(9) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
N5 C8 1.319(8) .
N5 N6 1.349(8) .
C9 N6 1.297(8) .
C9 N4 1.322(8) .
C9 H9 0.9300 .
C10 N6 1.464(8) .
C10 C11 1.515(8) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.381(8) .
C11 C13 1.386(9) .
C12 O1 1.356(8) .
C12 C4 1.399(8) 2_656
C13 C6 1.374(9) 2_656
C13 H13 0.9300 .
C14 N7 1.149(7) .
C14 S1 1.642(7) .
C15 N8 1.138(7) .
C15 S2 1.641(7) .
C16 O2 1.325(10) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
N1 C1 1.334(7) .
C1 H1 0.9300 .
N4 C8 1.337(8) .
C8 H8 0.9300 .
O1 H1A 0.8200 .
O2 H2A 0.8500 .
S1 Cd1 2.7390(19) 1_655
S2 Cd1 2.770(2) 1_455
