#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:15:50 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180384 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/53/7205367.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_7205367
loop_
_publ_author_name
'Jiang, Yun-Liang'
'Wang, Yu-Ling'
'Lin, Jing-Xiang'
'Liu, Qing-Yan'
'Lu, Zhang-Hui'
'Zhang, Na'
Jia-Jia-Wei,
'Li, Li-Qin'
_publ_section_title
;
 Syntheses, structures and properties of coordination polymers of
 cadmium(ii) with 4-methyl-1,2,4-triazole-3-thiol ligand
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1697
_journal_paper_doi               10.1039/c0ce00431f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C12 H18 Cd3 N12 O2 S4'
_chemical_formula_weight         827.89
_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                90.5700(10)
_cell_angle_beta                 109.6640(10)
_cell_angle_gamma                94.7980(10)
_cell_formula_units_Z            1
_cell_length_a                   6.8059(4)
_cell_length_b                   9.6914(5)
_cell_length_c                   9.7577(5)
_cell_measurement_reflns_used    4429
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      3.00
_cell_volume                     603.45(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       ω
_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  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5646
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    3.002
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2889
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0193
_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)+(0.0308P)²+0.4271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0516
_reflns_number_gt                2724
_reflns_number_total             2889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00431F.TXT
_cod_data_source_block           Cd3(OH)2(MPTRZ)4
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205367
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.0000 0.5000 0.02031(6) Uani 1 2 d S . .
Cd2 Cd 0.49649(2) 0.179757(15) 0.495165(16) 0.02231(6) Uani 1 1 d . . .
S1 S -0.29952(10) -0.25015(8) 0.75766(7) 0.03866(15) Uani 1 1 d . . .
S2 S 0.44710(9) 0.32829(7) 0.70117(7) 0.03587(15) Uani 1 1 d . . .
O1 O 0.3453(2) -0.00579(15) 0.56895(16) 0.0222(3) Uani 1 1 d D . .
H1 H 0.366(5) -0.002(3) 0.6638(13) 0.046(9) Uiso 1 1 d D . .
N1 N 0.2350(3) -0.0288(3) 0.8363(2) 0.0390(5) Uani 1 1 d . . .
N2 N 0.0345(3) -0.0744(2) 0.7407(2) 0.0267(4) Uani 1 1 d . . .
N3 N 0.0723(3) -0.1580(2) 0.9547(2) 0.0297(4) Uani 1 1 d . . .
N4 N -0.1614(3) 0.29879(19) 0.5696(2) 0.0238(4) Uani 1 1 d . . .
N5 N 0.0249(3) 0.24217(19) 0.5806(2) 0.0227(4) Uani 1 1 d . . .
N6 N 0.0982(3) 0.44961(18) 0.6869(2) 0.0242(4) Uani 1 1 d . . .
C1 C -0.0600(3) -0.1535(2) 0.8142(2) 0.0229(4) Uani 1 1 d . . .
C2 C 0.2508(4) -0.0811(3) 0.9612(3) 0.0396(6) Uani 1 1 d . . .
H2A H 0.3694 -0.0676 1.0442 0.047 Uiso 1 1 calc R . .
C3 C 0.0331(5) -0.2345(4) 1.0717(3) 0.0458(7) Uani 1 1 d . . .
H3A H -0.1063 -0.2801 1.0373 0.069 Uiso 1 1 calc R . .
H3B H 0.0476 -0.1715 1.1518 0.069 Uiso 1 1 calc R . .
H3C H 0.1324 -0.3023 1.1034 0.069 Uiso 1 1 calc R . .
C4 C 0.1806(3) 0.3354(2) 0.6519(2) 0.0221(4) Uani 1 1 d . . .
C5 C -0.1119(3) 0.4219(2) 0.6333(3) 0.0264(4) Uani 1 1 d . . .
H5A H -0.2078 0.4820 0.6406 0.032 Uiso 1 1 calc R . .
C6 C 0.2147(4) 0.5738(3) 0.7716(3) 0.0396(6) Uani 1 1 d . . .
H6A H 0.1181 0.6374 0.7800 0.059 Uiso 1 1 calc R . .
H6B H 0.3042 0.6171 0.7235 0.059 Uiso 1 1 calc R . .
H6C H 0.2982 0.5485 0.8670 0.059 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'
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
_geom_angle_publ_flag
O1 Cd1 O1 180.0 2_556 . ?
O1 Cd1 N2 85.59(6) 2_556 2_556 ?
O1 Cd1 N2 94.41(6) . 2_556 ?
O1 Cd1 N2 94.41(6) 2_556 . ?
O1 Cd1 N2 85.59(6) . . ?
N2 Cd1 N2 180.0 2_556 . ?
O1 Cd1 N5 93.60(5) 2_556 2_556 ?
O1 Cd1 N5 86.40(5) . 2_556 ?
N2 Cd1 N5 90.84(6) 2_556 2_556 ?
N2 Cd1 N5 89.16(6) . 2_556 ?
O1 Cd1 N5 86.40(5) 2_556 . ?
O1 Cd1 N5 93.60(5) . . ?
N2 Cd1 N5 89.16(6) 2_556 . ?
N2 Cd1 N5 90.84(6) . . ?
N5 Cd1 N5 180.00(9) 2_556 . ?
O1 Cd1 Cd2 145.47(4) 2_556 . ?
O1 Cd1 Cd2 34.53(4) . . ?
N2 Cd1 Cd2 69.43(5) 2_556 . ?
N2 Cd1 Cd2 110.57(5) . . ?
N5 Cd1 Cd2 109.69(4) 2_556 . ?
N5 Cd1 Cd2 70.31(4) . . ?
O1 Cd1 Cd2 34.53(4) 2_556 2_556 ?
O1 Cd1 Cd2 145.47(4) . 2_556 ?
N2 Cd1 Cd2 110.57(5) 2_556 2_556 ?
N2 Cd1 Cd2 69.43(5) . 2_556 ?
N5 Cd1 Cd2 70.31(4) 2_556 2_556 ?
N5 Cd1 Cd2 109.69(4) . 2_556 ?
Cd2 Cd1 Cd2 180.0 . 2_556 ?
O1 Cd1 H1 159.0(4) 2_556 . ?
O1 Cd1 H1 21.0(4) . . ?
N2 Cd1 H1 114.0(5) 2_556 . ?
N2 Cd1 H1 66.0(5) . . ?
N5 Cd1 H1 93.5(7) 2_556 . ?
N5 Cd1 H1 86.5(7) . . ?
Cd2 Cd1 H1 47.4(6) . . ?
Cd2 Cd1 H1 132.6(6) 2_556 . ?
O1 Cd2 O1 78.48(6) . 2_656 ?
O1 Cd2 N4 135.45(6) . 1_655 ?
O1 Cd2 N4 83.84(6) 2_656 1_655 ?
O1 Cd2 S1 114.61(4) . 2_556 ?
O1 Cd2 S1 97.33(4) 2_656 2_556 ?
N4 Cd2 S1 107.96(5) 1_655 2_556 ?
O1 Cd2 S2 89.20(4) . . ?
O1 Cd2 S2 148.13(4) 2_656 . ?
N4 Cd2 S2 84.76(5) 1_655 . ?
S1 Cd2 S2 114.49(3) 2_556 . ?
O1 Cd2 Cd2 39.48(4) . 2_656 ?
O1 Cd2 Cd2 39.00(4) 2_656 2_656 ?
N4 Cd2 Cd2 112.83(4) 1_655 2_656 ?
S1 Cd2 Cd2 110.507(19) 2_556 2_656 ?
S2 Cd2 Cd2 122.826(19) . 2_656 ?
O1 Cd2 Cd1 34.18(4) . . ?
O1 Cd2 Cd1 102.38(4) 2_656 . ?
N4 Cd2 Cd1 162.60(5) 1_655 . ?
S1 Cd2 Cd1 87.552(15) 2_556 . ?
S2 Cd2 Cd1 81.527(14) . . ?
Cd2 Cd2 Cd1 66.907(5) 2_656 . ?
C1 S1 Cd2 107.12(8) . 2_556 ?
C4 S2 Cd2 104.83(7) . . ?
Cd1 O1 Cd2 111.29(6) . . ?
Cd1 O1 Cd2 123.84(7) . 2_656 ?
Cd2 O1 Cd2 101.52(6) . 2_656 ?
Cd1 O1 H1 95(2) . . ?
Cd2 O1 H1 113(2) . . ?
Cd2 O1 H1 112(2) 2_656 . ?
C2 N1 N2 106.6(2) . . ?
C1 N2 N1 107.55(18) . . ?
C1 N2 Cd1 142.83(15) . . ?
N1 N2 Cd1 109.23(14) . . ?
C2 N3 C1 105.9(2) . . ?
C2 N3 C3 126.9(2) . . ?
C1 N3 C3 127.2(2) . . ?
C5 N4 N5 107.51(17) . . ?
C5 N4 Cd2 124.54(14) . 1_455 ?
N5 N4 Cd2 126.80(13) . 1_455 ?
C4 N5 N4 107.11(17) . . ?
C4 N5 Cd1 134.89(14) . . ?
N4 N5 Cd1 117.43(12) . . ?
C5 N6 C4 106.24(18) . . ?
C5 N6 C6 126.81(19) . . ?
C4 N6 C6 126.89(19) . . ?
N2 C1 N3 108.82(19) . . ?
N2 C1 S1 130.83(16) . . ?
N3 C1 S1 120.24(17) . . ?
N1 C2 N3 111.1(2) . . ?
N1 C2 H2A 124.4 . . ?
N3 C2 H2A 124.4 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N5 C4 N6 108.81(18) . . ?
N5 C4 S2 129.97(16) . . ?
N6 C4 S2 121.22(16) . . ?
N4 C5 N6 110.33(18) . . ?
N4 C5 H5A 124.8 . . ?
N6 C5 H5A 124.8 . . ?
N6 C6 H6A 109.5 . . ?
N6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N6 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2220(14) 2_556 ?
Cd1 O1 2.2220(14) . ?
Cd1 N2 2.4044(19) 2_556 ?
Cd1 N2 2.4044(19) . ?
Cd1 N5 2.4420(17) 2_556 ?
Cd1 N5 2.4420(17) . ?
Cd1 Cd2 3.6850(2) . ?
Cd1 Cd2 3.6850(2) 2_556 ?
Cd1 H1 2.47(3) . ?
Cd2 O1 2.2417(15) . ?
Cd2 O1 2.2649(14) 2_656 ?
Cd2 N4 2.3825(18) 1_655 ?
Cd2 S1 2.5118(7) 2_556 ?
Cd2 S2 2.5891(6) . ?
Cd2 Cd2 3.4903(3) 2_656 ?
S1 C1 1.723(2) . ?
S1 Cd2 2.5118(7) 2_556 ?
S2 C4 1.720(2) . ?
O1 Cd2 2.2649(14) 2_656 ?
O1 H1 0.888(10) . ?
N1 C2 1.300(4) . ?
N1 N2 1.401(3) . ?
N2 C1 1.324(3) . ?
N3 C2 1.353(3) . ?
N3 C1 1.367(3) . ?
N3 C3 1.453(3) . ?
N4 C5 1.304(3) . ?
N4 N5 1.395(2) . ?
N4 Cd2 2.3825(18) 1_455 ?
N5 C4 1.324(3) . ?
N6 C5 1.349(3) . ?
N6 C4 1.372(3) . ?
N6 C6 1.463(3) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N1 0.888(10) 2.16(2) 2.953(3) 148(3) .
