#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:15:50 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180384 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/53/7205364.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_7205364
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            'C3 H4 Cd I N3 S'
_chemical_formula_weight         353.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.441(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9989(8)
_cell_length_b                   10.3114(12)
_cell_length_c                   12.9438(12)
_cell_measurement_reflns_used    4463
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.67
_cell_volume                     821.39(16)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7523
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    6.593
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.0073(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         2057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0232
_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)+(0.0317P)²+0.4094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                1871
_reflns_number_total             2057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00431F.TXT
_cod_data_source_block           Cd(MPTRZ)I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        821.39(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7205364
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.33312(3) -0.06563(2) -0.40588(2) 0.03030(10) Uani 1 1 d . . .
I1 I 0.43580(4) -0.08900(3) -0.17830(2) 0.04781(11) Uani 1 1 d . . .
S1 S 0.01585(13) -0.20065(9) -0.54712(8) 0.0375(2) Uani 1 1 d . . .
N1 N -0.3719(4) -0.1481(3) -0.4153(2) 0.0318(5) Uani 1 1 d . . .
N2 N -0.2883(4) -0.1153(3) -0.4898(2) 0.0297(5) Uani 1 1 d . . .
N3 N -0.1159(4) -0.2862(3) -0.3891(2) 0.0321(6) Uani 1 1 d . . .
C1 C -0.1338(4) -0.1989(3) -0.4728(3) 0.0267(6) Uani 1 1 d . . .
C2 C -0.2657(5) -0.2503(3) -0.3570(3) 0.0354(7) Uani 1 1 d . . .
H2B H -0.2898 -0.2928 -0.3009 0.042 Uiso 1 1 calc R . .
C3 C 0.0316(7) -0.3967(4) -0.3449(4) 0.0516(10) Uani 1 1 d . . .
H3A H 0.0171 -0.4374 -0.2823 0.077 Uiso 1 1 calc R . .
H3B H 0.1785 -0.3674 -0.3161 0.077 Uiso 1 1 calc R . .
H3C H -0.0037 -0.4580 -0.4072 0.077 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.02552(13) 0.03644(15) 0.03167(15) 0.00608(9) 0.01583(11) 0.00171(8)
I1 0.05391(17) 0.05843(18) 0.03312(15) 0.01049(10) 0.02237(13) 0.01596(11)
S1 0.0319(4) 0.0502(5) 0.0368(4) -0.0077(4) 0.0215(4) -0.0072(3)
N1 0.0298(12) 0.0334(14) 0.0369(14) 0.0046(11) 0.0198(11) 0.0021(11)
N2 0.0263(11) 0.0321(13) 0.0346(14) 0.0030(11) 0.0177(11) -0.0005(10)
N3 0.0287(12) 0.0314(13) 0.0382(15) 0.0064(11) 0.0176(12) 0.0055(11)
C1 0.0234(12) 0.0279(14) 0.0284(15) -0.0014(11) 0.0119(12) -0.0030(11)
C2 0.0328(15) 0.0394(18) 0.0404(19) 0.0099(14) 0.0227(15) 0.0039(13)
C3 0.048(2) 0.042(2) 0.074(3) 0.0188(19) 0.037(2) 0.0181(17)
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'
I I -0.4742 1.8119 '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'
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
N2 Cd1 N1 98.55(9) 3_554 1_655 ?
N2 Cd1 S1 101.61(7) 3_554 . ?
N1 Cd1 S1 105.17(7) 1_655 . ?
N2 Cd1 I1 128.58(7) 3_554 . ?
N1 Cd1 I1 104.34(7) 1_655 . ?
S1 Cd1 I1 115.39(2) . . ?
C1 S1 Cd1 98.56(10) . . ?
C2 N1 N2 106.6(2) . . ?
C2 N1 Cd1 123.4(2) . 1_455 ?
N2 N1 Cd1 129.52(19) . 1_455 ?
C1 N2 N1 108.0(2) . . ?
C1 N2 Cd1 120.99(18) . 3_554 ?
N1 N2 Cd1 129.70(19) . 3_554 ?
C2 N3 C1 105.7(2) . . ?
C2 N3 C3 127.0(3) . . ?
C1 N3 C3 127.3(3) . . ?
N2 C1 N3 108.7(2) . . ?
N2 C1 S1 125.6(2) . . ?
N3 C1 S1 125.7(2) . . ?
N1 C2 N3 110.9(3) . . ?
N1 C2 H2B 124.6 . . ?
N3 C2 H2B 124.6 . . ?
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 . . ?
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 N2 2.236(3) 3_554 ?
Cd1 N1 2.289(2) 1_655 ?
Cd1 S1 2.5189(9) . ?
Cd1 I1 2.6899(4) . ?
S1 C1 1.727(3) . ?
N1 C2 1.303(4) . ?
N1 N2 1.388(3) . ?
N1 Cd1 2.289(2) 1_455 ?
N2 C1 1.317(4) . ?
N2 Cd1 2.236(3) 3_554 ?
N3 C2 1.351(4) . ?
N3 C1 1.368(4) . ?
N3 C3 1.458(4) . ?
C2 H2B 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
