#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/60/2236036.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2236036
loop_
_publ_author_name
'Liu, Yuan-Yuan'
'Yang, Pan'
'Ding, Bin'
_publ_section_title
;
 Diaquabis(thiocyanato-κN)bis[6-(4H-1,2,4-triazol-4-yl-κN¹)pyridin-2-amine]cadmium
;
_journal_coeditor_code           XU5596
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1095
_journal_page_last               m1096
_journal_paper_doi               10.1107/S1600536812032473
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (N C S)2 (C7 H7 N5)2 (H2 O)2]'
_chemical_formula_moiety         'C16 H18 Cd N12 O2 S2'
_chemical_formula_sum            'C16 H18 Cd N12 O2 S2'
_chemical_formula_weight         586.94
_chemical_name_systematic
;
Diaquabis(thiocyanato-κN)bis[6-(4H-1,2,4-triazol-4-yl-
κN¹)pyridin-2-amine]cadmium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.859(2)
_cell_angle_beta                 95.790(2)
_cell_angle_gamma                110.883(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5586(15)
_cell_length_b                   7.5876(15)
_cell_length_c                   11.311(2)
_cell_measurement_reflns_used    2419
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.96
_cell_volume                     564.70(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0103
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3064
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.8700
_exptl_absorpt_correction_T_min  0.7963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0263P)²+0.1431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0457
_reflns_number_gt                1893
_reflns_number_total             1957
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5596.cif
_cod_data_source_block           I
_cod_original_cell_volume        564.7(2)
_cod_database_code               2236036
_cod_database_fobs_code          2236036
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cd Cd1 0.5000 1.0000 0.5000 0.03514(8) Uani d S 1 2
S S1 0.76959(8) 0.51242(8) 0.30994(5) 0.04950(14) Uani d . 1 1
O O1 0.7956(2) 1.2313(2) 0.48659(14) 0.0558(4) Uani d . 1 1
H H1A 0.8961 1.2929 0.5473 0.084 Uiso d R 1 1
H H1B 0.7767 1.2993 0.4425 0.084 Uiso d R 1 1
N N1 0.3864(2) 0.8993(2) 0.28661(14) 0.0389(4) Uani d . 1 1
N N2 0.3014(2) 0.6986(2) 0.20991(15) 0.0444(4) Uani d . 1 1
N N3 0.2754(2) 0.8835(2) 0.09699(14) 0.0333(3) Uani d . 1 1
N N4 0.0703(2) 0.7895(2) -0.09637(14) 0.0362(3) Uani d . 1 1
N N5 -0.1479(3) 0.6777(3) -0.28550(16) 0.0536(5) Uani d . 1 1
H H5A -0.2021 0.5648 -0.2745 0.064 Uiso calc R 1 1
H H5B -0.1931 0.6948 -0.3522 0.064 Uiso calc R 1 1
N N6 0.6234(3) 0.7555(3) 0.46977(19) 0.0591(5) Uani d . 1 1
C C1 0.3697(3) 1.0051(3) 0.21725(17) 0.0381(4) Uani d . 1 1
H H1 0.4162 1.1448 0.2465 0.046 Uiso calc R 1 1
C C2 0.2365(3) 0.6948(3) 0.09812(18) 0.0419(4) Uani d . 1 1
H H2 0.1716 0.5777 0.0277 0.050 Uiso calc R 1 1
C C3 0.2201(3) 0.9376(3) -0.00828(16) 0.0342(4) Uani d . 1 1
C C4 0.0087(3) 0.8284(3) -0.19785(17) 0.0392(4) Uani d . 1 1
C C5 0.0995(3) 1.0167(3) -0.21024(19) 0.0451(5) Uani d . 1 1
H H5 0.0560 1.0407 -0.2815 0.054 Uiso calc R 1 1
C C6 0.2529(3) 1.1644(3) -0.1160(2) 0.0469(5) Uani d . 1 1
H H6 0.3138 1.2902 -0.1227 0.056 Uiso calc R 1 1
C C7 0.3184(3) 1.1270(3) -0.00964(19) 0.0428(4) Uani d . 1 1
H H7 0.4223 1.2246 0.0560 0.051 Uiso calc R 1 1
C C8 0.6818(3) 0.6545(3) 0.40295(19) 0.0419(4) Uani d . 1 1
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'
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'
Cd Cd -0.8075 1.2024 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Cd1 N1 . 2_676 180.00(8)
N1 Cd1 N6 . . 90.53(6)
N1 Cd1 N6 2_676 . 89.47(6)
N1 Cd1 N6 . 2_676 89.47(6)
N1 Cd1 N6 2_676 2_676 90.53(6)
N6 Cd1 N6 . 2_676 179.9990(10)
N1 Cd1 O1 . 2_676 89.76(6)
N1 Cd1 O1 2_676 2_676 90.24(6)
N6 Cd1 O1 . 2_676 89.56(7)
N6 Cd1 O1 2_676 2_676 90.45(7)
N1 Cd1 O1 . . 90.24(5)
N1 Cd1 O1 2_676 . 89.76(6)
N6 Cd1 O1 . . 90.45(7)
N6 Cd1 O1 2_676 . 89.55(7)
O1 Cd1 O1 2_676 . 180.0
Cd1 O1 H1A . . 123.2
Cd1 O1 H1B . . 111.3
H1A O1 H1B . . 115.7
C1 N1 N2 . . 107.86(15)
C1 N1 Cd1 . . 129.58(13)
N2 N1 Cd1 . . 122.24(11)
C2 N2 N1 . . 105.99(16)
C1 N3 C2 . . 104.27(15)
C1 N3 C3 . . 128.48(15)
C2 N3 C3 . . 127.20(15)
C3 N4 C4 . . 116.86(16)
C4 N5 H5A . . 120.0
C4 N5 H5B . . 120.0
H5A N5 H5B . . 120.0
C8 N6 Cd1 . . 147.28(17)
N1 C1 N3 . . 110.42(17)
N1 C1 H1 . . 124.8
N3 C1 H1 . . 124.8
N2 C2 N3 . . 111.46(17)
N2 C2 H2 . . 124.3
N3 C2 H2 . . 124.3
N4 C3 C7 . . 126.62(17)
N4 C3 N3 . . 113.17(15)
C7 C3 N3 . . 120.21(17)
N4 C4 N5 . . 116.29(17)
N4 C4 C5 . . 121.60(18)
N5 C4 C5 . . 122.09(17)
C6 C5 C4 . . 118.96(18)
C6 C5 H5 . . 120.5
C4 C5 H5 . . 120.5
C5 C6 C7 . . 120.27(19)
C5 C6 H6 . . 119.9
C7 C6 H6 . . 119.9
C3 C7 C6 . . 115.68(18)
C3 C7 H7 . . 122.2
C6 C7 H7 . . 122.2
N6 C8 S1 . . 178.77(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N1 . 2.2785(16) y
Cd1 N1 2_676 2.2786(16) y
Cd1 N6 . 2.3146(19) y
Cd1 N6 2_676 2.3146(19) y
Cd1 O1 2_676 2.3500(15) y
Cd1 O1 . 2.3501(15) y
S1 C8 . 1.644(2) ?
O1 H1A . 0.8501 ?
O1 H1B . 0.8501 ?
N1 C1 . 1.301(2) ?
N1 N2 . 1.381(2) ?
N2 C2 . 1.297(3) ?
N3 C1 . 1.348(2) ?
N3 C2 . 1.359(2) ?
N3 C3 . 1.438(2) ?
N4 C3 . 1.324(2) ?
N4 C4 . 1.345(2) ?
N5 C4 . 1.354(3) ?
N5 H5A . 0.8600 ?
N5 H5B . 0.8600 ?
N6 C8 . 1.152(3) ?
C1 H1 . 0.9300 ?
C2 H2 . 0.9300 ?
C3 C7 . 1.368(3) ?
C4 C5 . 1.403(3) ?
C5 C6 . 1.366(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.396(3) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1A S1 2_776 0.85 2.51 3.3468(17) 167.7
O1 H1B S1 1_565 0.85 2.51 3.3575(17) 172.0
N5 H5A N2 2_565 0.86 2.23 3.080(2) 168.9
N5 H5B N6 1_454 0.86 2.57 3.422(3) 169.5
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
N1 Cd1 N1 C1 2_676 168(6)
N6 Cd1 N1 C1 . -146.87(17)
N6 Cd1 N1 C1 2_676 33.13(17)
O1 Cd1 N1 C1 2_676 123.58(17)
O1 Cd1 N1 C1 . -56.42(17)
N1 Cd1 N1 N2 2_676 -5(6)
N6 Cd1 N1 N2 . 40.36(15)
N6 Cd1 N1 N2 2_676 -139.64(15)
O1 Cd1 N1 N2 2_676 -49.19(14)
O1 Cd1 N1 N2 . 130.81(14)
C1 N1 N2 C2 . -0.5(2)
Cd1 N1 N2 C2 . 173.68(13)
N1 Cd1 N6 C8 . 26.0(3)
N1 Cd1 N6 C8 2_676 -154.0(3)
N6 Cd1 N6 C8 2_676 -19(5)
O1 Cd1 N6 C8 2_676 115.8(3)
O1 Cd1 N6 C8 . -64.2(3)
N2 N1 C1 N3 . 0.5(2)
Cd1 N1 C1 N3 . -173.11(11)
C2 N3 C1 N1 . -0.3(2)
C3 N3 C1 N1 . 177.31(16)
N1 N2 C2 N3 . 0.3(2)
C1 N3 C2 N2 . 0.0(2)
C3 N3 C2 N2 . -177.66(17)
C4 N4 C3 C7 . 0.3(3)
C4 N4 C3 N3 . 179.64(15)
C1 N3 C3 N4 . -155.32(17)
C2 N3 C3 N4 . 21.7(2)
C1 N3 C3 C7 . 24.1(3)
C2 N3 C3 C7 . -158.83(19)
C3 N4 C4 N5 . -178.20(17)
C3 N4 C4 C5 . 0.4(3)
N4 C4 C5 C6 . -0.7(3)
N5 C4 C5 C6 . 177.76(19)
C4 C5 C6 C7 . 0.5(3)
N4 C3 C7 C6 . -0.5(3)
N3 C3 C7 C6 . -179.85(16)
C5 C6 C7 C3 . 0.1(3)
Cd1 N6 C8 S1 . 123(9)
