#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/93/2019380.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_2019380
loop_
_publ_author_name
'Liang, Qian'
'Wang, Yu-Lin'
'Zhao, Yan'
'Cao, Gao-Juan'
_publ_section_title
;
 The coordination polymer
 poly[[aqua(μ-oxalato)[1H-1,2,4-triazole-5(4H)-thione]cadmium(II)]
 monohydrate]
;
_journal_coeditor_code           WQ3053
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              182
_journal_page_last               184
_journal_paper_doi               10.1107/S2053229614000102
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd (C2 O4) (C2 H3 N3 S) (H2 O)] , H2 O'
_chemical_formula_moiety         'C4 H5 Cd N3 O5 S, H2 O'
_chemical_formula_sum            'C4 H7 Cd N3 O6 S'
_chemical_formula_weight         337.61
_chemical_name_systematic
'Poly[[aqua(μ-oxalato)[1H-1,2,4-triazole-5(4H)-thione]cadmium(II)] monohydrate]'
_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
_cell_angle_alpha                67.94(3)
_cell_angle_beta                 80.46(3)
_cell_angle_gamma                77.48(3)
_cell_formula_units_Z            2
_cell_length_a                   6.1241(12)
_cell_length_b                   8.4939(17)
_cell_length_c                   10.224(2)
_cell_measurement_reflns_used    1807
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.4233
_cell_volume                     479.1(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD area-detector'
_diffrn_measurement_method       'scintillation counter'
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3967
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    2.512
_exptl_absorpt_correction_T_max  0.655
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.579
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2096
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0243P)²+0.6450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0609
_reflns_number_gt                2063
_reflns_number_total             2096
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wq3053sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        479.08(16)
_cod_database_code               2019380
_cod_database_fobs_code          2019380
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 0.06101(3) 0.72697(2) 0.36944(2) 0.02138(8) Uani d . 1 1
S S1 0.16890(14) 0.67263(11) 0.13487(8) 0.03012(18) Uani d . 1 1
O O1 -0.0964(4) 0.8018(3) 0.5624(2) 0.0281(5) Uani d . 1 1
O O2 -0.1294(4) 0.9938(3) 0.6672(2) 0.0287(5) Uani d . 1 1
O O5 -0.2415(4) 0.9201(3) 0.2340(3) 0.0376(6) Uani d D 1 1
O OW1 0.2909(6) 0.1351(4) 0.0417(3) 0.0519(7) Uani d D 1 1
N N1 0.6216(4) 0.5468(3) 0.1247(3) 0.0283(5) Uani d . 1 1
H H1 0.6641 0.6415 0.0684 0.034 Uiso calc R 1 1
N N2 0.6448(5) 0.2761(4) 0.2602(3) 0.0333(6) Uani d . 1 1
N N3 0.4260(4) 0.3591(3) 0.2547(3) 0.0285(5) Uani d . 1 1
H H3 0.3130 0.3096 0.2989 0.034 Uiso calc R 1 1
C C1 0.4083(5) 0.5249(4) 0.1733(3) 0.0243(6) Uani d . 1 1
C C2 0.7569(6) 0.3954(5) 0.1792(4) 0.0335(7) Uani d . 1 1
H H2 0.9124 0.3785 0.1609 0.040 Uiso calc R 1 1
C C3 -0.0652(5) 0.9420(3) 0.5665(3) 0.0205(5) Uani d . 1 1
O O3 0.2238(3) 0.4587(3) 0.5331(2) 0.0244(4) Uani d . 1 1
C C4 0.4311(5) 0.4276(4) 0.5450(3) 0.0203(5) Uani d . 1 1
O O4 0.5387(4) 0.2902(3) 0.6223(3) 0.0324(5) Uani d . 1 1
H H4 -0.257(7) 1.023(2) 0.229(6) 0.082(19) Uiso d D 1 1
H H5 -0.364(4) 0.887(5) 0.273(6) 0.086(19) Uiso d D 1 1
H HW2 0.237(8) 0.089(6) 0.1253(18) 0.072(17) Uiso d D 1 1
H HW1 0.270(12) 0.076(7) -0.004(5) 0.13(3) Uiso d 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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cd1 O2 . 2_576 70.83(8) y
O1 Cd1 O3 . . 87.12(8) y
O2 Cd1 O3 2_576 . 127.38(8) ?
O1 Cd1 O5 . . 90.01(9) y
O2 Cd1 O5 2_576 . 76.08(9) ?
O3 Cd1 O5 . . 153.24(8) y
O1 Cd1 O4 . 2_666 102.59(9) ?
O2 Cd1 O4 2_576 2_666 71.42(8) ?
O3 Cd1 O4 . 2_666 67.73(8) y
O5 Cd1 O4 . 2_666 138.57(8) y
O1 Cd1 O3 . 2_566 78.97(8) ?
O2 Cd1 O3 2_576 2_566 142.39(8) ?
O3 Cd1 O3 . 2_566 71.16(8) y
O5 Cd1 O3 . 2_566 82.17(8) y
O4 Cd1 O3 2_666 2_566 138.69(8) ?
O1 Cd1 S1 . . 169.54(6) y
O2 Cd1 S1 2_576 . 108.16(6) ?
O3 Cd1 S1 . . 101.12(6) y
O5 Cd1 S1 . . 79.73(7) ?
O4 Cd1 S1 2_666 . 86.61(7) ?
O3 Cd1 S1 2_566 . 97.48(6) y
C1 S1 Cd1 . . 100.58(10) ?
C3 O1 Cd1 . . 118.45(18) ?
C3 O2 Cd1 . 2_576 115.75(18) ?
Cd1 O5 H4 . . 115(4) ?
Cd1 O5 H5 . . 109(4) ?
H4 O5 H5 . . 105.8(5) ?
HW2 OW1 HW1 . . 105.9(5) ?
C2 N1 C1 . . 108.3(3) ?
C2 N1 H1 . . 125.9 ?
C1 N1 H1 . . 125.9 ?
C2 N2 N3 . . 103.5(3) ?
C1 N3 N2 . . 112.4(3) ?
C1 N3 H3 . . 123.8 ?
N2 N3 H3 . . 123.8 ?
N3 C1 N1 . . 104.1(3) ?
N3 C1 S1 . . 127.7(2) ?
N1 C1 S1 . . 128.2(2) ?
N2 C2 N1 . . 111.8(3) ?
N2 C2 H2 . . 124.1 ?
N1 C2 H2 . . 124.1 ?
O2 C3 O1 . . 125.3(3) ?
O2 C3 C3 . 2_576 118.0(3) ?
O1 C3 C3 . 2_576 116.7(3) ?
C4 O3 Cd1 . . 119.76(18) ?
C4 O3 Cd1 . 2_566 130.91(19) ?
Cd1 O3 Cd1 . 2_566 108.84(8) ?
O4 C4 O3 . . 126.2(3) ?
O4 C4 C4 . 2_666 116.4(3) ?
O3 C4 C4 . 2_666 117.4(3) ?
C4 O4 Cd1 . 2_666 118.60(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 O1 . 2.296(2) y
Cd1 O2 2_576 2.377(2) y
Cd1 O3 . 2.386(2) y
Cd1 O5 . 2.422(3) y
Cd1 O4 2_666 2.438(2) y
Cd1 O3 2_566 2.441(2) y
Cd1 S1 . 2.5643(10) y
S1 C1 . 1.704(3) ?
O1 C3 . 1.263(3) ?
O2 C3 . 1.241(3) ?
O2 Cd1 2_576 2.377(2) ?
O5 H4 . 0.840(2) ?
O5 H5 . 0.840(2) ?
OW1 HW2 . 0.840(2) ?
OW1 HW1 . 0.840(2) ?
N1 C2 . 1.343(5) ?
N1 C1 . 1.345(4) ?
N1 H1 . 0.8600 ?
N2 C2 . 1.290(4) ?
N2 N3 . 1.371(4) ?
N3 C1 . 1.331(4) ?
N3 H3 . 0.8600 ?
C2 H2 . 0.9300 ?
C3 C3 2_576 1.559(5) ?
O3 C4 . 1.256(3) ?
O3 Cd1 2_566 2.441(2) ?
C4 O4 . 1.252(4) ?
C4 C4 2_666 1.553(5) ?
O4 Cd1 2_666 2.438(2) ?
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
N1 H1 OW1 2_665 0.86 1.86 2.712(4) 170
OW1 HW2 O2 2_566 0.840(2) 2.011(8) 2.842(4) 170(5)
N3 H3 O1 2_566 0.86 1.89 2.733(3) 165
O5 H5 O4 2_566 0.840(2) 1.92(2) 2.686(3) 152(4)
