The coordination polymer poly[[aqua(μ-oxalato)[1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione]cadmium(II)] monohydrate]
Liang, Qian; Wang, Yu-Lin; Zhao, Yan; Cao, Gao-Juan; Acta Crystallographica Section C 70 (2014) 182–184; doi:10.1107/S2053229614000102

data_2019380
_publ_section_title
;
 The coordination polymer
 poly[[aqua(\m-oxalato)[1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-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(\m-oxalato)[1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-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/[\s^2^(Fo^2^)+(0.0243P)^2^+0.6450P] where P=(Fo^2^+2Fc^2^)/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>2\s(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