A simple hydrated salt with a complex hydrogen-bonding network: tetrakis(5-amino-3-carboxy-4H-1,2,4-triazol-1-ium) hexachloridocadmate(II) tetrahydrate.
Bouchene, Rafika; Bouacida, Sofiane; Berrah, Fadila; Roisnel, Thierry; Acta crystallographica. Section C, Structural chemistry 70 (2014) 672–676; doi:10.1107/S2053229614012819

data_2311806
_publ_section_title
;
 A simple hydrated salt with a complex hydrogen-bonding network:
 tetrakis(5-amino-3-carboxy-4H-1,2,4-triazol-1-ium)
 hexachloridocadmate(II) tetrahydrate.
;
_journal_coeditor_code           KU3133
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              672
_journal_page_last               676
_journal_paper_doi               10.1107/S2053229614012819
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '4C3 H5 N4 O2 + , Cd Cl6 4- , 4H2 O'
_chemical_formula_moiety         '4(C3 H5 N4 O2 +), Cd Cl6 4-, 4(H2 O)'
_chemical_formula_sum            'C12 H28 Cd Cl6 N16 O12'
_chemical_formula_weight         913.61
_chemical_name_systematic
;
Tetrakis(5-amino-3-carboxy-4<i>H</i>-1,2,4-triazol-1-ium)
hexachloridocadmate(II) tetrahydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                109.352(2)
_cell_angle_beta                 110.768(2)
_cell_angle_gamma                96.643(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4373(4)
_cell_length_b                   9.5334(4)
_cell_length_c                   10.4848(5)
_cell_measurement_reflns_used    6410
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.39
_cell_volume                     802.59(6)
_computing_cell_refinement       'APEX2 (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        'APEX2 (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9881
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.990
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3565
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0262
_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/[\s^2^(Fo^2^)+(0.0383P)^2^+0.4658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                3334
_reflns_number_total             3565
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3133sup1.cif
_cod_data_source_block           I
_cod_database_code               2311806