A new cadmium coordination polymer based on 4-amino-4<i>H</i>-1,2,4-triazole
Said, Maha; Boughzala, Habib; Acta Crystallographica Section E 74 (2018) 147–150; doi:10.1107/S2056989018000464

data_2242308
_publ_section_title
;
 A new cadmium coordination polymer based on
 4-amino-4<i>H</i>-1,2,4-triazole
;
_journal_coeditor_code           XI2006
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              147
_journal_page_last               150
_journal_paper_doi               10.1107/S2056989018000464
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '(C2 H5 N4)2 [Cd3 Cl8 (C2 H4 N4)2], 2H2 O'
_chemical_formula_moiety         '2(C2 H5 N4 +), C4 H8 Cd3 Cl8 N8 2-, 2(H2 O)'
_chemical_formula_sum            'C8 H22 Cd3 Cl8 N16 O2'
_chemical_formula_weight         995.21
_chemical_name_systematic
;Poly[bis(4-amino-4<i>H</i>-1,2,4-triazolium)
[bis(\m~2~-4-amino-4<i>H</i>-1,2,4-triazole-\k^2^<i>N</i>^1^:<i>N</i>^2^)tetra-\m~2~-chlorido-tetrachloridotricadmium(II)] dihydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.12(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.685(3)
_cell_length_b                   15.498(3)
_cell_length_c                   7.375(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1438.7(6)
_computing_cell_refinement
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_collection
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\t scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3670
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.964
_diffrn_reflns_theta_min         2.084
_diffrn_standards_decay_%        8
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.982
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.7987
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.298
_exptl_crystal_description       prism
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.579
_refine_diff_density_min         -1.988
_refine_ls_extinction_coef       0.0041(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3136
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0848P)^2^+1.0345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                2654
_reflns_number_total             3136
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xi2006sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1438.6(6)
_cod_database_code               2242308
_shelx_hkl_checksum              4171
_shelx_res_checksum              62339
_cod_database_fobs_code 2242308