Poly[[bis(μ~2~-3,5-diamino-1,2,4-triazole)-κ^2^<i>N</i>^2^:<i>N</i>^4^;κ^2^<i>N</i>^4^:<i>N</i>^2^-μ~2~-sulfato-κ^2^<i>O</i>:<i>O</i>'-cadmium(II)] monohydrate]
Zhang, Guo-Fang; Zhao, Shu-Min; She, Jiang-Bo; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m2148–m2150; doi:10.1107/S1600536806029096

data_2210390
_publ_section_title
;Poly[[bis(\m~2~-3,5-diamino-1,2,4-triazole)-\k^2^<i>N</i>^2^:<i>N</i>^4^;\k^2^<i>N</i>^4^:<i>N</i>^2^-\m~2~-sulfato-\k^2^<i>O</i>:<i>O</i>'-cadmium(II)]
 monohydrate]
;
_journal_coeditor_code           TK2060
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2148
_journal_page_last               m2150
_journal_paper_doi               10.1107/S1600536806029096
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (S O4) (C2 H5 N5)2], H2 O'
_chemical_formula_moiety         'C4 H10 Cd N10 O4 S, H2 O'
_chemical_formula_sum            'C4 H12 Cd N10 O5 S'
_chemical_formula_weight         424.70
_chemical_name_systematic
;
Poly[[bis(\m~2~-3,5-diamino-1,2,4-triazole)-
\k^2^<i>N</i>^2^:<i>N</i>^4^;\k^2^<i>N</i>^4^:<i>N</i>^2^-
\m~2~-sulfato-\k^2^<i>O</i>:<i>O</i>'-cadmium(II)] monohydrate]
;
_space_group_IT_number           110
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_space_group_name_H-M   'I 41 c d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.4460(10)
_cell_length_b                   13.446
_cell_length_c                   27.980(2)
_cell_measurement_reflns_used    4515
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.9
_cell_volume                     5058.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX-II area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.029
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            11734
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.937
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.06
_refine_diff_density_min         -1.10
_refine_ls_abs_structure_details 'Flack (1983), 986 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2121
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.032
_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^)+(0.0603P)^2^+5.4574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.082
_refine_ls_wR_factor_ref         0.085
_reflns_number_gt                1966
_reflns_number_total             2121
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2060.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5058.5(5)
_cod_original_sg_symbol_H-M      'I 41 cd'
_cod_database_code               2210390
_cod_database_fobs_code          2210390