#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/03/2210390.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2210390
loop_
_publ_author_name
'Zhang, Guo-Fang'
'Zhao, Shu-Min'
'She, Jiang-Bo'
'Ng, Seik Weng'
_publ_section_title
;Poly[[bis(μ₂-3,5-diamino-1,2,4-triazole)-κ²N²:N⁴;κ²N⁴:N²-μ₂-sulfato-κ²O:O'-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(μ₂-3,5-diamino-1,2,4-triazole)-
κ²N²:N⁴;κ²N⁴:N²-
μ₂-sulfato-κ²O:O'-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       'φ and ω'
_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/[σ²(Fo²)+(0.0603P)²+5.4574P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x+1/2, z+1/4'
'y, -x+1/2, z+1/4'
'-x, y, z+1/2'
'x, -y, z+1/2'
'y+1/2, x, z+1/4'
'-y+1/2, -x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'y+1/2, -x+1, z+3/4'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
'y+1, x+1/2, z+3/4'
'-y+1, -x+1/2, z+3/4'
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
Cd Cd1 0.24126(5) 0.23814(4) 0.50001(4) 0.0179(2) Uani d . 1
S S1 0.24640(10) 0.29300(10) 0.62710(10) 0.0276(3) Uani d . 1
O O1 0.2333(4) 0.2326(4) 0.5840(3) 0.0280(10) Uani d . 1
O O2 0.2256(5) 0.2324(4) 0.6687(3) 0.0390(10) Uani d . 1
O O3 0.1752(3) 0.3759(3) 0.6254(2) 0.0540(10) Uani d . 1
O O4 0.3505(3) 0.3288(4) 0.6282(2) 0.0510(10) Uani d . 1
O O1w 0.5000 0.0000 0.6683(4) 0.051(3) Uani d S 1
O O2w 0.0000 0.0000 0.6695(4) 0.059(3) Uani d S 1
N N1 0.4108(3) 0.1944(3) 0.5118(2) 0.0230(10) Uani d . 1
N N2 0.4059(3) 0.0937(3) 0.5812(2) 0.0370(10) Uani d . 1
N N3 0.5514(3) 0.1483(3) 0.5441(2) 0.0280(10) Uani d . 1
N N4 0.5772(3) 0.2043(3) 0.5043(2) 0.0240(10) Uani d . 1
N N5 0.4773(3) 0.2861(4) 0.4468(2) 0.0340(10) Uani d . 1
N N6 0.1928(3) 0.0716(3) 0.5087(2) 0.0230(10) Uani d . 1
N N7 0.0918(4) 0.0797(3) 0.5799(2) 0.0420(10) Uani d . 1
N N8 0.1442(3) -0.0685(3) 0.5419(2) 0.0290(10) Uani d . 1
H H8 0.1141 -0.1086 0.5603 0.035 Uiso calc R 1
N N9 0.2042(3) -0.0955(3) 0.5033(2) 0.0270(10) Uani d . 1
N N10 0.2876(4) 0.0022(4) 0.4452(2) 0.0360(10) Uani d . 1
C C1 0.4524(3) 0.1442(3) 0.5477(2) 0.0240(10) Uani d . 1
C C2 0.4898(4) 0.2293(4) 0.4867(2) 0.0220(10) Uani d . 1
C C3 0.1417(3) 0.0312(3) 0.5450(2) 0.0230(10) Uani d . 1
C C4 0.2294(4) -0.0087(4) 0.4849(2) 0.0240(10) Uani d . 1
H H1w 0.4517 -0.0181 0.6856 0.062 Uiso d . 1
H H2w -0.0061 0.0514 0.6868 0.071 Uiso d . 1
H H2a 0.3427 0.0909 0.5812 0.044 Uiso calc R 1
H H2b 0.4389 0.0640 0.6028 0.044 Uiso calc R 1
H H3 0.5922 0.1209 0.5632 0.033 Uiso calc R 1
H H5a 0.5278 0.3077 0.4317 0.040 Uiso calc R 1
H H5b 0.4191 0.3001 0.4371 0.040 Uiso calc R 1
H H7a 0.0603 0.0470 0.6011 0.051 Uiso calc R 1
H H7b 0.0919 0.1429 0.5807 0.051 Uiso calc R 1
H H10a 0.3099 -0.0489 0.4308 0.043 Uiso calc R 1
H H10b 0.3015 0.0600 0.4349 0.043 Uiso calc R 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'
H H 0.0000 0.0000 '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'
Cd Cd -0.8075 1.2024 '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 . 11_544 171.3(2) yes
O1 Cd1 N1 . . 84.1(2) yes
O1 Cd1 N4 . 14_454 85.2(2) yes
O1 Cd1 N6 . . 81.6(2) yes
O1 Cd1 N9 . 13_554 90.3(2) yes
O2 Cd1 N1 11_544 . 88.4(2) yes
O2 Cd1 N4 11_544 14_454 102.6(2) yes
O2 Cd1 N6 11_544 . 94.3(2) yes
O2 Cd1 N9 11_544 13_554 93.5(2) yes
N1 Cd1 N4 . 14_454 168.1(2) yes
N1 Cd1 N6 . . 90.90(10) yes
N1 Cd1 N9 . 13_554 86.10(10) yes
N4 Cd1 N6 14_454 . 92.80(10) yes
N4 Cd1 N9 14_454 13_554 88.70(10) yes
N6 Cd1 N9 . 13_554 171.6(2) yes
O2 S1 O1 . . 109.1(3) ?
O2 S1 O3 . . 109.1(3) ?
O1 S1 O3 . . 108.4(3) ?
O2 S1 O4 . . 110.4(3) ?
O1 S1 O4 . . 108.1(3) ?
O3 S1 O4 . . 111.6(2) ?
S1 O1 Cd1 . . 143.0(4) ?
S1 O2 Cd1 . 4 133.8(4) ?
C1 N1 C2 . . 103.6(4) ?
C1 N1 Cd1 . . 129.2(3) ?
C2 N1 Cd1 . . 126.4(3) ?
C1 N3 N4 . . 109.4(4) ?
C2 N4 N3 . . 102.4(4) ?
C2 N4 Cd1 . 14_554 137.5(4) ?
N3 N4 Cd1 . 14_554 117.1(3) ?
C3 N6 C4 . . 103.5(4) ?
C3 N6 Cd1 . . 127.4(3) ?
C4 N6 Cd1 . . 127.4(3) ?
C3 N8 N9 . . 109.1(4) ?
C4 N9 N8 . . 102.6(4) ?
C4 N9 Cd1 . 13_544 138.2(4) ?
N8 N9 Cd1 . 13_544 117.3(3) ?
N2 C1 N1 . . 126.7(4) ?
N2 C1 N3 . . 123.3(4) ?
N1 C1 N3 . . 109.9(4) ?
N4 C2 N1 . . 114.7(5) ?
N4 C2 N5 . . 123.9(5) ?
N1 C2 N5 . . 121.4(5) ?
N8 C3 N6 . . 109.9(4) ?
N8 C3 N7 . . 122.8(5) ?
N6 C3 N7 . . 127.3(4) ?
N9 C4 N6 . . 114.8(5) ?
N9 C4 N10 . . 123.9(5) ?
N6 C4 N10 . . 121.3(5) ?
C1 N2 H2a . . 120.0 ?
C1 N2 H2b . . 120.0 ?
H2a N2 H2b . . 120.0 ?
C1 N3 H3 . . 125.3 ?
N4 N3 H3 . . 125.3 ?
C2 N5 H5a . . 120.0 ?
C2 N5 H5b . . 120.0 ?
H5a N5 H5b . . 120.0 ?
C3 N7 H7a . . 120.0 ?
C3 N7 H7b . . 120.0 ?
H7a N7 H7b . . 120.0 ?
C3 N8 H8 . . 125.5 ?
N9 N8 H8 . . 125.5 ?
C4 N10 H10a . . 120.0 ?
C4 N10 H10b . . 120.0 ?
H10a N10 H10b . . 120.0 ?
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 . 2.354(7) yes
Cd1 O2 11_544 2.308(7) yes
Cd1 N1 . 2.377(4) yes
Cd1 N4 14_454 2.341(4) yes
Cd1 N6 . 2.344(4) yes
Cd1 N9 13_554 2.355(4) yes
S1 O1 . 1.463(7) ?
S1 O2 . 1.449(7) ?
S1 O3 . 1.471(4) ?
S1 O4 . 1.481(4) ?
N1 C1 . 1.334(6) ?
N1 C2 . 1.357(7) ?
N2 C1 . 1.315(7) ?
N3 C1 . 1.335(6) ?
N3 N4 . 1.390(6) ?
N4 C2 . 1.317(7) ?
N5 C2 . 1.363(7) ?
N6 C3 . 1.343(6) ?
N6 C4 . 1.360(7) ?
N7 C3 . 1.353(7) ?
N8 C3 . 1.343(6) ?
N8 N9 . 1.395(6) ?
N9 C4 . 1.320(7) ?
N10 C4 . 1.367(7) ?
O1w H1w . 0.85 ?
O2w H2w . 0.85 ?
N2 H2a . 0.85 ?
N2 H2b . 0.85 ?
N3 H3 . 0.85 ?
N5 H5a . 0.85 ?
N5 H5b . 0.85 ?
N7 H7a . 0.85 ?
N7 H7b . 0.85 ?
N8 H8 . 0.85 ?
N10 H10a . 0.85 ?
N10 H10b . 0.85 ?
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
_geom_hbond_publ_flag
N2 H2a O1 . 0.85 2.41 2.979(6) 125 yes
N2 H2b O1w . 0.85 2.18 3.020(10) 168 yes
N3 H3 O3 14_554 0.85 2.07 2.837(6) 150 yes
N5 H5a O3 16_554 0.85 2.05 2.857(6) 157 yes
N5 H5b O2 11_544 0.85 2.33 3.039(7) 142 yes
N7 H7a O2w . 0.85 2.17 2.990(10) 162 yes
N7 H7b O1 . 0.85 2.25 2.803(8) 123 yes
N8 H8 O4 13_544 0.85 2.13 2.783(6) 133 yes
N10 H10a O4 15_444 0.85 2.02 2.826(6) 159 yes
N10 H10b O2 11_544 0.85 2.32 3.106(9) 154 yes
O1w H1w N5 4 0.85 2.31 3.000(5) 138 yes
O2w H2w N10 4 0.85 2.18 2.946(6) 150 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O2 S1 O1 Cd1 . . 179.4(5)
O3 S1 O1 Cd1 . . 60.7(5)
O4 S1 O1 Cd1 . . -60.5(5)
N4 Cd1 O1 S1 14_454 . -85.7(5)
N6 Cd1 O1 S1 . . -179.2(5)
N9 Cd1 O1 S1 13_554 . 3.0(5)
N1 Cd1 O1 S1 . . 89.0(5)
O1 S1 O2 Cd1 . 4 174.4(4)
O3 S1 O2 Cd1 . 4 -67.3(6)
O4 S1 O2 Cd1 . 4 55.7(6)
O2 Cd1 N1 C1 11_544 . -148.4(4)
N4 Cd1 N1 C1 14_454 . 53.9(9)
N6 Cd1 N1 C1 . . -54.1(4)
O1 Cd1 N1 C1 . . 27.3(4)
N9 Cd1 N1 C1 13_554 . 118.1(4)
O2 Cd1 N1 C2 11_544 . 43.1(4)
N4 Cd1 N1 C2 14_454 . -114.7(7)
N6 Cd1 N1 C2 . . 137.3(4)
O1 Cd1 N1 C2 . . -141.2(4)
N9 Cd1 N1 C2 13_554 . -50.5(4)
C1 N3 N4 C2 . . -0.3(5)
C1 N3 N4 Cd1 . 14_554 163.5(3)
O2 Cd1 N6 C3 11_544 . -161.2(4)
N4 Cd1 N6 C3 14_454 . -58.3(4)
O1 Cd1 N6 C3 . . 26.4(4)
N9 Cd1 N6 C3 13_554 . 41.7(12)
N1 Cd1 N6 C3 . . 110.3(4)
O2 Cd1 N6 C4 11_544 . 36.0(5)
N4 Cd1 N6 C4 14_454 . 138.9(4)
O1 Cd1 N6 C4 . . -136.3(5)
N1 Cd1 N6 C4 . . -52.4(5)
C3 N8 N9 C4 . . -2.9(5)
C3 N8 N9 Cd1 . 13_544 164.1(3)
C2 N1 C1 N2 . . -177.7(5)
Cd1 N1 C1 N2 . . 11.8(7)
C2 N1 C1 N3 . . -0.4(5)
Cd1 N1 C1 N3 . . -171.0(3)
N4 N3 C1 N2 . . 177.8(5)
N4 N3 C1 N1 . . 0.5(6)
N3 N4 C2 N1 . . 0.1(6)
Cd1 N4 C2 N1 14_554 . -158.4(4)
N3 N4 C2 N5 . . 179.6(5)
Cd1 N4 C2 N5 14_554 . 21.2(9)
C1 N1 C2 N4 . . 0.2(6)
Cd1 N1 C2 N4 . . 171.1(3)
C1 N1 C2 N5 . . -179.3(5)
Cd1 N1 C2 N5 . . -8.5(7)
N9 N8 C3 N6 . . 3.5(6)
N9 N8 C3 N7 . . -177.9(5)
C4 N6 C3 N8 . . -2.5(5)
Cd1 N6 C3 N8 . . -168.4(3)
C4 N6 C3 N7 . . 179.0(5)
Cd1 N6 C3 N7 . . 13.0(7)
N8 N9 C4 N6 . . 1.4(6)
Cd1 N9 C4 N6 13_544 . -161.2(4)
N8 N9 C4 N10 . . -178.8(5)
Cd1 N9 C4 N10 13_544 . 18.6(9)
C3 N6 C4 N9 . . 0.6(6)
Cd1 N6 C4 N9 . . 166.6(3)
C3 N6 C4 N10 . . -179.2(5)
Cd1 N6 C4 N10 . . -13.3(8)
