#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/61/2216191.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_2216191
loop_
_publ_author_name
'Shu-Guang Zhang'
'Yun-Long Feng'
'Hong Su'
_publ_section_title
;
 Hexaaquacadmium(II)
 bis{[1-(4-hydroxyphenyl)-1H-tetrazol-5-ylsulfanyl]acetate}
;
_journal_coeditor_code           AT2446
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2907
_journal_page_last               m2907
_journal_paper_doi               10.1107/S1600536807053081
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (H2 O)6] (C9 H7 N4 O3 S)2'
_chemical_formula_moiety         'Cd H12 O6 2+ , 2C9 H7 N4 O3 S -'
_chemical_formula_sum            'C18 H26 Cd N8 O12 S2'
_chemical_formula_weight         722.99
_chemical_name_systematic
;Hexaaquacadmium(II)
 bis{[1-(4-hydroxyphenyl)-1H-tetrazol-5-ylsulfanyl]acetate}
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.2700(10)
_cell_angle_beta                 97.0130(10)
_cell_angle_gamma                105.3530(10)
_cell_formula_units_Z            1
_cell_length_a                   6.6872(2)
_cell_length_b                   7.1478(2)
_cell_length_c                   15.0725(5)
_cell_measurement_reflns_used    3100
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.61
_cell_measurement_theta_min      2.77
_cell_volume                     677.76(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  'SHELXTL (Bruker, 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10159
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.489
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3099
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0457P)²+0.2797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                3009
_reflns_number_total             3099
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2446.cif
_cod_data_source_block           I
_cod_database_code               2216191
_cod_database_fobs_code          2216191
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.5000 0.0000 0.0000 0.03204(8) Uani d S 1
S S1 0.60568(7) 0.61474(8) 0.29716(3) 0.03853(12) Uani d . 1
O O1 1.1690(2) 0.7681(3) 0.72338(9) 0.0452(4) Uani d . 1
H H1B 1.0600 0.7148 0.7407 0.068 Uiso calc R 1
O O1W 0.5334(2) -0.0704(3) -0.14842(10) 0.0492(4) Uani d D 1
H H1WA 0.629(4) -0.016(5) -0.174(2) 0.088(12) Uiso d D 1
H H1WB 0.427(3) -0.120(4) -0.1879(16) 0.055(8) Uiso d D 1
O O2 0.1602(2) 0.4141(2) 0.08721(10) 0.0419(3) Uani d . 1
O O2W 0.7407(2) 0.3043(2) 0.02541(11) 0.0455(4) Uani d D 1
H H2WA 0.862(3) 0.319(5) 0.049(2) 0.084(11) Uiso d D 1
H H2WB 0.753(5) 0.375(4) -0.0139(17) 0.064(9) Uiso d D 1
O O3 0.1891(2) 0.4057(3) 0.23510(11) 0.0554(5) Uani d . 1
O O3W 0.2335(3) 0.1271(3) -0.04036(11) 0.0503(4) Uani d D 1
H H3WA 0.196(5) 0.150(5) -0.0907(12) 0.072(10) Uiso d D 1
H H3WB 0.216(5) 0.213(4) -0.0029(15) 0.068(9) Uiso d D 1
N N1 1.0318(2) 0.7871(2) 0.35349(10) 0.0315(3) Uani d . 1
N N2 1.2008(2) 0.8777(3) 0.31828(12) 0.0393(4) Uani d . 1
N N3 1.1337(3) 0.8776(3) 0.23480(12) 0.0420(4) Uani d . 1
N N4 0.9232(2) 0.7909(3) 0.21196(11) 0.0371(4) Uani d . 1
C C1 1.1286(3) 0.7665(3) 0.63276(12) 0.0333(4) Uani d . 1
C C2 1.2963(3) 0.8031(4) 0.58578(14) 0.0421(5) Uani d . 1
H H2 1.4325 0.8273 0.6165 0.050 Uiso calc R 1
C C3 1.2626(3) 0.8040(3) 0.49351(14) 0.0388(4) Uani d . 1
H H3 1.3755 0.8259 0.4621 0.047 Uiso calc R 1
C C4 1.0596(3) 0.7721(3) 0.44788(12) 0.0300(3) Uani d . 1
C C5 0.8922(3) 0.7356(3) 0.49449(13) 0.0366(4) Uani d . 1
H H5 0.7563 0.7149 0.4641 0.044 Uiso calc R 1
C C6 0.9259(3) 0.7297(3) 0.58611(13) 0.0364(4) Uani d . 1
H H6 0.8121 0.7010 0.6168 0.044 Uiso calc R 1
C C7 0.8611(3) 0.7346(3) 0.28689(12) 0.0312(4) Uani d . 1
C C8 0.4890(3) 0.5720(3) 0.17878(12) 0.0347(4) Uani d . 1
H H8A 0.4992 0.6971 0.1591 0.042 Uiso calc R 1
H H8B 0.5633 0.5002 0.1418 0.042 Uiso calc R 1
C C9 0.2594(3) 0.4531(3) 0.16719(13) 0.0334(4) Uani d . 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'
Cd Cd -0.8075 1.2024 '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'
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
O3W Cd1 O3W 2_655 . 180.00(8) y
O3W Cd1 O1W 2_655 2_655 90.08(6) y
O3W Cd1 O1W . 2_655 89.92(6) y
O3W Cd1 O1W 2_655 . 89.92(6) y
O3W Cd1 O1W . . 90.08(6) y
O1W Cd1 O1W 2_655 . 180.00(8) y
O3W Cd1 O2W 2_655 . 88.40(7) y
O3W Cd1 O2W . . 91.60(7) y
O1W Cd1 O2W 2_655 . 86.15(6) y
O1W Cd1 O2W . . 93.85(6) y
O3W Cd1 O2W 2_655 2_655 91.60(7) y
O3W Cd1 O2W . 2_655 88.40(7) y
O1W Cd1 O2W 2_655 2_655 93.85(6) y
O1W Cd1 O2W . 2_655 86.15(6) y
O2W Cd1 O2W . 2_655 180.00(6) y
C7 S1 C8 . . 97.94(9) ?
C1 O1 H1B . . 109.5 ?
Cd1 O1W H1WA . . 128(2) ?
Cd1 O1W H1WB . . 119.9(18) ?
H1WA O1W H1WB . . 107(2) ?
Cd1 O2W H2WA . . 120(2) ?
Cd1 O2W H2WB . . 122(2) ?
H2WA O2W H2WB . . 104(2) ?
Cd1 O3W H3WA . . 127(2) ?
Cd1 O3W H3WB . . 117(2) ?
H3WA O3W H3WB . . 107(2) ?
C7 N1 N2 . . 107.85(15) ?
C7 N1 C4 . . 133.22(15) ?
N2 N1 C4 . . 118.86(14) ?
N3 N2 N1 . . 106.68(15) ?
N2 N3 N4 . . 111.70(16) ?
C7 N4 N3 . . 105.59(15) ?
O1 C1 C2 . . 118.48(16) ?
O1 C1 C6 . . 122.23(17) ?
C2 C1 C6 . . 119.29(18) ?
C3 C2 C1 . . 120.47(17) ?
C3 C2 H2 . . 119.8 ?
C1 C2 H2 . . 119.8 ?
C2 C3 C4 . . 119.81(17) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C5 C4 C3 . . 119.86(17) ?
C5 C4 N1 . . 121.75(15) ?
C3 C4 N1 . . 118.33(16) ?
C6 C5 C4 . . 120.16(16) ?
C6 C5 H5 . . 119.9 ?
C4 C5 H5 . . 119.9 ?
C5 C6 C1 . . 120.37(17) ?
C5 C6 H6 . . 119.8 ?
C1 C6 H6 . . 119.8 ?
N4 C7 N1 . . 108.17(15) ?
N4 C7 S1 . . 125.73(14) ?
N1 C7 S1 . . 126.10(14) ?
C9 C8 S1 . . 108.98(12) ?
C9 C8 H8A . . 109.9 ?
S1 C8 H8A . . 109.9 ?
C9 C8 H8B . . 109.9 ?
S1 C8 H8B . . 109.9 ?
H8A C8 H8B . . 108.3 ?
O3 C9 O2 . . 126.70(18) ?
O3 C9 C8 . . 118.25(16) ?
O2 C9 C8 . . 115.05(16) ?
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 O3W 2_655 2.2635(15) y
Cd1 O3W . 2.2635(15) y
Cd1 O1W 2_655 2.2727(15) y
Cd1 O1W . 2.2727(15) y
Cd1 O2W . 2.2857(15) y
Cd1 O2W 2_655 2.2857(15) y
S1 C7 . 1.7327(18) ?
S1 C8 . 1.8064(18) ?
O1 C1 . 1.358(2) ?
O1 H1B . 0.8200 ?
O1W H1WA . 0.823(17) ?
O1W H1WB . 0.830(16) ?
O2 C9 . 1.258(2) ?
O2W H2WA . 0.820(17) ?
O2W H2WB . 0.829(17) ?
O3 C9 . 1.231(2) ?
O3W H3WA . 0.821(17) ?
O3W H3WB . 0.815(17) ?
N1 C7 . 1.355(2) ?
N1 N2 . 1.355(2) ?
N1 C4 . 1.435(2) ?
N2 N3 . 1.283(2) ?
N3 N4 . 1.357(2) ?
N4 C7 . 1.329(2) ?
C1 C2 . 1.385(3) ?
C1 C6 . 1.388(2) ?
C2 C3 . 1.383(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.389(2) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.380(2) ?
C5 C6 . 1.380(3) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C8 C9 . 1.520(2) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
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
O1 H1B O3 2_666 0.82 1.77 2.586(2) 173.5
O1W H1WB O1 1_444 0.830(16) 1.949(17) 2.779(2) 177(3)
O2W H2WA O2 1_655 0.820(17) 1.91(2) 2.709(2) 164(3)
O2W H2WB O2 2_665 0.829(17) 2.002(19) 2.815(2) 167(3)
O3W H3WA N4 2_665 0.821(17) 2.051(18) 2.869(2) 174(3)
O3W H3WB O2 . 0.815(17) 1.974(17) 2.788(2) 178(3)
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
C7 N1 N2 N3 -0.4(2)
C4 N1 N2 N3 -177.88(17)
N1 N2 N3 N4 0.5(2)
N2 N3 N4 C7 -0.4(2)
O1 C1 C2 C3 -179.7(2)
C6 C1 C2 C3 0.3(3)
C1 C2 C3 C4 1.4(3)
C2 C3 C4 C5 -1.3(3)
C2 C3 C4 N1 175.88(19)
C7 N1 C4 C5 -15.7(3)
N2 N1 C4 C5 160.95(19)
C7 N1 C4 C3 167.1(2)
N2 N1 C4 C3 -16.2(3)
C3 C4 C5 C6 -0.4(3)
N1 C4 C5 C6 -177.47(18)
C4 C5 C6 C1 2.0(3)
O1 C1 C6 C5 177.98(19)
C2 C1 C6 C5 -2.0(3)
N3 N4 C7 N1 0.1(2)
N3 N4 C7 S1 -179.91(15)
N2 N1 C7 N4 0.2(2)
C4 N1 C7 N4 177.15(18)
N2 N1 C7 S1 -179.80(14)
C4 N1 C7 S1 -2.9(3)
C8 S1 C7 N4 7.35(19)
C8 S1 C7 N1 -172.63(17)
C7 S1 C8 C9 176.39(14)
S1 C8 C9 O3 0.1(2)
S1 C8 C9 O2 179.79(15)
