#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/81/2218132.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_2218132
loop_
_publ_author_name
'Tai, Xi-Shi'
'Xu, Jun'
'Feng, Yi-Min'
'Liang, Zu-Pei'
_publ_section_title
;
 Hexaaquacadmium(II) bis[4-(2-hydroxybenzylideneamino)benzenesulfonate]
 dihydrate
;
_journal_coeditor_code           HB2722
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m694
_journal_paper_doi               10.1107/S1600536808010878
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (H2 O)6] (C13 H10 N O4 S)2, 2H2 O'
_chemical_formula_moiety         'Cd H12 O6 2+, 2(C13 H10 N O4 S -), 2(H2 O)'
_chemical_formula_sum            'C26 H36 Cd N2 O16 S2'
_chemical_formula_weight         809.09
_chemical_name_systematic
;Hexaaquacadmium(II) bis[4-(2-hydroxybenzylideneamino)benzenesulfonate]
 dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.226(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.464(2)
_cell_length_b                   6.1488(8)
_cell_length_c                   14.5701(12)
_cell_measurement_reflns_used    4564
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.57
_cell_volume                     1652.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7936
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.596
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0278
_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)+(0.0376P)²+0.6281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                2447
_reflns_number_total             2904
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2722.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218132
_cod_database_fobs_code          2218132
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.5000 0.5000 0.03115(11) Uani d S 1
N N1 0.00853(11) 0.8935(4) 0.61988(16) 0.0392(5) Uani d . 1
O O1 0.35962(10) 0.9727(3) 0.59697(14) 0.0419(5) Uani d . 1
O O2 0.34686(10) 0.9949(3) 0.76142(14) 0.0424(5) Uani d . 1
O O3 0.33264(10) 1.3176(3) 0.66883(14) 0.0425(5) Uani d . 1
O O4 -0.09042(11) 0.6152(4) 0.56383(17) 0.0655(7) Uani d . 1
H H4 -0.0493 0.6618 0.5742 0.098 Uiso calc R 1
O O5 0.50034(11) 0.1696(3) 0.56929(14) 0.0472(5) Uani d . 1
H H5A 0.4573 0.1274 0.5779 0.057 Uiso d R 1
H H5B 0.5235 0.1750 0.6208 0.057 Uiso d R 1
O O6 0.46644(10) 0.3400(3) 0.36324(12) 0.0425(5) Uani d . 1
H H6A 0.4997 0.3570 0.3251 0.051 Uiso d R 1
H H6B 0.4279 0.3987 0.3412 0.051 Uiso d R 1
O O7 0.38005(10) 0.5588(3) 0.52336(13) 0.0415(5) Uani d . 1
H H7A 0.3745 0.6886 0.5418 0.050 Uiso d R 1
H H7B 0.3663 0.4736 0.5652 0.050 Uiso d R 1
O O8 0.42645(10) 0.6168(3) 0.76420(13) 0.0462(5) Uani d . 1
H H8A 0.4035 0.7366 0.7646 0.055 Uiso d R 1
H H8B 0.4000 0.5230 0.7362 0.055 Uiso d R 1
S S1 0.32404(3) 1.08214(11) 0.67158(5) 0.03098(16) Uani d . 1
C C1 0.23015(14) 1.0294(4) 0.65692(18) 0.0296(6) Uani d . 1
C C2 0.18127(14) 1.1822(5) 0.6840(2) 0.0463(8) Uani d . 1
H H2 0.1976 1.3125 0.7098 0.056 Uiso calc R 1
C C3 0.10786(15) 1.1428(5) 0.6730(2) 0.0523(9) Uani d . 1
H H3 0.0749 1.2470 0.6912 0.063 Uiso calc R 1
C C4 0.08304(14) 0.9485(5) 0.63495(19) 0.0343(6) Uani d . 1
C C5 0.13250(15) 0.7954(5) 0.6086(2) 0.0447(7) Uani d . 1
H H5 0.1163 0.6647 0.5830 0.054 Uiso calc R 1
C C6 0.20627(14) 0.8343(5) 0.6199(2) 0.0440(7) Uani d . 1
H H6 0.2395 0.7296 0.6027 0.053 Uiso calc R 1
C C7 -0.04225(15) 1.0304(5) 0.6320(2) 0.0406(7) Uani d . 1
H H7 -0.0302 1.1709 0.6507 0.049 Uiso calc R 1
C C8 -0.11807(14) 0.9738(4) 0.61762(19) 0.0368(7) Uani d . 1
C C9 -0.13909(15) 0.7700(5) 0.5839(2) 0.0437(7) Uani d . 1
C C10 -0.21291(15) 0.7219(5) 0.5712(2) 0.0522(8) Uani d . 1
H H10 -0.2273 0.5861 0.5491 0.063 Uiso calc R 1
C C11 -0.26382(16) 0.8743(6) 0.5911(2) 0.0521(8) Uani d . 1
H H11 -0.3127 0.8403 0.5826 0.063 Uiso calc R 1
C C12 -0.24418(16) 1.0779(6) 0.6235(2) 0.0529(8) Uani d . 1
H H12 -0.2793 1.1808 0.6361 0.064 Uiso calc R 1
C C13 -0.17160(15) 1.1260(5) 0.6369(2) 0.0464(7) Uani d . 1
H H13 -0.1580 1.2623 0.6592 0.056 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'
Cd Cd -0.8075 1.2024 '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
O5 Cd1 O5 . 3_666 180.0
O5 Cd1 O7 . . 93.52(7)
O5 Cd1 O7 3_666 . 86.48(7)
O5 Cd1 O7 . 3_666 86.48(7)
O5 Cd1 O7 3_666 3_666 93.52(7)
O7 Cd1 O7 . 3_666 180.0
O5 Cd1 O6 . 3_666 90.09(7)
O5 Cd1 O6 3_666 3_666 89.91(7)
O7 Cd1 O6 . 3_666 91.93(7)
O7 Cd1 O6 3_666 3_666 88.07(7)
O5 Cd1 O6 . . 89.91(7)
O5 Cd1 O6 3_666 . 90.09(7)
O7 Cd1 O6 . . 88.07(7)
O7 Cd1 O6 3_666 . 91.93(7)
O6 Cd1 O6 3_666 . 180.0
C7 N1 C4 . . 122.1(2)
C9 O4 H4 . . 109.5
Cd1 O5 H5A . . 110.6
Cd1 O5 H5B . . 110.5
H5A O5 H5B . . 108.8
Cd1 O6 H6A . . 109.8
Cd1 O6 H6B . . 110.0
H6A O6 H6B . . 108.4
Cd1 O7 H7A . . 109.0
Cd1 O7 H7B . . 109.2
H7A O7 H7B . . 107.9
H8A O8 H8B . . 108.3
O1 S1 O3 . . 112.68(12)
O1 S1 O2 . . 112.09(12)
O3 S1 O2 . . 111.19(12)
O1 S1 C1 . . 107.08(12)
O3 S1 C1 . . 106.63(11)
O2 S1 C1 . . 106.74(12)
C2 C1 C6 . . 120.2(2)
C2 C1 S1 . . 119.5(2)
C6 C1 S1 . . 120.2(2)
C1 C2 C3 . . 120.1(3)
C1 C2 H2 . . 120.0
C3 C2 H2 . . 120.0
C2 C3 C4 . . 120.3(3)
C2 C3 H3 . . 119.8
C4 C3 H3 . . 119.8
C5 C4 C3 . . 119.2(2)
C5 C4 N1 . . 116.2(2)
C3 C4 N1 . . 124.6(3)
C4 C5 C6 . . 120.5(3)
C4 C5 H5 . . 119.7
C6 C5 H5 . . 119.7
C1 C6 C5 . . 119.6(3)
C1 C6 H6 . . 120.2
C5 C6 H6 . . 120.2
N1 C7 C8 . . 122.1(3)
N1 C7 H7 . . 119.0
C8 C7 H7 . . 119.0
C9 C8 C13 . . 118.9(3)
C9 C8 C7 . . 121.4(3)
C13 C8 C7 . . 119.7(3)
O4 C9 C8 . . 122.1(2)
O4 C9 C10 . . 118.4(3)
C8 C9 C10 . . 119.5(3)
C11 C10 C9 . . 120.1(3)
C11 C10 H10 . . 120.0
C9 C10 H10 . . 120.0
C10 C11 C12 . . 121.4(3)
C10 C11 H11 . . 119.3
C12 C11 H11 . . 119.3
C13 C12 C11 . . 118.9(3)
C13 C12 H12 . . 120.5
C11 C12 H12 . . 120.5
C12 C13 C8 . . 121.2(3)
C12 C13 H13 . . 119.4
C8 C13 H13 . . 119.4
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 O5 . 2.2684(19) y
Cd1 O5 3_666 2.2684(19) ?
Cd1 O7 . 2.2826(18) y
Cd1 O7 3_666 2.2826(18) ?
Cd1 O6 3_666 2.2862(17) ?
Cd1 O6 . 2.2862(17) y
N1 C7 . 1.278(4) ?
N1 C4 . 1.425(3) ?
O1 S1 . 1.4565(19) ?
O2 S1 . 1.462(2) ?
O3 S1 . 1.4570(19) ?
O4 C9 . 1.349(4) ?
O4 H4 . 0.8200 ?
O5 H5A . 0.8499 ?
O5 H5B . 0.8501 ?
O6 H6A . 0.8500 ?
O6 H6B . 0.8501 ?
O7 H7A . 0.8500 ?
O7 H7B . 0.8500 ?
O8 H8A . 0.8499 ?
O8 H8B . 0.8499 ?
S1 C1 . 1.768(3) ?
C1 C2 . 1.371(4) ?
C1 C6 . 1.380(4) ?
C2 C3 . 1.380(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.388(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.377(4) ?
C5 C6 . 1.386(4) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C8 . 1.450(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.395(4) ?
C8 C13 . 1.398(4) ?
C9 C10 . 1.400(4) ?
C10 C11 . 1.366(4) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.381(5) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.379(4) ?
C12 H12 . 0.9300 ?
C13 H13 . 0.9300 ?
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
O4 H4 N1 . 0.82 1.89 2.611(3) 147
O5 H5A O1 1_545 0.85 2.07 2.909(3) 170
O5 H5B O8 2_646 0.85 1.92 2.750(3) 167
O6 H6A O8 3_666 0.85 1.93 2.778(3) 177
O6 H6B O2 4_575 0.85 1.97 2.802(3) 166
O7 H7A O1 . 0.85 1.95 2.793(3) 174
O7 H7B O3 1_545 0.85 1.91 2.757(3) 172
O8 H8A O2 . 0.85 1.90 2.750(3) 176
O8 H8B O3 1_545 0.85 2.00 2.851(3) 176
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
O1 S1 C1 C2 -148.3(2)
O3 S1 C1 C2 -27.4(3)
O2 S1 C1 C2 91.5(2)
O1 S1 C1 C6 32.8(3)
O3 S1 C1 C6 153.7(2)
O2 S1 C1 C6 -87.4(2)
C6 C1 C2 C3 -1.0(5)
S1 C1 C2 C3 -179.9(3)
C1 C2 C3 C4 0.2(5)
C2 C3 C4 C5 0.3(5)
C2 C3 C4 N1 -179.3(3)
C7 N1 C4 C5 -172.3(3)
C7 N1 C4 C3 7.3(5)
C3 C4 C5 C6 0.0(5)
N1 C4 C5 C6 179.6(3)
C2 C1 C6 C5 1.3(4)
S1 C1 C6 C5 -179.8(2)
C4 C5 C6 C1 -0.8(5)
C4 N1 C7 C8 -179.3(3)
N1 C7 C8 C9 -4.2(4)
N1 C7 C8 C13 176.4(3)
C13 C8 C9 O4 -180.0(3)
C7 C8 C9 O4 0.6(4)
C13 C8 C9 C10 -0.7(4)
C7 C8 C9 C10 179.9(3)
O4 C9 C10 C11 179.7(3)
C8 C9 C10 C11 0.5(5)
C9 C10 C11 C12 0.3(5)
C10 C11 C12 C13 -0.8(5)
C11 C12 C13 C8 0.5(5)
C9 C8 C13 C12 0.2(4)
C7 C8 C13 C12 179.6(3)
