#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207812.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7207812
loop_
_publ_author_name
'Wang, Huang'
'Huo, Li-Hua'
'Deng, Zhao-Peng'
'Zhao, Hui'
'Gao, Shan'
_publ_section_title
;
 Syntheses, crystal structures and luminescent properties of Zn(ii)/Cd(ii)
 supramolecular complexes incorporating 4-sulfinobenzoate and its in situ
 oxidized ligand
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3501
_journal_paper_doi               10.1039/c2ce06584c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C14 H14 Cd O10 S2, 2(H2 O)'
_chemical_formula_sum            'C14 H18 Cd O12 S2'
_chemical_formula_weight         554.80
_chemical_name_systematic
;
?
;
_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                93.51(3)
_cell_angle_beta                 92.42(3)
_cell_angle_gamma                105.53(3)
_cell_formula_units_Z            1
_cell_length_a                   5.6965(11)
_cell_length_b                   7.1619(14)
_cell_length_c                   11.935(2)
_cell_measurement_reflns_used    3214
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      3.33
_cell_volume                     467.39(17)
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3689
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  0.8221
_exptl_absorpt_correction_T_min  0.7400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             278
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.458
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1646
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0539
_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)+(0.1260P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                1539
_reflns_number_total             1646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06584c.txt
_cod_data_source_block           complex2
_cod_original_cell_volume        467.41(16)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7207812
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.0000 0.5000 0.0000 0.0259(3) Uani 1 2 d S
S1 S 0.4867(2) 0.43320(17) 0.14250(10) 0.0245(4) Uani 1 1 d .
O1 O 0.7053(8) 0.2455(6) 0.6765(3) 0.0445(11) Uani 1 1 d .
O1W O -0.0898(9) 0.2223(7) -0.1165(4) 0.0473(11) Uani 1 1 d D
H1W1 H 0.013(12) 0.156(10) -0.114(6) 0.071 Uiso 1 1 d D
H1W2 H -0.128(13) 0.238(11) -0.184(2) 0.071 Uiso 1 1 d D
O2W O 0.3067(9) 0.0443(6) 0.8780(3) 0.0409(10) Uani 1 1 d D
H2W1 H 0.314(14) -0.069(4) 0.891(6) 0.061 Uiso 1 1 d D
H2W2 H 0.400(12) 0.129(7) 0.925(5) 0.061 Uiso 1 1 d D
O2 O 0.3025(9) 0.1164(7) 0.6604(4) 0.0450(11) Uani 1 1 d .
H2A H 0.3227 0.1005 0.7273 0.067 Uiso 1 1 calc R
O3 O 0.2258(7) 0.3421(6) 0.0979(3) 0.0346(9) Uani 1 1 d .
O4 O 0.6528(7) 0.3287(5) 0.0815(3) 0.0343(9) Uani 1 1 d .
C1 C 0.5148(10) 0.2014(7) 0.6208(5) 0.0299(12) Uani 1 1 d .
C2 C 0.4968(10) 0.2417(7) 0.5005(4) 0.0278(11) Uani 1 1 d .
C3 C 0.7115(10) 0.3345(8) 0.4527(5) 0.0342(12) Uani 1 1 d .
H3 H 0.8593 0.3610 0.4948 0.041 Uiso 1 1 calc R
C4 C 0.7087(10) 0.3880(9) 0.3430(5) 0.0339(12) Uani 1 1 d .
H4 H 0.8522 0.4534 0.3121 0.041 Uiso 1 1 calc R
C5 C 0.4865(9) 0.3418(7) 0.2802(4) 0.0252(10) Uani 1 1 d .
C6 C 0.2738(10) 0.2474(8) 0.3252(4) 0.0312(12) Uani 1 1 d .
H6 H 0.1271 0.2177 0.2820 0.037 Uiso 1 1 calc R
C7 C 0.2776(10) 0.1960(8) 0.4360(5) 0.0326(12) Uani 1 1 d .
H7 H 0.1335 0.1312 0.4666 0.039 Uiso 1 1 calc R
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Cd1 O3 180.00(15) 2_565 .
O3 Cd1 O1W 82.84(16) 2_565 2_565
O3 Cd1 O1W 97.16(16) . 2_565
O3 Cd1 O1W 97.16(16) 2_565 .
O3 Cd1 O1W 82.84(16) . .
O1W Cd1 O1W 180.00(19) 2_565 .
O3 Cd1 O4 89.96(14) 2_565 2_665
O3 Cd1 O4 90.04(14) . 2_665
O1W Cd1 O4 81.34(16) 2_565 2_665
O1W Cd1 O4 98.66(16) . 2_665
O3 Cd1 O4 90.04(14) 2_565 1_455
O3 Cd1 O4 89.96(14) . 1_455
O1W Cd1 O4 98.66(16) 2_565 1_455
O1W Cd1 O4 81.34(16) . 1_455
O4 Cd1 O4 180.00(17) 2_665 1_455
O3 S1 O4 108.6(2) . .
O3 S1 C5 101.8(2) . .
O4 S1 C5 101.7(2) . .
Cd1 O1W H1W1 116(6) . .
Cd1 O1W H1W2 114(5) . .
H1W1 O1W H1W2 111(7) . .
H2W1 O2W H2W2 111(6) . .
C1 O2 H2A 109.5 . .
S1 O3 Cd1 123.9(2) . .
S1 O4 Cd1 121.5(2) . 1_655
O1 C1 O2 123.7(5) . .
O1 C1 C2 122.7(5) . .
O2 C1 C2 113.6(5) . .
C7 C2 C3 119.4(5) . .
C7 C2 C1 123.3(5) . .
C3 C2 C1 117.4(5) . .
C4 C3 C2 121.0(5) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 118.6(5) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
C6 C5 C4 121.2(5) . .
C6 C5 S1 121.4(4) . .
C4 C5 S1 117.1(4) . .
C5 C6 C7 119.9(5) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C2 C7 C6 119.9(5) . .
C2 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.261(4) 2_565
Cd1 O3 2.261(4) .
Cd1 O1W 2.282(5) 2_565
Cd1 O1W 2.282(5) .
Cd1 O4 2.318(4) 2_665
Cd1 O4 2.318(4) 1_455
S1 O3 1.513(4) .
S1 O4 1.535(4) .
S1 C5 1.806(5) .
O1 C1 1.204(7) .
O1W H1W1 0.85(2) .
O1W H1W2 0.85(2) .
O2W H2W1 0.85(2) .
O2W H2W2 0.85(2) .
O2 C1 1.321(7) .
O2 H2A 0.8200 .
O4 Cd1 2.318(4) 1_655
C1 C2 1.486(7) .
C2 C7 1.389(8) .
C2 C3 1.391(8) .
C3 C4 1.386(8) .
C3 H3 0.9300 .
C4 C5 1.393(8) .
C4 H4 0.9300 .
C5 C6 1.369(7) .
C6 C7 1.395(8) .
C6 H6 0.9300 .
C7 H7 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O2W 0.85(2) 2.04(2) 2.877(7) 169(8) 1_554
O1W H1W2 O1 0.85(2) 1.89(2) 2.721(6) 165(8) 1_454
O2W H2W1 O4 0.85(2) 1.97(2) 2.811(6) 177(8) 2_656
O2W H2W2 O4 0.85(2) 2.45(2) 3.283(6) 170(7) 1_556
O2 H2A O2W 0.82 1.87 2.678(6) 169.5 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O4 S1 O3 Cd1 -114.6(3) . .
C5 S1 O3 Cd1 138.6(3) . .
O1W Cd1 O3 S1 -47.0(3) 2_565 .
O1W Cd1 O3 S1 133.0(3) . .
O4 Cd1 O3 S1 34.3(3) 2_665 .
O4 Cd1 O3 S1 -145.7(3) 1_455 .
O3 S1 O4 Cd1 129.9(2) . 1_655
C5 S1 O4 Cd1 -123.2(2) . 1_655
O1 C1 C2 C7 -178.4(5) . .
O2 C1 C2 C7 0.5(8) . .
O1 C1 C2 C3 -0.1(8) . .
O2 C1 C2 C3 178.8(5) . .
C7 C2 C3 C4 2.3(8) . .
C1 C2 C3 C4 -176.0(5) . .
C2 C3 C4 C5 -1.9(9) . .
C3 C4 C5 C6 0.7(9) . .
C3 C4 C5 S1 174.6(5) . .
O3 S1 C5 C6 -10.5(5) . .
O4 S1 C5 C6 -122.6(5) . .
O3 S1 C5 C4 175.7(4) . .
O4 S1 C5 C4 63.6(5) . .
C4 C5 C6 C7 0.0(9) . .
S1 C5 C6 C7 -173.6(4) . .
C3 C2 C7 C6 -1.5(8) . .
C1 C2 C7 C6 176.7(5) . .
C5 C6 C7 C2 0.4(9) . .
