#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207811.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_7207811
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 O10 S2 Zn, 2(H2 O)'
_chemical_formula_sum            'C14 H18 O12 S2 Zn'
_chemical_formula_weight         507.77
_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                90.52(3)
_cell_angle_beta                 95.20(3)
_cell_angle_gamma                102.28(3)
_cell_formula_units_Z            1
_cell_length_a                   5.4378(11)
_cell_length_b                   7.0974(14)
_cell_length_c                   12.031(2)
_cell_measurement_reflns_used    3770
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.35
_cell_volume                     451.64(16)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4412
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  0.8387
_exptl_absorpt_correction_T_min  0.7546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0275
_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)+(0.0361P)²+0.8507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                1718
_reflns_number_total             2034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06584c.txt
_cod_data_source_block           complex1
_cod_original_cell_volume        451.65(16)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7207811
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
Zn1 Zn 0.0000 1.0000 0.5000 0.01878(13) Uani 1 2 d S
S1 S 0.50781(11) 0.94564(9) 0.64083(5) 0.01789(15) Uani 1 1 d .
O1W O 0.0916(4) 1.2521(3) 0.60390(16) 0.0323(5) Uani 1 1 d .
H1W1 H 0.1627 1.2487 0.6695 0.048 Uiso 1 1 d R
H1W2 H -0.0273 1.3121 0.6071 0.048 Uiso 1 1 d R
O4 O 0.2458(4) 0.8553(3) 0.58765(16) 0.0248(4) Uani 1 1 d .
O2 O 0.2880(4) 0.6082(3) 1.15364(17) 0.0346(5) Uani 1 1 d .
H2B H 0.3051 0.5915 1.2210 0.052 Uiso 1 1 calc R
O1 O 0.6969(4) 0.7473(3) 1.18232(17) 0.0340(5) Uani 1 1 d .
O3 O 0.7004(4) 0.8483(3) 0.59169(16) 0.0259(4) Uani 1 1 d .
O2W O 0.3032(5) 0.5392(3) 1.37296(18) 0.0363(5) Uani 1 1 d .
H2W1 H 0.3040 0.4216 1.3854 0.055 Uiso 1 1 d R
H2W2 H 0.3964 0.6086 1.4250 0.055 Uiso 1 1 d R
C1 C 0.5008(5) 0.8477(4) 0.7785(2) 0.0186(5) Uani 1 1 d .
C4 C 0.4966(5) 0.7393(4) 0.9989(2) 0.0205(5) Uani 1 1 d .
C5 C 0.2778(5) 0.6899(4) 0.9264(2) 0.0247(6) Uani 1 1 d .
H5A H 0.1298 0.6203 0.9520 0.030 Uiso 1 1 calc R
C6 C 0.2791(5) 0.7443(4) 0.8155(2) 0.0244(6) Uani 1 1 d .
H6A H 0.1328 0.7116 0.7669 0.029 Uiso 1 1 calc R
C7 C 0.5048(5) 0.6980(4) 1.1206(2) 0.0237(6) Uani 1 1 d .
C3 C 0.7177(5) 0.8378(4) 0.9597(2) 0.0264(6) Uani 1 1 d .
H3A H 0.8655 0.8662 1.0078 0.032 Uiso 1 1 calc R
C2 C 0.7225(5) 0.8947(4) 0.8501(2) 0.0250(6) Uani 1 1 d .
H2A H 0.8712 0.9633 0.8246 0.030 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'
Zn Zn 0.2839 1.4301 '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
O4 Zn1 O4 180.000(1) 2_576 .
O4 Zn1 O1W 84.02(8) 2_576 .
O4 Zn1 O1W 95.98(8) . .
O4 Zn1 O1W 95.98(8) 2_576 2_576
O4 Zn1 O1W 84.02(8) . 2_576
O1W Zn1 O1W 180.00(7) . 2_576
O4 Zn1 O3 91.08(8) 2_576 1_455
O4 Zn1 O3 88.92(8) . 1_455
O1W Zn1 O3 96.25(9) . 1_455
O1W Zn1 O3 83.75(9) 2_576 1_455
O4 Zn1 O3 88.92(8) 2_576 2_676
O4 Zn1 O3 91.08(8) . 2_676
O1W Zn1 O3 83.75(9) . 2_676
O1W Zn1 O3 96.25(9) 2_576 2_676
O3 Zn1 O3 180.00(10) 1_455 2_676
O4 S1 O3 109.21(12) . .
O4 S1 C1 101.81(12) . .
O3 S1 C1 101.36(11) . .
Zn1 O1W H1W1 120.0 . .
Zn1 O1W H1W2 114.8 . .
H1W1 O1W H1W2 108.3 . .
S1 O4 Zn1 125.80(12) . .
C7 O2 H2B 109.5 . .
S1 O3 Zn1 123.29(11) . 1_655
H2W1 O2W H2W2 108.4 . .
C6 C1 C2 120.9(2) . .
C6 C1 S1 121.5(2) . .
C2 C1 S1 117.3(2) . .
C3 C4 C5 119.7(2) . .
C3 C4 C7 117.1(2) . .
C5 C4 C7 123.1(2) . .
C4 C5 C6 120.2(3) . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
C1 C6 C5 119.3(2) . .
C1 C6 H6A 120.4 . .
C5 C6 H6A 120.4 . .
O1 C7 O2 123.9(3) . .
O1 C7 C4 121.6(3) . .
O2 C7 C4 114.5(2) . .
C4 C3 C2 120.9(3) . .
C4 C3 H3A 119.5 . .
C2 C3 H3A 119.5 . .
C3 C2 C1 118.9(3) . .
C3 C2 H2A 120.6 . .
C1 C2 H2A 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 2.0740(19) 2_576
Zn1 O4 2.0740(19) .
Zn1 O1W 2.116(2) .
Zn1 O1W 2.116(2) 2_576
Zn1 O3 2.152(2) 1_455
Zn1 O3 2.152(2) 2_676
S1 O4 1.513(2) .
S1 O3 1.528(2) .
S1 C1 1.803(3) .
O1W H1W1 0.8500 .
O1W H1W2 0.8500 .
O2 C7 1.313(4) .
O2 H2B 0.8200 .
O1 C7 1.210(3) .
O3 Zn1 2.152(2) 1_655
O2W H2W1 0.8500 .
O2W H2W2 0.8500 .
C1 C6 1.385(4) .
C1 C2 1.393(4) .
C4 C3 1.381(4) .
C4 C5 1.389(4) .
C4 C7 1.495(4) .
C5 C6 1.392(4) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C3 C2 1.385(4) .
C3 H3A 0.9300 .
C2 H2A 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 O1 0.85 1.87 2.720(3) 175.7 2_677
O1W H1W2 O2W 0.85 2.04 2.887(3) 175.7 2_577
O2 H2B O2W 0.82 1.87 2.685(3) 173.1 .
O2W H2W1 O3 0.85 1.93 2.783(3) 177.9 2_667
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
O3 S1 O4 Zn1 -121.63(14) . .
C1 S1 O4 Zn1 131.75(14) . .
O1W Zn1 O4 S1 -38.05(15) . .
O1W Zn1 O4 S1 141.95(15) 2_576 .
O3 Zn1 O4 S1 -134.23(15) 1_455 .
O3 Zn1 O4 S1 45.77(15) 2_676 .
O4 S1 O3 Zn1 118.28(14) . 1_655
C1 S1 O3 Zn1 -134.80(13) . 1_655
O4 S1 C1 C6 -8.8(2) . .
O3 S1 C1 C6 -121.5(2) . .
O4 S1 C1 C2 176.8(2) . .
O3 S1 C1 C2 64.2(2) . .
C3 C4 C5 C6 -1.9(4) . .
C7 C4 C5 C6 175.5(3) . .
C2 C1 C6 C5 1.1(4) . .
S1 C1 C6 C5 -173.0(2) . .
C4 C5 C6 C1 0.1(4) . .
C3 C4 C7 O1 -0.6(4) . .
C5 C4 C7 O1 -178.0(3) . .
C3 C4 C7 O2 178.4(2) . .
C5 C4 C7 O2 1.0(4) . .
C5 C4 C3 C2 2.5(4) . .
C7 C4 C3 C2 -175.1(3) . .
C4 C3 C2 C1 -1.3(4) . .
C6 C1 C2 C3 -0.6(4) . .
S1 C1 C2 C3 173.9(2) . .
