#------------------------------------------------------------------------------
#$Date: 2019-11-25 02:20:13 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239953 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/05/4350589.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_4350589
loop_
_publ_author_name
'Wu, Ming-Cheng'
'Lee, Chi-Shen'
_publ_section_title
;
 Synthesis and thermal decomposition of Zn(tda)H2O [tda =
 S(CH(2)COO)2(2-)].
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9634
_journal_page_last               9636
_journal_paper_doi               10.1021/ic061531c
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C2 H5 O3 S4 Zn'
_chemical_formula_weight         270.67
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 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                 114.165(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   16.4154(17)
_cell_length_b                   5.2133(6)
_cell_length_c                   16.4210(17)
_cell_measurement_reflns_used    8154
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      1.36
_cell_volume                     1282.1(2)
_computing_cell_refinement       'Bruker Smart Apex'
_computing_data_collection       'Bruker Smart Apex'
_computing_data_reduction        'Bruker Smart Apex'
_computing_molecular_graphics    'Bruker Shelxtl'
_computing_publication_material  'Bruker Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8154
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    3.796
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.673378
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 The absorption correction was based on 3540 symmetry-equivalent reflections
 using the SADABS program. Sheldric, G. M. (1996). SADABS. Bruker Area Detector 
 Absorption Correction Software. University of Gottingen, Germany. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          1.5
_refine_diff_density_max         2.190
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.198
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.023(12)
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5116
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          2.358
_refine_ls_shift/su_mean         0.441
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0644P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                2338
_reflns_number_total             5116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061531csi20061011_113843.cif
_cod_data_source_block           Zn_tda_H2O
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4350589
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
S21 S 0.04939(11) 0.8530(4) 0.90572(11) 0.0154(4) Uani 1 1 d
Zn20 Zn 0.13041(5) 0.63498(16) 0.82318(5) 0.01460(19) Uani 1 1 d
Zn40 Zn 0.63036(5) 0.63514(16) 1.32321(5) 0.01475(19) Uani 1 1 d
Zn10 Zn 0.32320(5) 0.13498(16) 1.13039(5) 0.0148(2) Uani 1 1 d
Zn30 Zn -0.17683(5) 1.13512(16) 0.63039(5) 0.0146(2) Uani 1 1 d
S41 S 0.54943(11) 0.8525(4) 1.40574(11) 0.0158(4) Uani 1 1 d
S11 S 0.40572(12) 0.3529(3) 1.04943(11) 0.0158(4) Uani 1 1 d
S31 S -0.09432(12) 1.3531(3) 0.54945(11) 0.0158(4) Uani 1 1 d
O235 O 0.0847(3) 0.8737(11) 0.7145(3) 0.0224(12) Uani 1 1 d
O415 O 0.5843(3) 0.8747(11) 1.2145(3) 0.0256(12) Uani 1 1 d
O344 O -0.2853(3) 1.3750(10) 0.5843(3) 0.0230(12) Uani 1 1 d
O124 O 0.2148(4) 0.3776(11) 1.0844(3) 0.0237(12) Uani 1 1 d
O214 O 0.2465(3) 0.8659(10) 0.8678(3) 0.0222(12) Uani 1 1 d
O40 O 0.6876(3) 0.3722(9) 1.2644(3) 0.0192(11) Uani 1 1 d
O30 O -0.2356(3) 0.8713(9) 0.6877(3) 0.0188(11) Uani 1 1 d
O325 O -0.1320(3) 1.3661(11) 0.7464(3) 0.0213(11) Uani 1 1 d
O10 O 0.2651(3) -0.1274(9) 1.1882(3) 0.0191(11) Uani 1 1 d
O434 O 0.7465(3) 0.8662(10) 1.3680(3) 0.0211(12) Uani 1 1 d
O145 O 0.3678(3) 0.3656(11) 1.2470(3) 0.0215(12) Uani 1 1 d
O20 O 0.1881(3) 0.3730(9) 0.7651(3) 0.0188(11) Uani 1 1 d
O34 O -0.2262(3) 0.9148(10) 0.5115(3) 0.0194(11) Uani 1 1 d
O25 O 0.0115(3) 0.4165(10) 0.7734(3) 0.0197(11) Uani 1 1 d
O14 O 0.2737(3) -0.0843(10) 1.0120(3) 0.0194(11) Uani 1 1 d
O15 O 0.4387(3) 0.9119(10) 1.1815(3) 0.0193(12) Uani 1 1 d
O35 O -0.0617(3) 0.9128(10) 0.6818(3) 0.0218(12) Uani 1 1 d
O45 O 0.5119(3) 0.4157(10) 1.2740(3) 0.0205(11) Uani 1 1 d
C22 C 0.1043(5) 0.6747(16) 1.0061(5) 0.0245(19) Uani 1 1 d
O24 O 0.1818(3) 0.4146(10) 0.9388(3) 0.0208(11) Uani 1 1 d
C33 C 0.0065(5) 1.1752(17) 0.6043(5) 0.0263(19) Uani 1 1 d
O44 O 0.6816(3) 0.4144(10) 1.4384(3) 0.0189(11) Uani 1 1 d
C13 C 0.5066(5) 0.1723(17) 1.1049(5) 0.0231(18) Uani 1 1 d
C42 C 0.6055(5) 0.6745(16) 1.5071(5) 0.0234(18) Uani 1 1 d
C24 C 0.1721(4) 0.4717(15) 1.0076(5) 0.0162(15) Uani 1 1 d
C35 C 0.0086(5) 0.9733(14) 0.6724(4) 0.0168(15) Uani 1 1 d
C44 C -0.3271(4) 1.4732(14) 0.5083(4) 0.0163(15) Uani 1 1 d
C23 C -0.0537(4) 0.6775(15) 0.8517(5) 0.0199(17) Uani 1 1 d
C12 C 0.3516(5) 1.1804(15) 0.9461(4) 0.0203(17) Uani 1 1 d
C32 C -0.1481(4) 1.1789(15) 0.4462(4) 0.0203(17) Uani 1 1 d
C43 C 0.4463(5) 0.6794(16) 1.3520(5) 0.0239(18) Uani 1 1 d
C15 C 0.5081(4) 0.9709(14) 1.1726(4) 0.0150(15) Uani 1 1 d
C34 C 0.7863(4) 0.9718(15) 1.4438(4) 0.0154(15) Uani 1 1 d
C45 C 0.4439(4) 0.4716(15) 1.2860(4) 0.0155(15) Uani 1 1 d
C14 C 0.2856(4) 0.9707(15) 0.9438(5) 0.0163(15) Uani 1 1 d
C25 C -0.0563(5) 1.4714(14) 0.7857(4) 0.0164(15) Uani 1 1 d
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
C22 S21 C23 102.0(4) . .
C22 S21 Zn20 94.8(2) . .
C23 S21 Zn20 95.8(2) . .
O235 Zn20 O24 175.9(2) . .
O235 Zn20 O20 94.13(19) . .
O24 Zn20 O20 88.03(19) . .
O235 Zn20 O214 85.0(2) . .
O24 Zn20 O214 91.5(2) . .
O20 Zn20 O214 90.99(19) . .
O235 Zn20 O25 92.3(2) . .
O24 Zn20 O25 91.19(19) . .
O20 Zn20 O25 89.49(19) . .
O214 Zn20 O25 177.26(19) . .
O235 Zn20 S21 96.21(15) . .
O24 Zn20 S21 82.21(14) . .
O20 Zn20 S21 166.21(14) . .
O214 Zn20 S21 98.96(14) . .
O25 Zn20 S21 81.02(13) . .
O415 Zn40 O44 176.0(2) . .
O415 Zn40 O40 94.13(19) . .
O44 Zn40 O40 88.09(19) . .
O415 Zn40 O45 92.4(2) . .
O44 Zn40 O45 90.85(19) . .
O40 Zn40 O45 89.18(19) . .
O415 Zn40 O434 85.1(2) . .
O44 Zn40 O434 91.6(2) . .
O40 Zn40 O434 91.26(19) . .
O45 Zn40 O434 177.5(2) . .
O415 Zn40 S41 96.11(15) . .
O44 Zn40 S41 82.26(14) . .
O40 Zn40 S41 166.10(14) . .
O45 Zn40 S41 81.02(13) . .
O434 Zn40 S41 98.94(13) . .
O124 Zn10 O15 175.9(2) . 1_545
O124 Zn10 O10 94.7(2) . .
O15 Zn10 O10 87.77(19) 1_545 .
O124 Zn10 O14 92.6(2) . .
O15 Zn10 O14 90.72(19) 1_545 .
O10 Zn10 O14 89.34(19) . .
O124 Zn10 O145 84.9(2) . .
O15 Zn10 O145 91.8(2) 1_545 .
O10 Zn10 O145 90.82(19) . .
O14 Zn10 O145 177.47(19) . .
O124 Zn10 S11 95.73(16) . .
O15 Zn10 S11 82.40(14) 1_545 .
O10 Zn10 S11 166.18(14) . .
O14 Zn10 S11 81.13(13) . .
O145 Zn10 S11 99.14(15) . .
O344 Zn30 O35 176.1(2) . .
O344 Zn30 O30 94.3(2) . .
O35 Zn30 O30 87.77(19) . .
O344 Zn30 O34 92.5(2) . .
O35 Zn30 O34 90.76(19) . .
O30 Zn30 O34 89.16(19) . .
O344 Zn30 O325 85.1(2) . .
O35 Zn30 O325 91.63(19) . .
O30 Zn30 O325 91.33(19) . .
O34 Zn30 O325 177.6(2) . .
O344 Zn30 S31 95.93(15) . .
O35 Zn30 S31 82.53(13) . .
O30 Zn30 S31 166.09(14) . .
O34 Zn30 S31 81.05(13) . .
O325 Zn30 S31 98.86(14) . .
C42 S41 C43 102.6(4) . .
C42 S41 Zn40 94.8(2) . .
C43 S41 Zn40 96.2(2) . .
C13 S11 C12 102.3(4) . 1_545
C13 S11 Zn10 94.6(3) . .
C12 S11 Zn10 96.2(2) 1_545 .
C33 S31 C32 102.0(4) . .
C33 S31 Zn30 95.0(3) . .
C32 S31 Zn30 96.1(2) . .
C35 O235 Zn20 130.7(5) . .
C15 O415 Zn40 130.4(5) . .
C44 O344 Zn30 130.6(4) . .
C24 O124 Zn10 130.4(4) . .
C14 O214 Zn20 127.3(4) . .
C25 O325 Zn30 127.9(5) . .
C34 O434 Zn40 128.0(4) . .
C45 O145 Zn10 127.3(5) . .
C34 O34 Zn30 123.5(5) 1_454 .
C25 O25 Zn20 124.0(5) 1_545 .
C14 O14 Zn10 124.1(5) 1_545 .
C15 O15 Zn10 122.6(5) . 1_565
C35 O35 Zn30 122.3(5) . .
C45 O45 Zn40 123.9(5) . .
C24 C22 S21 117.7(5) . .
C24 O24 Zn20 123.0(5) . .
C35 C33 S31 117.8(5) . .
C44 O44 Zn40 123.0(5) 1_646 .
C15 C13 S11 117.9(5) 1_545 .
C44 C42 S41 117.6(5) 1_646 .
O24 C24 O124 126.2(7) . .
O24 C24 C22 121.0(6) . .
O124 C24 C22 112.8(6) . .
O35 C35 O235 125.3(7) . .
O35 C35 C33 120.9(6) . .
O235 C35 C33 113.8(6) . .
O44 C44 O344 126.0(7) 1_464 .
O44 C44 C42 120.9(6) 1_464 1_464
O344 C44 C42 113.0(6) . 1_464
C25 C23 S21 117.2(5) 1_545 .
C14 C12 S11 116.9(5) . 1_565
C34 C32 S31 116.9(5) 1_454 .
C45 C43 S41 116.8(5) . .
O415 C15 O15 126.1(7) . .
O415 C15 C13 113.0(6) . 1_565
O15 C15 C13 121.0(6) . 1_565
O34 C34 O434 124.4(7) 1_656 .
O34 C34 C32 121.5(6) 1_656 1_656
O434 C34 C32 114.2(6) . 1_656
O45 C45 O145 125.2(7) . .
O45 C45 C43 121.1(6) . .
O145 C45 C43 113.7(6) . .
O14 C14 O214 125.6(7) 1_565 .
O14 C14 C12 120.8(6) 1_565 .
O214 C14 C12 113.6(6) . .
O25 C25 O325 125.0(7) 1_565 .
O25 C25 C23 121.0(6) 1_565 1_565
O325 C25 C23 114.1(6) . 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S21 C22 1.783(7) .
S21 C23 1.805(7) .
S21 Zn20 2.5246(18) .
Zn20 O235 2.049(5) .
Zn20 O24 2.080(5) .
Zn20 O20 2.101(5) .
Zn20 O214 2.116(5) .
Zn20 O25 2.114(5) .
Zn40 O415 2.053(5) .
Zn40 O44 2.076(5) .
Zn40 O40 2.106(5) .
Zn40 O45 2.112(5) .
Zn40 O434 2.117(5) .
Zn40 S41 2.5219(18) .
Zn10 O124 2.058(5) .
Zn10 O15 2.085(5) 1_545
Zn10 O10 2.103(5) .
Zn10 O14 2.110(5) .
Zn10 O145 2.121(5) .
Zn10 S11 2.5232(19) .
Zn30 O344 2.050(5) .
Zn30 O35 2.079(5) .
Zn30 O30 2.110(5) .
Zn30 O34 2.119(5) .
Zn30 O325 2.114(5) .
Zn30 S31 2.5231(19) .
S41 C42 1.796(8) .
S41 C43 1.799(8) .
S11 C13 1.796(7) .
S11 C12 1.801(7) 1_545
S31 C33 1.785(8) .
S31 C32 1.803(7) .
O235 C35 1.266(8) .
O415 C15 1.258(8) .
O344 C44 1.261(8) .
O124 C24 1.264(8) .
O214 C14 1.269(8) .
O325 C25 1.267(8) .
O434 C34 1.271(8) .
O145 C45 1.272(8) .
O34 C34 1.247(8) 1_454
O25 C25 1.243(8) 1_545
O14 C14 1.247(8) 1_545
O15 C15 1.247(8) .
O15 Zn10 2.085(5) 1_565
O35 C35 1.264(8) .
O45 C45 1.246(8) .
C22 C24 1.529(10) .
O24 C24 1.240(8) .
C33 C35 1.526(10) .
O44 C44 1.251(7) 1_646
C13 C15 1.521(10) 1_545
C42 C44 1.519(10) 1_646
C44 O44 1.251(7) 1_464
C44 C42 1.519(10) 1_464
C23 C25 1.514(9) 1_545
C12 C14 1.528(10) .
C12 S11 1.801(7) 1_565
C32 C34 1.514(10) 1_454
C43 C45 1.521(10) .
C15 C13 1.521(10) 1_565
C34 O34 1.247(8) 1_656
C34 C32 1.514(10) 1_656
C14 O14 1.247(8) 1_565
C25 O25 1.243(8) 1_565
C25 C23 1.514(9) 1_565
