#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:04:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179950 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/45/7024565.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_7024565
loop_
_publ_author_name
'Casas, J. S.'
'Castellano, E. E.'
'Couce, M. D.'
'García-Vega, M'
'Sánchez, A'
'Sánchez-González, A'
'Sordo, J.'
'Varela, J. M.'
'Vázquez López, E M'
_publ_section_title
;
 Chemical and in vitro study of the potential of
 3-(aryl)-2-sulfanylpropenoic acids and their Zn(II) complexes as
 protective agents against cadmium toxicity.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3931
_journal_page_last               3943
_journal_paper_doi               10.1039/b918361b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C30 H44 Cd N2 O4 S2'
_chemical_formula_weight         673.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.901(2)
_cell_length_b                   9.9576(17)
_cell_length_c                   25.286(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3477.6(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6874
_diffrn_reflns_theta_full        70.21
_diffrn_reflns_theta_max         70.21
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    6.410
_exptl_absorpt_correction_T_max  0.4972
_exptl_absorpt_correction_T_min  0.0978
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .13
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.00256(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0657P)²+2.7246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                5290
_reflns_number_total             6586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b918361b.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7024565
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cd Cd 0.382252(19) 0.51209(3) 0.029723(10) 0.06283(13) Uani 1 1 d .
S1 S 0.36601(7) 0.41286(16) 0.11467(4) 0.0872(4) Uani 1 1 d .
S2 S 0.40776(6) 0.49345(8) -0.06516(3) 0.0551(2) Uani 1 1 d .
O11 O 0.2127(2) 0.4837(4) 0.02527(13) 0.0969(12) Uani 1 1 d .
O12 O 0.0893(2) 0.4031(8) 0.06209(17) 0.165(2) Uani 1 1 d .
C11 C 0.1775(3) 0.4267(7) 0.06332(18) 0.0943(15) Uani 1 1 d .
C12 C 0.2429(3) 0.3821(5) 0.11105(15) 0.0723(10) Uani 1 1 d .
C13 C 0.2015(4) 0.3197(6) 0.1501(2) 0.0952(14) Uani 1 1 d .
H13 H 0.1351 0.3071 0.1424 0.114 Uiso 1 1 calc R
C14 C 0.2413(3) 0.2679(4) 0.20246(13) 0.1047(17) Uani 1 1 d G
C15 C 0.3358(3) 0.2881(5) 0.22550(16) 0.129(2) Uani 1 1 d G
H15 H 0.3791 0.3358 0.2072 0.155 Uiso 1 1 calc R
C16 C 0.3655(4) 0.2371(6) 0.27586(17) 0.166(3) Uani 1 1 d G
H16 H 0.4287 0.2506 0.2913 0.200 Uiso 1 1 calc R
C17 C 0.3008(5) 0.1658(6) 0.30319(14) 0.200(5) Uani 1 1 d G
H17 H 0.3207 0.1316 0.3369 0.240 Uiso 1 1 calc R
C18 C 0.2063(5) 0.1455(5) 0.2802(2) 0.191(5) Uani 1 1 d G
H18 H 0.1630 0.0978 0.2984 0.229 Uiso 1 1 calc R
C19 C 0.1765(3) 0.1966(5) 0.2298(2) 0.150(3) Uani 1 1 d G
H19 H 0.1133 0.1830 0.2144 0.180 Uiso 1 1 calc R
O21 O 0.3948(2) 0.7311(3) 0.01102(11) 0.0797(8) Uani 1 1 d .
O22 O 0.4322(3) 0.8850(3) -0.04510(14) 0.1014(10) Uani 1 1 d .
C21 C 0.4107(3) 0.7680(4) -0.03480(17) 0.0698(9) Uani 1 1 d .
C22 C 0.4002(2) 0.6657(3) -0.08024(13) 0.0571(8) Uani 1 1 d .
C23 C 0.3836(3) 0.7159(4) -0.12963(15) 0.0693(9) Uani 1 1 d .
H23 H 0.3807 0.8091 -0.1309 0.083 Uiso 1 1 calc R
C24 C 0.3692(2) 0.6523(3) -0.18147(9) 0.0765(11) Uani 1 1 d G
C25 C 0.3218(3) 0.7296(3) -0.22213(14) 0.1108(18) Uani 1 1 d G
H25 H 0.3008 0.8157 -0.2150 0.133 Uiso 1 1 calc R
C26 C 0.3058(3) 0.6784(5) -0.27351(11) 0.153(3) Uani 1 1 d G
H26 H 0.2741 0.7301 -0.3007 0.183 Uiso 1 1 calc R
C27 C 0.3373(4) 0.5497(5) -0.28421(9) 0.155(3) Uani 1 1 d G
H27 H 0.3266 0.5154 -0.3186 0.186 Uiso 1 1 calc R
C28 C 0.3847(3) 0.4724(4) -0.24354(13) 0.124(2) Uani 1 1 d G
H28 H 0.4057 0.3863 -0.2507 0.149 Uiso 1 1 calc R
C29 C 0.4007(3) 0.5236(3) -0.19217(11) 0.0883(13) Uani 1 1 d G
H29 H 0.4324 0.4719 -0.1650 0.106 Uiso 1 1 calc R
N1 N 0.4198(3) 0.9610(4) 0.08032(15) 0.0864(11) Uani 1 1 d .
H1A H 0.4638 1.0222 0.0726 0.104 Uiso 1 1 calc R
H1B H 0.4146 0.9004 0.0537 0.104 Uiso 1 1 calc R
C111 C 0.3246(5) 1.0311(7) 0.0792(3) 0.122(2) Uani 1 1 d .
H111 H 0.3294 1.0998 0.1071 0.146 Uiso 1 1 calc R
C112 C 0.3023(6) 1.0974(8) 0.0266(3) 0.152(3) Uani 1 1 d .
H11A H 0.2922 1.0304 -0.0007 0.228 Uiso 1 1 calc R
H11B H 0.3555 1.1540 0.0199 0.228 Uiso 1 1 calc R
H11C H 0.2449 1.1508 0.0268 0.228 Uiso 1 1 calc R
C113 C 0.2450(6) 0.9333(11) 0.0889(4) 0.188(4) Uani 1 1 d .
H11D H 0.1838 0.9788 0.0846 0.282 Uiso 1 1 calc R
H11E H 0.2570 0.8982 0.1243 0.282 Uiso 1 1 calc R
H11F H 0.2439 0.8609 0.0637 0.282 Uiso 1 1 calc R
C114 C 0.4603(5) 0.8900(6) 0.1301(2) 0.1136(19) Uani 1 1 d .
H114 H 0.4194 0.8118 0.1350 0.136 Uiso 1 1 calc R
C115 C 0.5590(6) 0.8415(6) 0.1226(3) 0.138(3) Uani 1 1 d .
H11G H 0.5826 0.7848 0.1519 0.208 Uiso 1 1 calc R
H11H H 0.6016 0.9170 0.1211 0.208 Uiso 1 1 calc R
H11I H 0.5565 0.7915 0.0900 0.208 Uiso 1 1 calc R
C116 C 0.4599(7) 0.9806(7) 0.1784(2) 0.149(3) Uani 1 1 d .
H11J H 0.3944 1.0034 0.1833 0.223 Uiso 1 1 calc R
H11K H 0.4955 1.0611 0.1730 0.223 Uiso 1 1 calc R
H11L H 0.4896 0.9346 0.2094 0.223 Uiso 1 1 calc R
N2 N 0.9146(3) 0.5071(6) 0.06951(19) 0.128(3) Uani 1 1 d .
H2A H 0.8843 0.5110 0.0361 0.154 Uiso 1 1 calc R
H2B H 0.9737 0.4717 0.0679 0.154 Uiso 1 1 calc R
C211 C 0.9260(5) 0.6520(9) 0.0922(3) 0.136(3) Uani 1 1 d .
H211 H 0.9547 0.6468 0.1294 0.163 Uiso 1 1 calc R
C212 C 0.8305(6) 0.7130(10) 0.0906(3) 0.171(4) Uani 1 1 d .
H21A H 0.8369 0.8038 0.1033 0.256 Uiso 1 1 calc R
H21B H 0.7919 0.6626 0.1128 0.256 Uiso 1 1 calc R
H21C H 0.7997 0.7127 0.0546 0.256 Uiso 1 1 calc R
C213 C 0.9998(6) 0.7234(11) 0.0588(4) 0.193(4) Uani 1 1 d .
H21D H 1.0103 0.8140 0.0712 0.290 Uiso 1 1 calc R
H21E H 0.9742 0.7245 0.0220 0.290 Uiso 1 1 calc R
H21F H 1.0602 0.6756 0.0629 0.290 Uiso 1 1 calc R
C214 C 0.8607(3) 0.4203(10) 0.1008(2) 0.123(3) Uani 1 1 d .
H214 H 0.7940 0.4529 0.1001 0.148 Uiso 1 1 calc R
C215 C 0.9075(4) 0.4093(10) 0.1583(2) 0.154(3) Uani 1 1 d .
H21G H 0.8698 0.3503 0.1778 0.232 Uiso 1 1 calc R
H21H H 0.9102 0.4966 0.1745 0.232 Uiso 1 1 calc R
H21I H 0.9719 0.3742 0.1587 0.232 Uiso 1 1 calc R
C216 C 0.8617(6) 0.2763(9) 0.0701(3) 0.153(3) Uani 1 1 d .
H21J H 0.8347 0.2083 0.0909 0.230 Uiso 1 1 calc R
H21K H 0.9271 0.2529 0.0652 0.230 Uiso 1 1 calc R
H21L H 0.8238 0.2831 0.0360 0.230 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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 0.1185 4.6533 '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
O21 Cd O11 101.95(12) . .
O21 Cd S1 127.37(8) . .
O11 Cd S1 78.40(8) . .
O21 Cd S2 81.10(7) . .
O11 Cd S2 101.34(8) . .
S1 Cd S2 151.27(4) . .
O21 Cd S2 89.12(8) . 3_665
O11 Cd S2 163.23(8) . 3_665
S1 Cd S2 84.88(3) . 3_665
S2 Cd S2 92.73(3) . 3_665
O21 Cd Cd 83.47(8) . 3_665
O11 Cd Cd 151.82(8) . 3_665
S1 Cd Cd 120.40(3) . 3_665
S2 Cd Cd 51.70(2) . 3_665
S2 Cd Cd 41.023(19) 3_665 3_665
C12 S1 Cd 102.62(14) . .
C22 S2 Cd 97.22(12) . .
C22 S2 Cd 96.69(11) . 3_665
Cd S2 Cd 87.27(3) . 3_665
C11 O11 Cd 119.2(3) . .
O12 C11 O11 122.1(4) . .
O12 C11 C12 118.1(4) . .
O11 C11 C12 119.8(4) . .
C13 C12 C11 117.2(4) . .
C13 C12 S1 122.9(4) . .
C11 C12 S1 119.8(3) . .
C12 C13 C14 132.3(4) . .
C15 C14 C19 120.0 . .
C15 C14 C13 124.6(3) . .
C19 C14 C13 115.4(3) . .
C14 C15 C16 120.0 . .
C17 C16 C15 120.0 . .
C18 C17 C16 120.0 . .
C19 C18 C17 120.0 . .
C18 C19 C14 120.0 . .
C21 O21 Cd 120.2(2) . .
O22 C21 O21 122.7(4) . .
O22 C21 C22 118.2(4) . .
O21 C21 C22 119.1(3) . .
C23 C22 C21 116.3(3) . .
C23 C22 S2 124.4(3) . .
C21 C22 S2 119.2(3) . .
C22 C23 C24 132.2(4) . .
C25 C24 C29 120.0 . .
C25 C24 C23 115.6(3) . .
C29 C24 C23 124.4(3) . .
C24 C25 C26 120.0 . .
C25 C26 C27 120.0 . .
C28 C27 C26 120.0 . .
C29 C28 C27 120.0 . .
C28 C29 C24 120.0 . .
C111 N1 C114 119.0(5) . .
C112 C111 N1 108.7(5) . .
C112 C111 C113 110.4(8) . .
N1 C111 C113 111.0(7) . .
C115 C114 N1 108.1(5) . .
C115 C114 C116 112.4(6) . .
N1 C114 C116 111.1(5) . .
C214 N2 C211 113.1(6) . .
C212 C211 N2 108.7(6) . .
C212 C211 C213 116.4(9) . .
N2 C211 C213 105.5(6) . .
N2 C214 C215 112.0(5) . .
N2 C214 C216 103.4(5) . .
C215 C214 C216 111.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd O21 2.243(3) .
Cd O11 2.363(3) .
Cd S1 2.3980(11) .
Cd S2 2.4716(9) .
Cd S2 2.9554(10) 3_665
Cd Cd 3.7613(7) 3_665
S1 C12 1.730(4) .
S2 C22 1.758(4) .
S2 Cd 2.9554(10) 3_665
O11 C11 1.262(6) .
O12 C11 1.246(5) .
C11 C12 1.494(6) .
C12 C13 1.350(6) .
C13 C14 1.468(6) .
C14 C15 1.3900 .
C14 C19 1.3900 .
C15 C16 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C18 C19 1.3900 .
O21 C21 1.259(5) .
O22 C21 1.238(5) .
C21 C22 1.530(5) .
C22 C23 1.341(5) .
C23 C24 1.449(5) .
C24 C25 1.3900 .
C24 C29 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C27 C28 1.3900 .
C28 C29 1.3900 .
N1 C111 1.493(8) .
N1 C114 1.496(6) .
C111 C112 1.484(9) .
C111 C113 1.515(11) .
C114 C115 1.487(9) .
C114 C116 1.520(8) .
N2 C214 1.439(7) .
N2 C211 1.554(9) .
C211 C212 1.457(10) .
C211 C213 1.571(10) .
C214 C215 1.527(7) .
C214 C216 1.632(11) .
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
N1 H1B O21 0.90 2.00 2.880(5) 163.9 .
N1 H1B O22 0.90 2.54 3.284(5) 140.0 .
N1 H1A O22 0.90 1.91 2.791(6) 165.0 3_675
N2 H2A O11 0.90 1.94 2.815(5) 163.9 3_665
N2 H2B O12 0.90 1.77 2.667(7) 177.9 1_655
