#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:04:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179950 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/45/7024566.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_7024566
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 H42 Cd Cl2 N2 O4 S2'
_chemical_formula_weight         742.08
_chemical_name_systematic
;
?
;
_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                 95.630(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.482(3)
_cell_length_b                   14.585(3)
_cell_length_c                   17.589(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3441.9(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0745
_diffrn_reflns_av_sigmaI/netI    0.1937
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15605
_diffrn_reflns_theta_full        26.18
_diffrn_reflns_theta_max         26.18
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.740103
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .14
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6415
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.3081
_refine_ls_R_factor_gt           0.0804
_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)+(0.1041P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2553
_reflns_number_gt                1830
_reflns_number_total             6415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b918361b.txt
_cod_data_source_block           6
_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_cell_volume        3441.9(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7024566
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_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 0.57465(7) 0.06472(7) 0.07911(5) 0.1114(5) Uani 1 1 d .
S2 S 0.3921(2) 0.0536(2) 0.05543(16) 0.1011(10) Uani 1 1 d .
Cl2 Cl 0.1692(3) 0.3646(3) 0.0666(3) 0.1769(18) Uani 1 1 d .
O21 O 0.5454(7) 0.1839(6) 0.0002(4) 0.112(3) Uani 1 1 d .
O22 O 0.4369(6) 0.2716(7) -0.0673(5) 0.124(3) Uani 1 1 d .
C21 C 0.4588(12) 0.2079(9) -0.0201(7) 0.102(5) Uani 1 1 d .
C22 C 0.3685(11) 0.1596(8) 0.0117(6) 0.095(4) Uani 1 1 d .
C23 C 0.2828(11) 0.2049(9) 0.0080(7) 0.105(4) Uani 1 1 d .
H23 H 0.2814 0.2582 -0.0210 0.125 Uiso 1 1 calc R
C24 C 0.1914(11) 0.1855(13) 0.0413(7) 0.108(4) Uani 1 1 d .
C25 C 0.1343(13) 0.2512(11) 0.0709(9) 0.127(5) Uani 1 1 d .
C26 C 0.0503(14) 0.2328(17) 0.1063(10) 0.151(7) Uani 1 1 d .
H26 H 0.0139 0.2799 0.1259 0.181 Uiso 1 1 calc R
C27 C 0.0214(12) 0.143(2) 0.1119(10) 0.155(7) Uani 1 1 d .
H27 H -0.0342 0.1291 0.1370 0.186 Uiso 1 1 calc R
C28 C 0.0738(15) 0.0755(12) 0.0811(10) 0.147(6) Uani 1 1 d .
H28 H 0.0524 0.0151 0.0838 0.177 Uiso 1 1 calc R
C29 C 0.1559(13) 0.0946(13) 0.0466(9) 0.137(5) Uani 1 1 d .
H29 H 0.1903 0.0470 0.0258 0.164 Uiso 1 1 calc R
Cl1 Cl 1.0275(5) 0.0683(5) 0.3592(5) 0.283(4) Uani 1 1 d .
S1 S 0.7390(4) 0.0198(6) 0.1239(3) 0.270(4) Uani 1 1 d .
O11 O 0.5919(7) 0.1286(6) 0.2030(5) 0.122(3) Uani 1 1 d .
O12 O 0.6893(10) 0.1494(9) 0.3090(7) 0.214(6) Uani 1 1 d .
C11 C 0.6727(14) 0.1168(9) 0.2443(9) 0.116(5) Uani 1 1 d .
C12 C 0.7498(12) 0.0589(10) 0.2147(7) 0.119(5) Uani 1 1 d .
C13 C 0.8335(15) 0.0338(9) 0.2622(9) 0.123(5) Uani 1 1 d .
H13 H 0.8371 0.0609 0.3102 0.148 Uiso 1 1 calc R
C14 C 0.9171(14) -0.0269(16) 0.2513(12) 0.126(5) Uani 1 1 d .
C15 C 1.003(2) -0.0154(18) 0.2935(13) 0.183(9) Uani 1 1 d .
C16 C 1.087(3) -0.075(2) 0.2889(19) 0.210(13) Uani 1 1 d .
H16 H 1.1458 -0.0673 0.3209 0.252 Uiso 1 1 calc R
C17 C 1.079(2) -0.140(3) 0.2397(19) 0.229(16) Uani 1 1 d .
H17 H 1.1344 -0.1757 0.2328 0.274 Uiso 1 1 calc R
C18 C 0.994(2) -0.1570(16) 0.1980(14) 0.202(10) Uani 1 1 d .
H18 H 0.9868 -0.2088 0.1670 0.242 Uiso 1 1 calc R
C19 C 0.9098(16) -0.0935(19) 0.2013(14) 0.171(8) Uani 1 1 d .
H19 H 0.8522 -0.1005 0.1681 0.206 Uiso 1 1 calc R
N1 N 0.4369(8) 0.2203(7) 0.2746(5) 0.107(3) Uani 1 1 d .
H1A H 0.4901 0.1911 0.2589 0.129 Uiso 1 1 calc R
H1B H 0.4434 0.2186 0.3260 0.129 Uiso 1 1 calc R
C31 C 0.4429(15) 0.3168(13) 0.2516(12) 0.176(7) Uani 1 1 d .
H31 H 0.3863 0.3506 0.2687 0.211 Uiso 1 1 calc R
C32 C 0.5429(17) 0.3569(11) 0.2922(10) 0.231(10) Uani 1 1 d .
H32A H 0.5469 0.4212 0.2812 0.346 Uiso 1 1 calc R
H32B H 0.5985 0.3258 0.2737 0.346 Uiso 1 1 calc R
H32C H 0.5443 0.3481 0.3464 0.346 Uiso 1 1 calc R
C33 C 0.4450(16) 0.3297(12) 0.1699(11) 0.223(10) Uani 1 1 d .
H33A H 0.4662 0.3910 0.1601 0.335 Uiso 1 1 calc R
H33B H 0.3796 0.3197 0.1446 0.335 Uiso 1 1 calc R
H33C H 0.4908 0.2868 0.1511 0.335 Uiso 1 1 calc R
C34 C 0.3495(11) 0.1680(13) 0.2484(9) 0.136(5) Uani 1 1 d .
H34 H 0.3460 0.1643 0.1925 0.163 Uiso 1 1 calc R
C35 C 0.2543(11) 0.2144(13) 0.2692(9) 0.191(8) Uani 1 1 d .
H35A H 0.2656 0.2791 0.2752 0.287 Uiso 1 1 calc R
H35B H 0.2358 0.1892 0.3162 0.287 Uiso 1 1 calc R
H35C H 0.2016 0.2040 0.2293 0.287 Uiso 1 1 calc R
C36 C 0.3575(12) 0.0765(11) 0.2781(12) 0.191(8) Uani 1 1 d .
H36A H 0.4218 0.0683 0.3059 0.286 Uiso 1 1 calc R
H36B H 0.3495 0.0335 0.2366 0.286 Uiso 1 1 calc R
H36C H 0.3065 0.0665 0.3116 0.286 Uiso 1 1 calc R
N2 N 0.6949(8) 0.1960(8) 0.4565(6) 0.130(4) Uani 1 1 d D
H2A H 0.6920 0.1837 0.4061 0.156 Uiso 1 1 calc R
H2B H 0.6411 0.2302 0.4640 0.156 Uiso 1 1 calc R
C41 C 0.7859(13) 0.2527(17) 0.4776(16) 0.223(10) Uani 1 1 d DU
H41 H 0.7921 0.2692 0.5319 0.268 Uiso 1 1 calc R
C42 C 0.7736(15) 0.3337(14) 0.4290(14) 0.242(12) Uani 1 1 d U
H42A H 0.7189 0.3697 0.4436 0.364 Uiso 1 1 calc R
H42B H 0.7601 0.3151 0.3767 0.364 Uiso 1 1 calc R
H42C H 0.8335 0.3696 0.4348 0.364 Uiso 1 1 calc R
C43 C 0.8807(14) 0.2012(18) 0.4554(14) 0.284(11) Uani 1 1 d U
H43A H 0.8952 0.1506 0.4896 0.426 Uiso 1 1 calc R
H43B H 0.9363 0.2426 0.4590 0.426 Uiso 1 1 calc R
H43C H 0.8688 0.1788 0.4040 0.426 Uiso 1 1 calc R
C44 C 0.6871(19) 0.1069(16) 0.4982(15) 0.2545(15) Uani 1 1 d DU
H44 H 0.7474 0.0727 0.4894 0.305 Uiso 1 1 calc R
C45 C 0.683(3) 0.104(2) 0.5677(17) 0.354(12) Uani 1 1 d U
H45A H 0.7415 0.1316 0.5932 0.531 Uiso 1 1 calc R
H45B H 0.6778 0.0417 0.5837 0.531 Uiso 1 1 calc R
H45C H 0.6249 0.1376 0.5802 0.531 Uiso 1 1 calc R
C46 C 0.603(2) 0.0533(19) 0.4590(16) 0.354(12) Uani 1 1 d U
H46A H 0.6227 0.0293 0.4118 0.531 Uiso 1 1 calc R
H46B H 0.5462 0.0923 0.4487 0.531 Uiso 1 1 calc R
H46C H 0.5868 0.0035 0.4912 0.531 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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O21 Cd O11 105.2(3) . .
O21 Cd S1 121.6(3) . .
O11 Cd S1 78.3(3) . .
O21 Cd S2 80.4(2) . .
O11 Cd S2 100.9(2) . .
S1 Cd S2 157.7(2) . .
O21 Cd S2 89.3(2) . 3_655
O11 Cd S2 161.3(2) . 3_655
S1 Cd S2 84.04(13) . 3_655
S2 Cd S2 93.03(9) . 3_655
O21 Cd Cd 83.2(2) . 3_655
O11 Cd Cd 151.0(2) . 3_655
S1 Cd Cd 121.35(16) . 3_655
S2 Cd Cd 52.43(7) . 3_655
S2 Cd Cd 40.60(6) 3_655 3_655
C22 S2 Cd 98.8(5) . .
C22 S2 Cd 101.4(4) . 3_655
Cd S2 Cd 86.97(9) . 3_655
C21 O21 Cd 120.2(9) . .
O21 C21 O22 123.4(15) . .
O21 C21 C22 121.2(12) . .
O22 C21 C22 115.4(12) . .
C23 C22 C21 117.7(11) . .
C23 C22 S2 125.7(11) . .
C21 C22 S2 116.4(10) . .
C22 C23 C24 131.1(13) . .
C25 C24 C29 115.2(15) . .
C25 C24 C23 123.7(18) . .
C29 C24 C23 121.1(14) . .
C24 C25 C26 123.9(16) . .
C24 C25 Cl2 119.3(16) . .
C26 C25 Cl2 116.7(16) . .
C27 C26 C25 118.3(17) . .
C28 C27 C26 120.2(18) . .
C29 C28 C27 120.8(18) . .
C28 C29 C24 121.5(15) . .
C12 S1 Cd 102.3(6) . .
C11 O11 Cd 118.6(9) . .
O12 C11 O11 123.2(14) . .
O12 C11 C12 118.5(15) . .
O11 C11 C12 118.3(14) . .
C13 C12 C11 119.9(13) . .
C13 C12 S1 118.1(12) . .
C11 C12 S1 122.0(11) . .
C12 C13 C14 132.4(16) . .
C19 C14 C15 118(2) . .
C19 C14 C13 122(2) . .
C15 C14 C13 120(3) . .
C14 C15 C16 123(3) . .
C14 C15 Cl1 125(3) . .
C16 C15 Cl1 112(2) . .
C17 C16 C15 118(4) . .
C16 C17 C18 122(4) . .
C17 C18 C19 119(3) . .
C14 C19 C18 119(2) . .
C34 N1 C31 118.9(13) . .
C33 C31 N1 113.8(15) . .
C33 C31 C32 107.5(17) . .
N1 C31 C32 107.3(15) . .
C36 C34 N1 110.2(14) . .
C36 C34 C35 111.1(15) . .
N1 C34 C35 111.7(13) . .
C41 N2 C44 116.9(16) . .
C42 C41 N2 104.9(17) . .
C42 C41 C43 107(2) . .
N2 C41 C43 110.0(17) . .
C45 C44 C46 110(3) . .
C45 C44 N2 122(3) . .
C46 C44 N2 108.4(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd O21 2.235(8) .
Cd O11 2.361(9) .
Cd S1 2.370(4) .
Cd S2 2.461(3) .
Cd S2 2.998(3) 3_655
Cd Cd 3.776(2) 3_655
S2 C22 1.743(12) .
S2 Cd 2.998(3) 3_655
Cl2 C25 1.723(16) .
O21 C21 1.237(13) .
O22 C21 1.262(12) .
C21 C22 1.557(17) .
C22 C23 1.326(14) .
C23 C24 1.443(16) .
C24 C25 1.364(17) .
C24 C29 1.416(17) .
C25 C26 1.371(19) .
C26 C27 1.37(2) .
C27 C28 1.36(2) .
C28 C29 1.342(17) .
Cl1 C15 1.69(2) .
S1 C12 1.687(14) .
O11 C11 1.260(15) .
O12 C11 1.233(15) .
C11 C12 1.474(18) .
C12 C13 1.386(18) .
C13 C14 1.46(2) .
C14 C19 1.31(2) .
C14 C15 1.33(2) .
C15 C16 1.44(3) .
C16 C17 1.28(3) .
C17 C18 1.33(3) .
C18 C19 1.47(2) .
N1 C34 1.442(14) .
N1 C31 1.469(18) .
C31 C33 1.45(2) .
C31 C32 1.58(2) .
C34 C36 1.434(19) .
C34 C35 1.526(17) .
N2 C41 1.496(14) .
N2 C44 1.502(16) .
C41 C42 1.46(3) .
C41 C43 1.57(3) .
C44 C45 1.23(3) .
C44 C46 1.49(3) .
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 H1A O11 0.90 1.99 2.873(12) 168.1 .
N2 H2A O12 0.90 1.78 2.675(15) 175.0 .
N1 H1B O22 0.90 1.89 2.782(13) 169.9 4_566
N2 H2B O21 0.90 1.95 2.833(13) 166.4 4_566
