#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:18:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180071 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051763.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_7051763
loop_
_publ_author_name
'Halder, Sarmistha'
'Peng, Shie-Ming'
'Lee, Gene-Hsiang'
'Chatterjee, Tanmay'
'Mukherjee, Asama'
'Dutta, Sushanta'
'Sanyal, Utpal'
'Bhattacharya, Samaresh'
_publ_section_title
;
 Synthesis, structure, spectroscopic properties and cytotoxic effect of
 some thiosemicarbazone complexes of palladium
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              105
_journal_paper_doi               10.1039/b707448d
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C26 H22 N3 O P Pd S'
_chemical_formula_weight         561.90
_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                77.025(1)
_cell_angle_beta                 80.819(1)
_cell_angle_gamma                71.567(1)
_cell_formula_units_Z            2
_cell_length_a                   7.5385(4)
_cell_length_b                   10.2179(5)
_cell_length_c                   16.9756(9)
_cell_measurement_reflns_used    8008
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.26
_cell_volume                     1203.27(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART ApexCCD area detector'
_diffrn_measurement_method       '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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15972
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.8708
_exptl_absorpt_correction_T_min  0.7145
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0178(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0260
_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)+(0.0419P)²+0.2009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                5158
_reflns_number_total             5525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707448d.txt
_cod_data_source_block           ic9862
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051763
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.41073(2) 0.723581(15) 0.324760(9) 0.03008(8) Uani 1 1 d . . .
S1 S 0.28094(9) 0.95509(6) 0.31867(4) 0.03841(13) Uani 1 1 d . . .
P1 P 0.26451(8) 0.72699(6) 0.21693(3) 0.03077(12) Uani 1 1 d . . .
O1 O 0.5349(3) 0.51528(17) 0.33485(11) 0.0499(4) Uani 1 1 d . . .
N1 N 0.3639(3) 1.1005(2) 0.41011(13) 0.0473(5) Uani 1 1 d . . .
H1A H 0.4206 1.1145 0.4462 0.057 Uiso 1 1 calc R . .
H1B H 0.2841 1.1698 0.3836 0.057 Uiso 1 1 calc R . .
N2 N 0.5202(3) 0.86724(19) 0.43566(11) 0.0360(4) Uani 1 1 d . . .
N3 N 0.5487(3) 0.73804(18) 0.41332(11) 0.0316(4) Uani 1 1 d . . .
C1 C 0.6548(3) 0.4390(2) 0.38694(14) 0.0394(5) Uani 1 1 d . . .
C2 C 0.7266(4) 0.2942(3) 0.38499(17) 0.0498(6) Uani 1 1 d . . .
H2A H 0.6876 0.2586 0.3471 0.060 Uiso 1 1 calc R . .
C3 C 0.8518(4) 0.2048(3) 0.43724(17) 0.0530(6) Uani 1 1 d . . .
H3A H 0.8962 0.1100 0.4342 0.064 Uiso 1 1 calc R . .
C4 C 0.9132(4) 0.2532(3) 0.49447(16) 0.0491(6) Uani 1 1 d . . .
H4A H 0.9988 0.1921 0.5297 0.059 Uiso 1 1 calc R . .
C5 C 0.8458(3) 0.3925(3) 0.49832(15) 0.0428(5) Uani 1 1 d . . .
H5A H 0.8854 0.4250 0.5375 0.051 Uiso 1 1 calc R . .
C6 C 0.7185(3) 0.4889(2) 0.44519(14) 0.0364(5) Uani 1 1 d . . .
C7 C 0.6617(3) 0.6325(2) 0.45525(13) 0.0370(5) Uani 1 1 d . . .
H7A H 0.7118 0.6516 0.4965 0.044 Uiso 1 1 calc R . .
C8 C 0.4001(3) 0.9695(2) 0.39512(13) 0.0345(4) Uani 1 1 d . . .
C9 C 0.1799(3) 0.5785(2) 0.21681(13) 0.0364(5) Uani 1 1 d . . .
C10 C 0.3019(4) 0.4444(3) 0.23007(16) 0.0478(6) Uani 1 1 d . . .
H10A H 0.4246 0.4305 0.2405 0.057 Uiso 1 1 calc R . .
C11 C 0.2417(4) 0.3306(3) 0.22788(16) 0.0525(6) Uani 1 1 d . . .
H11A H 0.3250 0.2405 0.2359 0.063 Uiso 1 1 calc R . .
C12 C 0.0620(4) 0.3494(3) 0.21404(19) 0.0605(7) Uani 1 1 d . . .
H12A H 0.0224 0.2723 0.2132 0.073 Uiso 1 1 calc R . .
C13 C -0.0599(5) 0.4806(4) 0.2015(3) 0.0833(11) Uani 1 1 d . . .
H13A H -0.1826 0.4933 0.1916 0.100 Uiso 1 1 calc R . .
C14 C -0.0016(4) 0.5962(3) 0.2032(2) 0.0648(8) Uani 1 1 d . . .
H14A H -0.0860 0.6858 0.1952 0.078 Uiso 1 1 calc R . .
C15 C 0.4283(3) 0.7367(2) 0.12593(13) 0.0349(4) Uani 1 1 d . . .
C16 C 0.4338(4) 0.6690(3) 0.06330(16) 0.0529(6) Uani 1 1 d . . .
H16A H 0.3533 0.6146 0.0671 0.063 Uiso 1 1 calc R . .
C17 C 0.5589(5) 0.6821(3) -0.00498(17) 0.0672(8) Uani 1 1 d . . .
H17A H 0.5632 0.6356 -0.0468 0.081 Uiso 1 1 calc R . .
C18 C 0.6767(5) 0.7635(4) -0.01144(19) 0.0715(9) Uani 1 1 d . . .
H18A H 0.7606 0.7718 -0.0575 0.086 Uiso 1 1 calc R . .
C19 C 0.6709(5) 0.8317(4) 0.04936(18) 0.0666(8) Uani 1 1 d . . .
H19A H 0.7500 0.8873 0.0448 0.080 Uiso 1 1 calc R . .
C20 C 0.5466(4) 0.8184(3) 0.11839(15) 0.0496(6) Uani 1 1 d . . .
H20A H 0.5433 0.8652 0.1600 0.059 Uiso 1 1 calc R . .
C21 C 0.0632(3) 0.8805(2) 0.19498(13) 0.0339(4) Uani 1 1 d . . .
C22 C 0.0541(4) 0.9714(3) 0.12092(16) 0.0463(6) Uani 1 1 d . . .
H22A H 0.1513 0.9534 0.0799 0.056 Uiso 1 1 calc R . .
C23 C -0.0996(4) 1.0895(3) 0.10748(19) 0.0606(7) Uani 1 1 d . . .
H23A H -0.1058 1.1497 0.0573 0.073 Uiso 1 1 calc R . .
C24 C -0.2422(4) 1.1174(3) 0.1680(2) 0.0612(8) Uani 1 1 d . . .
H24A H -0.3445 1.1971 0.1592 0.073 Uiso 1 1 calc R . .
C25 C -0.2340(4) 1.0278(3) 0.24170(19) 0.0566(7) Uani 1 1 d . . .
H25A H -0.3317 1.0464 0.2824 0.068 Uiso 1 1 calc R . .
C26 C -0.0823(3) 0.9104(3) 0.25579(15) 0.0453(5) Uani 1 1 d . . .
H26A H -0.0771 0.8509 0.3062 0.054 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'
P P 0.1023 0.0942 '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'
Pd Pd -0.9988 1.0072 '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
_geom_angle_publ_flag
N3 Pd O1 92.82(7) . . ?
N3 Pd S1 84.26(5) . . ?
O1 Pd S1 177.07(5) . . ?
N3 Pd P1 173.95(5) . . ?
O1 Pd P1 91.19(5) . . ?
S1 Pd P1 91.74(2) . . ?
C8 S1 Pd 96.29(7) . . ?
C21 P1 C15 104.48(10) . . ?
C21 P1 C9 104.57(10) . . ?
C15 P1 C9 105.09(10) . . ?
C21 P1 Pd 114.39(7) . . ?
C15 P1 Pd 108.41(7) . . ?
C9 P1 Pd 118.66(8) . . ?
C1 O1 Pd 125.30(14) . . ?
C8 N2 N3 113.46(17) . . ?
C7 N3 N2 114.99(18) . . ?
C7 N3 Pd 124.29(15) . . ?
N2 N3 Pd 120.67(13) . . ?
O1 C1 C2 117.1(2) . . ?
O1 C1 C6 125.6(2) . . ?
C2 C1 C6 117.2(2) . . ?
C3 C2 C1 121.9(2) . . ?
C2 C3 C4 120.9(2) . . ?
C5 C4 C3 118.7(2) . . ?
C4 C5 C6 122.4(2) . . ?
C5 C6 C1 118.8(2) . . ?
C5 C6 C7 116.5(2) . . ?
C1 C6 C7 124.7(2) . . ?
N3 C7 C6 127.1(2) . . ?
N2 C8 N1 118.9(2) . . ?
N2 C8 S1 125.32(16) . . ?
N1 C8 S1 115.75(17) . . ?
C14 C9 C10 118.9(2) . . ?
C14 C9 P1 121.88(19) . . ?
C10 C9 P1 119.22(18) . . ?
C9 C10 C11 120.1(2) . . ?
C12 C11 C10 120.5(3) . . ?
C13 C12 C11 120.1(3) . . ?
C12 C13 C14 120.2(3) . . ?
C9 C14 C13 120.3(3) . . ?
C20 C15 C16 119.0(2) . . ?
C20 C15 P1 118.55(17) . . ?
C16 C15 P1 122.47(19) . . ?
C15 C16 C17 119.9(3) . . ?
C18 C17 C16 120.4(3) . . ?
C19 C18 C17 120.0(3) . . ?
C18 C19 C20 120.0(3) . . ?
C15 C20 C19 120.7(3) . . ?
C22 C21 C26 118.9(2) . . ?
C22 C21 P1 122.12(18) . . ?
C26 C21 P1 118.88(18) . . ?
C21 C22 C23 120.3(2) . . ?
C24 C23 C22 120.1(3) . . ?
C23 C24 C25 119.9(3) . . ?
C24 C25 C26 120.5(3) . . ?
C25 C26 C21 120.2(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd N3 2.0147(17) . ?
Pd O1 2.0157(16) . ?
Pd S1 2.2411(6) . ?
Pd P1 2.2711(5) . ?
S1 C8 1.748(2) . ?
P1 C21 1.820(2) . ?
P1 C15 1.822(2) . ?
P1 C9 1.823(2) . ?
O1 C1 1.306(3) . ?
N1 C8 1.354(3) . ?
N2 C8 1.289(3) . ?
N2 N3 1.397(2) . ?
N3 C7 1.290(3) . ?
C1 C2 1.412(3) . ?
C1 C6 1.415(3) . ?
C2 C3 1.368(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.365(4) . ?
C5 C6 1.409(3) . ?
C6 C7 1.434(3) . ?
C9 C14 1.372(3) . ?
C9 C10 1.380(3) . ?
C10 C11 1.385(3) . ?
C11 C12 1.358(4) . ?
C12 C13 1.357(4) . ?
C13 C14 1.392(4) . ?
C15 C20 1.377(3) . ?
C15 C16 1.382(3) . ?
C16 C17 1.383(4) . ?
C17 C18 1.374(5) . ?
C18 C19 1.357(4) . ?
C19 C20 1.388(4) . ?
C21 C22 1.383(3) . ?
C21 C26 1.389(3) . ?
C22 C23 1.388(4) . ?
C23 C24 1.371(4) . ?
C24 C25 1.372(4) . ?
C25 C26 1.377(4) . ?
