#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:18:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179747 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/43/7004324.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_7004324
loop_
_publ_author_name
'Lee, Jen-Jeh'
'Yang, Feng-Zhao'
'Lin, Ya-Fan'
'Chang, Ya-Chun'
'Yu, Kuo-Hsuan'
'Chang, Mu-Chieh'
'Lee, Gene-Hsiang'
'Liu, Yi-Hung'
'Wang, Yu'
'Liu, Shiuh-Tzung'
'Chen, Jwu-Ting'
_publ_section_title
;
 Unsymmetrical bidentate ligands of α-aminoaldimines leading to
 sterically controlled selectivity of geometrical isomerism in square
 planar coordination
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              5945
_journal_page_last               5956
_journal_paper_doi               10.1039/b805674a
_journal_year                    2008
_chemical_formula_sum            'C24 H35 F3 N2 O4 Pd S'
_chemical_formula_weight         611.00
_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                 100.40(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.150(3)
_cell_length_b                   9.955(4)
_cell_length_c                   21.114(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.00
_cell_measurement_theta_min      8.20
_cell_volume                     2718.6(14)
_computing_cell_refinement       'NONUIS CAD4'
_computing_data_collection       'NONIUS CAD4'
_computing_data_reduction        NRCSDP
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'NONIUS CAD4'
_diffrn_measurement_method       'ω-2θ 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4776
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   'empirical used psi-scan'
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0649P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                3370
_reflns_number_total             4776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805674a.txt
_cod_data_source_block           ic5866
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2718.7(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7004324
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.38776(2) 0.48004(3) 0.098741(14) 0.03796(12) Uani 1 1 d . . .
O1 O 0.5201(2) 0.4010(3) 0.15132(15) 0.0534(8) Uani 1 1 d . . .
N1 N 0.2559(2) 0.5560(3) 0.04736(16) 0.0413(8) Uani 1 1 d . . .
N2 N 0.2817(3) 0.3054(3) 0.09772(16) 0.0436(8) Uani 1 1 d . . .
C1 C 0.1745(3) 0.4925(4) 0.0552(2) 0.0470(10) Uani 1 1 d . . .
H1 H 0.1105 0.5200 0.0327 0.056 Uiso 1 1 calc R . .
C2 C 0.1801(3) 0.3747(5) 0.1001(2) 0.0489(10) Uani 1 1 d . . .
C3 C 0.1817(4) 0.4337(5) 0.1673(2) 0.0578(12) Uani 1 1 d . . .
H3A H 0.2430 0.4868 0.1797 0.087 Uiso 1 1 calc R . .
H3B H 0.1813 0.3620 0.1977 0.087 Uiso 1 1 calc R . .
H3C H 0.1218 0.4892 0.1667 0.087 Uiso 1 1 calc R . .
C4 C 0.0827(4) 0.2888(6) 0.0798(3) 0.0697(15) Uani 1 1 d . . .
H4A H 0.0225 0.3415 0.0828 0.105 Uiso 1 1 calc R . .
H4B H 0.0854 0.2124 0.1078 0.105 Uiso 1 1 calc R . .
H4C H 0.0791 0.2589 0.0363 0.105 Uiso 1 1 calc R . .
C5 C 0.3226(4) 0.2194(5) 0.1538(2) 0.0564(12) Uani 1 1 d . . .
H5A H 0.3305 0.2752 0.1920 0.068 Uiso 1 1 calc R . .
H5B H 0.3912 0.1901 0.1492 0.068 Uiso 1 1 calc R . .
C6 C 0.2614(5) 0.0952(6) 0.1660(3) 0.0846(19) Uani 1 1 d . . .
H6A H 0.1991 0.1222 0.1802 0.127 Uiso 1 1 calc R . .
H6B H 0.3024 0.0410 0.1986 0.127 Uiso 1 1 calc R . .
H6C H 0.2441 0.0443 0.1270 0.127 Uiso 1 1 calc R . .
C7 C 0.2761(4) 0.2303(5) 0.0362(2) 0.0609(13) Uani 1 1 d . . .
H7A H 0.2386 0.2843 0.0014 0.073 Uiso 1 1 calc R . .
H7B H 0.2372 0.1483 0.0385 0.073 Uiso 1 1 calc R . .
C8 C 0.3800(4) 0.1948(6) 0.0206(3) 0.0790(17) Uani 1 1 d . . .
H8A H 0.4205 0.2749 0.0202 0.118 Uiso 1 1 calc R . .
H8B H 0.3707 0.1528 -0.0210 0.118 Uiso 1 1 calc R . .
H8C H 0.4150 0.1339 0.0525 0.118 Uiso 1 1 calc R . .
C9 C 0.4711(3) 0.6501(4) 0.1047(2) 0.0425(9) Uani 1 1 d . . .
H9 H 0.4781 0.6823 0.0619 0.051 Uiso 1 1 calc R . .
C10 C 0.4273(3) 0.7597(5) 0.1429(3) 0.0580(12) Uani 1 1 d . . .
H10 H 0.3519 0.7691 0.1327 0.070 Uiso 1 1 calc R . .
C11 C 0.4875(4) 0.8901(5) 0.1349(3) 0.0731(16) Uani 1 1 d . . .
H11A H 0.4941 0.9038 0.0904 0.088 Uiso 1 1 calc R . .
H11B H 0.4539 0.9676 0.1498 0.088 Uiso 1 1 calc R . .
C12 C 0.5929(4) 0.8646(6) 0.1773(3) 0.0798(18) Uani 1 1 d . . .
H12A H 0.6478 0.8684 0.1522 0.096 Uiso 1 1 calc R . .
H12B H 0.6069 0.9298 0.2119 0.096 Uiso 1 1 calc R . .
C13 C 0.5824(4) 0.7242(6) 0.2034(2) 0.0640(14) Uani 1 1 d . . .
H13 H 0.6325 0.7020 0.2422 0.077 Uiso 1 1 calc R . .
C14 C 0.5789(3) 0.6240(4) 0.1472(2) 0.0457(10) Uani 1 1 d . . .
H14 H 0.6330 0.6473 0.1227 0.055 Uiso 1 1 calc R . .
C15 C 0.4693(4) 0.7222(6) 0.2119(3) 0.0707(15) Uani 1 1 d . . .
H15A H 0.4468 0.6342 0.2233 0.085 Uiso 1 1 calc R . .
H15B H 0.4543 0.7890 0.2424 0.085 Uiso 1 1 calc R . .
C16 C 0.5914(3) 0.4824(5) 0.1677(2) 0.0513(11) Uani 1 1 d . . .
C17 C 0.6884(4) 0.4329(7) 0.2091(3) 0.0803(17) Uani 1 1 d . . .
H17A H 0.6965 0.4747 0.2507 0.120 Uiso 1 1 calc R . .
H17B H 0.7466 0.4549 0.1893 0.120 Uiso 1 1 calc R . .
H17C H 0.6846 0.3372 0.2139 0.120 Uiso 1 1 calc R . .
C21 C 0.2465(3) 0.6729(4) 0.0067(2) 0.0433(10) Uani 1 1 d . . .
C22 C 0.1743(3) 0.7687(5) 0.0121(2) 0.0550(12) Uani 1 1 d . . .
H22 H 0.1306 0.7588 0.0418 0.066 Uiso 1 1 calc R . .
C23 C 0.1668(4) 0.8808(5) -0.0271(3) 0.0722(15) Uani 1 1 d . . .
H23 H 0.1172 0.9459 -0.0242 0.087 Uiso 1 1 calc R . .
C24 C 0.2322(5) 0.8966(6) -0.0704(3) 0.0785(17) Uani 1 1 d . . .
H24 H 0.2268 0.9723 -0.0966 0.094 Uiso 1 1 calc R . .
C25 C 0.3051(5) 0.8018(6) -0.0749(3) 0.0750(16) Uani 1 1 d . . .
H25 H 0.3498 0.8135 -0.1040 0.090 Uiso 1 1 calc R . .
C26 C 0.3132(4) 0.6877(5) -0.0365(2) 0.0592(12) Uani 1 1 d . . .
H26 H 0.3626 0.6225 -0.0398 0.071 Uiso 1 1 calc R . .
S1 S 0.92108(12) 0.68149(19) 0.13884(9) 0.0842(5) Uani 1 1 d . . .
O2 O 0.9535(3) 0.6181(5) 0.0860(2) 0.0979(14) Uani 1 1 d . . .
O3 O 0.8229(3) 0.7441(6) 0.1265(3) 0.1252(19) Uani 1 1 d . . .
O4 O 0.9446(5) 0.6081(7) 0.1988(3) 0.150(2) Uani 1 1 d . . .
C18 C 1.0079(6) 0.8190(7) 0.1562(3) 0.0867(18) Uani 1 1 d . . .
F1 F 1.1072(3) 0.7791(5) 0.1710(2) 0.1136(13) Uani 1 1 d . . .
F2 F 1.0034(4) 0.8972(5) 0.1039(2) 0.1316(16) Uani 1 1 d . . .
F3 F 0.9935(5) 0.8952(6) 0.2037(3) 0.162(2) 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'
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'
F F 0.0171 0.0103 '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
C9 Pd N1 97.12(15) . . ?
C9 Pd O1 83.63(15) . . ?
N1 Pd O1 179.16(13) . . ?
C9 Pd N2 173.05(14) . . ?
N1 Pd N2 79.15(13) . . ?
O1 Pd N2 100.07(13) . . ?
C16 O1 Pd 115.2(3) . . ?
C1 N1 C21 119.6(3) . . ?
C1 N1 Pd 113.7(3) . . ?
C21 N1 Pd 126.7(3) . . ?
C5 N2 C7 111.2(4) . . ?
C5 N2 C2 115.7(3) . . ?
C7 N2 C2 110.7(3) . . ?
C5 N2 Pd 107.9(3) . . ?
C7 N2 Pd 109.4(2) . . ?
C2 N2 Pd 101.5(2) . . ?
N1 C1 C2 121.4(4) . . ?
C1 C2 N2 106.2(3) . . ?
C1 C2 C3 106.0(4) . . ?
N2 C2 C3 109.9(3) . . ?
C1 C2 C4 108.4(4) . . ?
N2 C2 C4 115.7(4) . . ?
C3 C2 C4 110.0(4) . . ?
N2 C5 C6 118.6(4) . . ?
N2 C7 C8 114.0(4) . . ?
C10 C9 C14 101.9(3) . . ?
C10 C9 Pd 112.4(3) . . ?
C14 C9 Pd 109.0(3) . . ?
C15 C10 C9 103.0(4) . . ?
C15 C10 C11 101.9(4) . . ?
C9 C10 C11 107.0(4) . . ?
C12 C11 C10 103.1(4) . . ?
C13 C12 C11 103.5(4) . . ?
C12 C13 C15 102.0(5) . . ?
C12 C13 C14 107.9(4) . . ?
C15 C13 C14 100.8(4) . . ?
C16 C14 C13 113.9(4) . . ?
C16 C14 C9 111.7(3) . . ?
C13 C14 C9 103.5(3) . . ?
C10 C15 C13 94.5(4) . . ?
O1 C16 C14 120.3(4) . . ?
O1 C16 C17 118.1(5) . . ?
C14 C16 C17 121.6(4) . . ?
C22 C21 C26 120.9(4) . . ?
C22 C21 N1 120.1(4) . . ?
C26 C21 N1 119.0(4) . . ?
C21 C22 C23 119.3(5) . . ?
C24 C23 C22 120.4(5) . . ?
C25 C24 C23 120.1(5) . . ?
C24 C25 C26 120.5(5) . . ?
C21 C26 C25 118.8(5) . . ?
O2 S1 O3 116.5(3) . . ?
O2 S1 O4 114.7(4) . . ?
O3 S1 O4 115.3(3) . . ?
O2 S1 C18 103.5(3) . . ?
O3 S1 C18 103.3(4) . . ?
O4 S1 C18 100.4(4) . . ?
F3 C18 F2 107.8(6) . . ?
F3 C18 F1 105.3(6) . . ?
F2 C18 F1 105.0(5) . . ?
F3 C18 S1 115.6(5) . . ?
F2 C18 S1 110.1(5) . . ?
F1 C18 S1 112.4(5) . . ?
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 C9 2.008(4) . ?
Pd N1 2.019(3) . ?
Pd O1 2.045(3) . ?
Pd N2 2.227(3) . ?
O1 C16 1.240(6) . ?
N1 C1 1.280(5) . ?
N1 C21 1.438(5) . ?
N2 C5 1.481(5) . ?
N2 C7 1.488(5) . ?
N2 C2 1.513(5) . ?
C1 C2 1.501(6) . ?
C2 C3 1.533(6) . ?
C2 C4 1.536(6) . ?
C5 C6 1.522(7) . ?
C7 C8 1.504(7) . ?
C9 C10 1.530(6) . ?
C9 C14 1.556(5) . ?
C10 C15 1.510(7) . ?
C10 C11 1.545(7) . ?
C11 C12 1.529(7) . ?
C12 C13 1.518(8) . ?
C13 C15 1.530(7) . ?
C13 C14 1.545(6) . ?
C14 C16 1.475(6) . ?
C16 C17 1.495(6) . ?
C21 C22 1.366(6) . ?
C21 C26 1.384(6) . ?
C22 C23 1.382(7) . ?
C23 C24 1.371(8) . ?
C24 C25 1.361(8) . ?
C25 C26 1.388(7) . ?
S1 O2 1.412(4) . ?
S1 O3 1.414(5) . ?
S1 O4 1.445(5) . ?
S1 C18 1.778(8) . ?
C18 F3 1.298(7) . ?
C18 F2 1.344(7) . ?
C18 F1 1.346(7) . ?
