#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:18:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179747 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/43/7004327.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_7004327
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            'C14 H22 Cl2 N2 Pd'
_chemical_formula_weight         395.64
_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                 91.400(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.352(3)
_cell_length_b                   7.9957(8)
_cell_length_c                   14.633(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.77
_cell_measurement_theta_min      9.50
_cell_volume                     1678.7(5)
_computing_cell_refinement       'NONIUS CAD4'
_computing_data_collection       'NONIUS CAD4'
_computing_data_reduction        NRDSDP
_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    0.0170
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3851
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   'empirical used psi-scan'
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0042(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   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0364P)²+0.8820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                3274
_reflns_number_total             3851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805674a.txt
_cod_data_source_block           ic5182
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004327
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.222143(12) 0.15381(2) 0.017951(11) 0.03289(8) Uani 1 1 d . . .
Cl1 Cl 0.14676(5) 0.08585(12) -0.11708(4) 0.0583(2) Uani 1 1 d . . .
Cl2 Cl 0.26299(6) 0.40302(10) -0.04571(5) 0.05563(19) Uani 1 1 d . . .
N1 N 0.28135(13) 0.2090(3) 0.14141(12) 0.0331(4) Uani 1 1 d . . .
N2 N 0.19258(15) -0.0691(3) 0.08951(14) 0.0414(5) Uani 1 1 d . . .
C1 C 0.24840(18) 0.1230(3) 0.20583(17) 0.0406(6) Uani 1 1 d . . .
H1A H 0.2699 0.1402 0.2655 0.049 Uiso 1 1 calc R . .
C2 C 0.1745(2) -0.0070(4) 0.18623(17) 0.0502(7) Uani 1 1 d . . .
C3 C 0.0821(2) 0.0862(6) 0.1886(3) 0.0824(13) Uani 1 1 d . . .
H3A H 0.0775 0.1616 0.1376 0.124 Uiso 1 1 calc R . .
H3B H 0.0788 0.1483 0.2446 0.124 Uiso 1 1 calc R . .
H3C H 0.0317 0.0073 0.1850 0.124 Uiso 1 1 calc R . .
C4 C 0.1810(4) -0.1434(5) 0.2605(2) 0.0941(16) Uani 1 1 d . . .
H4A H 0.1681 -0.0950 0.3189 0.141 Uiso 1 1 calc R . .
H4B H 0.2426 -0.1904 0.2620 0.141 Uiso 1 1 calc R . .
H4C H 0.1363 -0.2297 0.2468 0.141 Uiso 1 1 calc R . .
C5 C 0.1127(3) -0.1653(4) 0.0466(2) 0.0610(9) Uani 1 1 d . . .
H5A H 0.0587 -0.0925 0.0457 0.073 Uiso 1 1 calc R . .
H5B H 0.1280 -0.1865 -0.0166 0.073 Uiso 1 1 calc R . .
C6 C 0.0839(3) -0.3286(5) 0.0876(3) 0.0796(12) Uani 1 1 d . . .
H6A H 0.0392 -0.3823 0.0476 0.119 Uiso 1 1 calc R . .
H6B H 0.0566 -0.3087 0.1458 0.119 Uiso 1 1 calc R . .
H6C H 0.1376 -0.3993 0.0956 0.119 Uiso 1 1 calc R . .
C7 C 0.2812(3) -0.1727(4) 0.0899(3) 0.0659(9) Uani 1 1 d . . .
H7A H 0.3234 -0.1288 0.1368 0.079 Uiso 1 1 calc R . .
H7B H 0.2655 -0.2862 0.1072 0.079 Uiso 1 1 calc R . .
C8 C 0.3308(4) -0.1790(5) 0.0035(4) 0.0951(15) Uani 1 1 d . . .
H8A H 0.3864 -0.2446 0.0115 0.143 Uiso 1 1 calc R . .
H8B H 0.3472 -0.0675 -0.0146 0.143 Uiso 1 1 calc R . .
H8C H 0.2914 -0.2287 -0.0429 0.143 Uiso 1 1 calc R . .
C21 C 0.35183(16) 0.3321(3) 0.16093(16) 0.0331(5) Uani 1 1 d . . .
C22 C 0.34386(19) 0.4368(3) 0.23492(18) 0.0447(6) Uani 1 1 d . . .
H22A H 0.2920 0.4308 0.2717 0.054 Uiso 1 1 calc R . .
C23 C 0.4144(2) 0.5521(4) 0.2540(2) 0.0597(8) Uani 1 1 d . . .
H23A H 0.4099 0.6231 0.3040 0.072 Uiso 1 1 calc R . .
C24 C 0.4904(2) 0.5616(4) 0.1993(2) 0.0611(8) Uani 1 1 d . . .
H24A H 0.5371 0.6395 0.2119 0.073 Uiso 1 1 calc R . .
C25 C 0.49768(19) 0.4560(4) 0.1258(2) 0.0518(7) Uani 1 1 d . . .
H25A H 0.5497 0.4617 0.0893 0.062 Uiso 1 1 calc R . .
C26 C 0.42850(18) 0.3418(3) 0.10592(18) 0.0417(6) Uani 1 1 d . . .
H26A H 0.4333 0.2715 0.0556 0.050 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'
Cl Cl 0.1484 0.1585 '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
N1 Pd N2 80.03(8) . . ?
N1 Pd Cl2 93.87(6) . . ?
N2 Pd Cl2 173.87(6) . . ?
N1 Pd Cl1 176.33(6) . . ?
N2 Pd Cl1 97.51(6) . . ?
Cl2 Pd Cl1 88.61(3) . . ?
C1 N1 C21 119.9(2) . . ?
C1 N1 Pd 112.90(16) . . ?
C21 N1 Pd 127.23(15) . . ?
C5 N2 C7 110.6(3) . . ?
C5 N2 C2 114.1(2) . . ?
C7 N2 C2 109.6(2) . . ?
C5 N2 Pd 112.58(18) . . ?
C7 N2 Pd 106.50(16) . . ?
C2 N2 Pd 103.04(16) . . ?
N1 C1 C2 120.4(2) . . ?
C1 C2 C3 105.5(3) . . ?
C1 C2 N2 105.40(19) . . ?
C3 C2 N2 110.3(2) . . ?
C1 C2 C4 108.9(2) . . ?
C3 C2 C4 111.6(3) . . ?
N2 C2 C4 114.5(3) . . ?
C6 C5 N2 119.5(3) . . ?
C8 C7 N2 116.1(3) . . ?
C22 C21 C26 120.5(2) . . ?
C22 C21 N1 120.2(2) . . ?
C26 C21 N1 119.4(2) . . ?
C21 C22 C23 119.1(3) . . ?
C24 C23 C22 120.3(3) . . ?
C23 C24 C25 120.0(3) . . ?
C24 C25 C26 120.4(3) . . ?
C25 C26 C21 119.7(3) . . ?
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 N1 2.0262(19) . ?
Pd N2 2.115(2) . ?
Pd Cl2 2.2822(7) . ?
Pd Cl1 2.2947(8) . ?
N1 C1 1.268(3) . ?
N1 C21 1.435(3) . ?
N2 C5 1.505(3) . ?
N2 C7 1.517(4) . ?
N2 C2 1.528(3) . ?
C1 C2 1.507(3) . ?
C2 C3 1.522(5) . ?
C2 C4 1.540(4) . ?
C5 C6 1.499(4) . ?
C7 C8 1.468(6) . ?
C21 C22 1.376(3) . ?
C21 C26 1.381(3) . ?
C22 C23 1.392(4) . ?
C23 C24 1.371(4) . ?
C24 C25 1.372(4) . ?
C25 C26 1.375(4) . ?
