#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:33:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179729 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/25/7002540.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_7002540
loop_
_publ_author_name
'Lin, Ya-Chi'
'Yu, Kuo-Hsuan'
'Huang, Shou-Ling'
'Liu, Yi-Hung'
'Wang, Yu'
'Liu, Shiuh-Tzung'
'Chen, Jwu-Ting'
_publ_section_title
;
 Alternating ethylene-norbornene copolymerization catalyzed by cationic
 organopalladium complexes bearing hemilabile bidentate ligands of
 α-amino-pyridines
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              9058
_journal_page_last               9067
_journal_paper_doi               10.1039/b912068h
_journal_year                    2009
_chemical_formula_sum            'C15 H19 Cl N2 Pd'
_chemical_formula_weight         369.17
_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                110.5170(19)
_cell_angle_beta                 105.1710(19)
_cell_angle_gamma                98.641(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4240(3)
_cell_length_b                   9.6334(3)
_cell_length_c                   10.8944(4)
_cell_measurement_reflns_used    32654
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     770.00(5)
_computing_cell_refinement       'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_data_collection       'COLLECT (Nonius BV)'
_computing_data_reduction        'HKL Denzo & Scalepack (Otwinowski & Minor)'
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_method       CCD
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5884
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3469
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0491P)²+0.5828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                2990
_reflns_number_total             3469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912068h.txt
_cod_data_source_block           ic10905
_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               7002540
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
Pd1 Pd 1.01887(3) 0.45277(3) 0.83731(3) 0.04322(15) Uani 1 1 d . . .
Cl1 Cl 1.27619(12) 0.64041(11) 0.95874(11) 0.0577(3) Uani 1 1 d . . .
N1 N 1.1045(4) 0.2651(3) 0.8671(3) 0.0441(6) Uani 1 1 d . . .
N2 N 0.7843(4) 0.2813(3) 0.7338(3) 0.0455(7) Uani 1 1 d D . .
H2 H 0.755(6) 0.327(5) 0.809(3) 0.066(14) Uiso 1 1 d D . .
C1 C 0.9129(5) 0.6110(4) 0.7912(5) 0.0578(10) Uani 1 1 d . . .
H1A H 0.7944 0.5644 0.7359 0.087 Uiso 1 1 calc R . .
H1B H 0.9708 0.6495 0.7398 0.087 Uiso 1 1 calc R . .
H1C H 0.9231 0.6944 0.8759 0.087 Uiso 1 1 calc R . .
C2 C 1.2635(5) 0.2686(4) 0.9372(4) 0.0487(8) Uani 1 1 d . . .
H2A H 1.3496 0.3595 0.9739 0.058 Uiso 1 1 calc R . .
C3 C 1.3034(5) 0.1430(5) 0.9563(4) 0.0538(9) Uani 1 1 d . . .
H3A H 1.4152 0.1477 1.0025 0.065 Uiso 1 1 calc R . .
C4 C 1.1747(5) 0.0097(5) 0.9060(5) 0.0569(10) Uani 1 1 d . . .
H4A H 1.1980 -0.0762 0.9198 0.068 Uiso 1 1 calc R . .
C5 C 1.0108(5) 0.0053(4) 0.8349(4) 0.0534(9) Uani 1 1 d . . .
H5A H 0.9222 -0.0835 0.8001 0.064 Uiso 1 1 calc R . .
C6 C 0.9803(5) 0.1345(4) 0.8160(4) 0.0481(8) Uani 1 1 d . . .
C7 C 0.8049(5) 0.1291(4) 0.7316(5) 0.0668(12) Uani 1 1 d . . .
H7A H 0.7790 0.0580 0.6358 0.080 Uiso 1 1 calc R . .
H7B H 0.7223 0.0890 0.7667 0.080 Uiso 1 1 calc R . .
C8 C 0.6795(5) 0.2710(4) 0.5994(4) 0.0484(8) Uani 1 1 d . . .
C9 C 0.5176(5) 0.2945(5) 0.5846(4) 0.0532(9) Uani 1 1 d . . .
C10 C 0.4224(5) 0.2939(5) 0.4588(5) 0.0620(11) Uani 1 1 d . . .
H10A H 0.3142 0.3095 0.4473 0.074 Uiso 1 1 calc R . .
C11 C 0.4858(7) 0.2707(6) 0.3527(5) 0.0729(13) Uani 1 1 d . . .
H11A H 0.4213 0.2720 0.2698 0.087 Uiso 1 1 calc R . .
C12 C 0.6436(7) 0.2456(7) 0.3674(5) 0.0842(15) Uani 1 1 d . . .
H12A H 0.6839 0.2278 0.2930 0.101 Uiso 1 1 calc R . .
C13 C 0.7455(6) 0.2461(6) 0.4907(5) 0.0703(12) Uani 1 1 d . . .
C14 C 0.4430(6) 0.3207(8) 0.6990(6) 0.0897(18) Uani 1 1 d . . .
H14A H 0.5231 0.3182 0.7787 0.134 Uiso 1 1 calc R . .
H14B H 0.3393 0.2414 0.6674 0.134 Uiso 1 1 calc R . .
H14C H 0.4188 0.4191 0.7243 0.134 Uiso 1 1 calc R . .
C15 C 0.9230(8) 0.2255(9) 0.5054(6) 0.112(2) Uani 1 1 d . . .
H15A H 0.9756 0.2284 0.5961 0.168 Uiso 1 1 calc R . .
H15B H 0.9902 0.3068 0.4940 0.168 Uiso 1 1 calc R . .
H15C H 0.9160 0.1282 0.4354 0.168 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
C1 Pd1 N2 92.26(14) . . ?
C1 Pd1 N1 173.16(14) . . ?
N2 Pd1 N1 81.19(11) . . ?
C1 Pd1 Cl1 88.68(12) . . ?
N2 Pd1 Cl1 177.83(9) . . ?
N1 Pd1 Cl1 97.93(8) . . ?
C6 N1 C2 118.6(3) . . ?
C6 N1 Pd1 114.2(2) . . ?
C2 N1 Pd1 127.1(2) . . ?
C8 N2 C7 113.1(3) . . ?
C8 N2 Pd1 117.2(2) . . ?
C7 N2 Pd1 111.6(2) . . ?
C8 N2 H2 118(3) . . ?
C7 N2 H2 106(3) . . ?
Pd1 N2 H2 87(3) . . ?
Pd1 C1 H1A 109.5 . . ?
Pd1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pd1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 122.5(3) . . ?
N1 C2 H2A 118.8 . . ?
C3 C2 H2A 118.8 . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
N1 C6 C5 121.9(3) . . ?
N1 C6 C7 118.2(3) . . ?
C5 C6 C7 119.8(3) . . ?
N2 C7 C6 114.2(3) . . ?
N2 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
N2 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C13 121.2(4) . . ?
C9 C8 N2 118.7(4) . . ?
C13 C8 N2 120.0(4) . . ?
C10 C9 C8 118.4(4) . . ?
C10 C9 C14 119.1(4) . . ?
C8 C9 C14 122.4(4) . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 C13 121.6(5) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C12 C13 C8 117.6(4) . . ?
C12 C13 C15 120.1(5) . . ?
C8 C13 C15 122.3(4) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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
Pd1 C1 2.021(4) . ?
Pd1 N2 2.110(3) . ?
Pd1 N1 2.139(3) . ?
Pd1 Cl1 2.3156(9) . ?
N1 C6 1.340(5) . ?
N1 C2 1.346(5) . ?
N2 C8 1.459(5) . ?
N2 C7 1.495(5) . ?
N2 H2 0.905(19) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.372(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.379(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.380(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.505(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.393(5) . ?
C8 C13 1.398(6) . ?
C9 C10 1.392(5) . ?
C9 C14 1.500(7) . ?
C10 C11 1.360(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.365(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.390(7) . ?
C12 H12A 0.9300 . ?
C13 C15 1.513(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
