#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:48:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178668 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/79/4077969.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_4077969
loop_
_publ_author_name
'Zeits, Paul D.'
'Rachiero, Giovanni Pietro'
'Hampel, Frank'
'Reibenspies, Joseph H.'
'Gladysz, John A.'
_publ_section_title
;
 Gyroscope-Like Platinum and Palladium Complexes with Trans-Spanning
 Bis(pyridine) Ligands
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2854
_journal_paper_doi               10.1021/om201145x
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C26 H38 Cl2 N2 O4 Pt'
_chemical_formula_weight         708.57
_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                104.7220(10)
_cell_angle_beta                 98.4020(10)
_cell_angle_gamma                113.0700(10)
_cell_formula_units_Z            1
_cell_length_a                   8.4076(2)
_cell_length_b                   9.4946(2)
_cell_length_c                   9.5479(2)
_cell_measurement_reflns_used    2898
_cell_measurement_temperature    173(2)
_cell_volume                     651.84(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL NT'
_computing_publication_material  'SHELXTL NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0261
_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       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5680
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    5.622
_exptl_absorpt_correction_T_max  0.6033
_exptl_absorpt_correction_T_min  0.3338
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.964
_refine_diff_density_min         -2.243
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2993
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0213
_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)+(0.0357P)²+0.5053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                2993
_reflns_number_total             2993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201145x_si_002.cif
_cod_data_source_block           gr03=trans-18b
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        651.84(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077969
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
Pt1 Pt 1.5000 0.5000 0.5000 0.01722(6) Uani 1 2 d S
Cl1 Cl 1.53993(10) 0.75756(9) 0.62928(8) 0.02428(15) Uani 1 1 d .
C1 C 1.6605(4) 0.4318(5) 0.7733(4) 0.0303(7) Uani 1 1 d .
H1A H 1.6053 0.5020 0.8151 0.036 Uiso 1 1 calc R
H1B H 1.5669 0.3361 0.6885 0.036 Uiso 1 1 calc R
O2 O 1.7229(3) 0.3786(3) 0.8864(3) 0.0303(5) Uani 1 1 d .
C3 C 1.6586(4) 0.2055(4) 0.8390(4) 0.0291(7) Uani 1 1 d .
H3A H 1.7251 0.1783 0.9139 0.035 Uiso 1 1 calc R
H3B H 1.6828 0.1676 0.7415 0.035 Uiso 1 1 calc R
C4 C 1.4592(4) 0.1170(4) 0.8219(4) 0.0278(6) Uani 1 1 d .
H4A H 1.4208 -0.0018 0.7869 0.033 Uiso 1 1 calc R
H4B H 1.3927 0.1406 0.7438 0.033 Uiso 1 1 calc R
C5 C 1.4099(5) 0.1652(5) 0.9675(4) 0.0330(7) Uani 1 1 d .
H5A H 1.4754 0.2853 1.0150 0.040 Uiso 1 1 calc R
H5B H 1.4535 0.1181 1.0368 0.040 Uiso 1 1 calc R
C6 C 1.2108(5) 0.1135(6) 0.9530(5) 0.0429(10) Uani 1 1 d D
H6A H 1.1903 0.1298 1.0509 0.051 Uiso 1 1 d R
H6B H 1.1436 -0.0003 0.8946 0.051 Uiso 1 1 d R
C7 C 1.1449(6) 0.2137(5) 0.8731(5) 0.0294(9) Uani 0.807(8) 1 d PD
H7A H 1.2470 0.3071 0.8740 0.035 Uiso 0.807(8) 1 d PR
H7B H 1.0728 0.2512 0.9266 0.035 Uiso 0.807(8) 1 d PR
C7' C 1.085(2) 0.078(2) 0.7919(16) 0.0294(9) Uani 0.19 1 d PD
H7'A H 0.9644 -0.0039 0.7734 0.035 Uiso 0.193(8) 1 d PR
H7'B H 1.1339 0.0447 0.7119 0.035 Uiso 0.193(8) 1 d PR
C8 C 1.0350(5) 0.1085(5) 0.7118(4) 0.0257(9) Uani 0.807(8) 1 d PD
H8A H 0.9215 0.0283 0.7120 0.031 Uiso 0.807(8) 1 d PR
H8B H 1.0975 0.0520 0.6662 0.031 Uiso 0.807(8) 1 d PR
C8' C 1.092(2) 0.2424(19) 0.8084(18) 0.0257(9) Uani 0.19 1 d PD
H8'A H 1.2135 0.3237 0.8600 0.031 Uiso 0.193(8) 1 d PR
H8'B H 1.0178 0.2586 0.8718 0.031 Uiso 0.193(8) 1 d PR
O9 O 1.0031(4) 0.2005(4) 0.6226(4) 0.0252(8) Uani 0.807(8) 1 d PD
O9' O 1.0354(18) 0.2670(19) 0.6728(15) 0.0252(8) Uani 0.19 1 d PD
C10 C 1.1617(4) 0.2954(4) 0.5862(4) 0.0270(6) Uani 1 1 d D
H10A H 1.2254 0.2325 0.5594 0.032 Uiso 1 1 d R
H10B H 1.2401 0.3912 0.6715 0.032 Uiso 1 1 d R
N11 N 1.7650(3) 0.5694(3) 0.5973(3) 0.0179(5) Uani 1 1 d .
C12 C 1.8957(4) 0.6573(4) 0.5438(3) 0.0205(5) Uani 1 1 d .
C13 C 2.0743(4) 0.7019(4) 0.6062(3) 0.0232(6) Uani 1 1 d .
H13A H 2.1644 0.7639 0.5673 0.028 Uiso 1 1 calc R
C14 C 2.1209(4) 0.6557(4) 0.7254(4) 0.0243(6) Uani 1 1 d .
H14A H 2.2434 0.6846 0.7687 0.029 Uiso 1 1 calc R
C15 C 1.9880(4) 0.5669(4) 0.7815(3) 0.0235(6) Uani 1 1 d .
H15A H 2.0181 0.5350 0.8642 0.028 Uiso 1 1 calc R
C16 C 1.8114(4) 0.5254(4) 0.7159(3) 0.0203(5) 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
N11 Pt1 N11 180.000(1) . 2_866
N11 Pt1 Cl1 90.64(7) . 2_866
N11 Pt1 Cl1 89.36(7) 2_866 2_866
N11 Pt1 Cl1 89.36(7) . .
N11 Pt1 Cl1 90.64(7) 2_866 .
Cl1 Pt1 Cl1 180.00(2) 2_866 .
O2 C1 C16 111.4(3) . .
C1 O2 C3 113.2(3) . .
O2 C3 C4 112.1(3) . .
C3 C4 C5 112.9(3) . .
C4 C5 C6 116.1(3) . .
C5 C6 C7 110.2(3) . .
C5 C6 C7' 117.4(7) . .
C7 C6 C7' 43.6(6) . .
C8' C7 C7' 93.6(12) . .
C8' C7 C8 53.6(11) . .
C7' C7 C8 40.3(7) . .
C8' C7 C6 163.6(12) . .
C7' C7 C6 70.0(7) . .
C8 C7 C6 110.1(4) . .
C8 C7' C7 88.7(12) . .
C8 C7' C8' 53.9(10) . .
C7 C7' C8' 35.1(7) . .
C8 C7' C6 154.5(15) . .
C7 C7' C6 66.4(7) . .
C8' C7' C6 101.5(11) . .
C7' C8 C8' 85.6(10) . .
C7' C8 O9 162.9(10) . .
C8' C8 O9 79.1(7) . .
C7' C8 C7 51.0(10) . .
C8' C8 C7 34.8(7) . .
O9 C8 C7 113.0(3) . .
C7' C8 O9' 142.1(11) . .
C8' C8 O9' 57.4(8) . .
O9 C8 O9' 21.7(5) . .
C7 C8 O9' 91.3(6) . .
C7 C8' C8 91.5(13) . .
C7 C8' O9' 161.1(18) . .
C8 C8' O9' 76.2(11) . .
C7 C8' C7' 51.3(10) . .
C8 C8' C7' 40.5(7) . .
O9' C8' C7' 116.3(14) . .
C7 C8' O9 145.1(16) . .
C8 C8' O9 56.0(6) . .
O9' C8' O9 20.3(7) . .
C7' C8' O9 96.2(10) . .
O9' O9 C8 98.3(14) . .
O9' O9 C10 76.5(12) . .
C8 O9 C10 112.5(3) . .
O9' O9 C8' 53.4(14) . .
C8 O9 C8' 44.9(6) . .
C10 O9 C8' 99.7(6) . .
O9 O9' C8' 106.3(18) . .
O9 O9' C10 78.7(12) . .
C8' O9' C10 115.1(11) . .
O9 O9' C8 60.0(13) . .
C8' O9' C8 46.4(8) . .
C10 O9' C8 102.1(9) . .
O9' C10 O9 24.7(6) . .
O9' C10 C12 112.3(6) . 2_866
O9 C10 C12 108.1(3) . 2_866
C12 N11 C16 119.1(2) . .
C12 N11 Pt1 120.76(19) . .
C16 N11 Pt1 120.10(19) . .
N11 C12 C13 121.4(3) . .
N11 C12 C10 117.2(3) . 2_866
C13 C12 C10 121.4(3) . 2_866
C14 C13 C12 119.4(3) . .
C13 C14 C15 119.5(3) . .
C16 C15 C14 119.1(3) . .
N11 C16 C15 121.5(3) . .
N11 C16 C1 116.7(2) . .
C15 C16 C1 121.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N11 2.048(2) .
Pt1 N11 2.048(2) 2_866
Pt1 Cl1 2.3060(7) 2_866
Pt1 Cl1 2.3060(7) .
C1 O2 1.420(4) .
C1 C16 1.505(4) .
O2 C3 1.433(4) .
C3 C4 1.513(5) .
C4 C5 1.519(5) .
C5 C6 1.522(5) .
C6 C7 1.566(6) .
C6 C7' 1.605(14) .
C7 C8' 0.868(15) .
C7 C7' 1.179(17) .
C7 C8 1.518(6) .
C7' C8 0.982(14) .
C7' C8' 1.507(16) .
C8 C8' 1.222(17) .
C8 O9 1.434(5) .
C8 O9' 1.639(15) .
C8' O9' 1.421(15) .
C8' O9 1.699(16) .
O9 O9' 0.613(14) .
O9 C10 1.437(4) .
O9' C10 1.425(12) .
C10 C12 1.501(4) 2_866
N11 C12 1.351(4) .
N11 C16 1.359(4) .
C12 C13 1.379(4) .
C12 C10 1.501(4) 2_866
C13 C14 1.378(4) .
C14 C15 1.383(4) .
C15 C16 1.377(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C16 C1 O2 C3 -111.3(3) . .
C1 O2 C3 C4 -70.1(3) . .
O2 C3 C4 C5 -60.0(4) . .
C3 C4 C5 C6 166.2(3) . .
C4 C5 C6 C7 -70.1(5) . .
C4 C5 C6 C7' -22.7(8) . .
C5 C6 C7 C8' 110(4) . .
C7' C6 C7 C8' 1(4) . .
C5 C6 C7 C7' 108.9(10) . .
C5 C6 C7 C8 104.8(4) . .
C7' C6 C7 C8 -4.0(9) . .
C8' C7 C7' C8 6.2(15) . .
C6 C7 C7' C8 -174.2(13) . .
C8 C7 C7' C8' -6.2(15) . .
C6 C7 C7' C8' 179.6(12) . .
C8' C7 C7' C6 -179.6(12) . .
C8 C7 C7' C6 174.2(13) . .
C5 C6 C7' C8 -78(4) . .
C7 C6 C7' C8 14(3) . .
C5 C6 C7' C7 -91.2(8) . .
C5 C6 C7' C8' -91.5(11) . .
C7 C6 C7' C8' -0.2(7) . .
C7 C7' C8 C8' -4.4(11) . .
C6 C7' C8 C8' -17(4) . .
C7 C7' C8 O9 22(4) . .
C8' C7' C8 O9 26(4) . .
C6 C7' C8 O9 9(7) . .
C8' C7' C8 C7 4.4(11) . .
C6 C7' C8 C7 -13(3) . .
C7 C7' C8 O9' 7(2) . .
C8' C7' C8 O9' 11.7(18) . .
C6 C7' C8 O9' -5(5) . .
C8' C7 C8 C7' -172.3(19) . .
C6 C7 C8 C7' 5.8(13) . .
C7' C7 C8 C8' 172.3(19) . .
C6 C7 C8 C8' 178.1(14) . .
C8' C7 C8 O9 14.5(14) . .
C7' C7 C8 O9 -173.2(14) . .
C6 C7 C8 O9 -167.4(3) . .
C8' C7 C8 O9' 12.2(14) . .
C7' C7 C8 O9' -175.5(14) . .
C6 C7 C8 O9' -169.7(5) . .
C7' C7 C8' C8 -5.0(12) . .
C6 C7 C8' C8 -6(5) . .
C7' C7 C8' O9' -54(6) . .
C8 C7 C8' O9' -49(5) . .
C6 C7 C8' O9' -55(8) . .
C8 C7 C8' C7' 5.0(12) . .
C6 C7 C8' C7' -1(4) . .
C7' C7 C8' O9 -25(3) . .
C8 C7 C8' O9 -19.9(18) . .
C6 C7 C8' O9 -26(6) . .
C7' C8 C8' C7 6.0(15) . .
O9 C8 C8' C7 -166.4(13) . .
O9' C8 C8' C7 -165.5(17) . .
C7' C8 C8' O9' 171.5(13) . .
O9 C8 C8' O9' -0.9(7) . .
C7 C8 C8' O9' 165.5(17) . .
O9 C8 C8' C7' -172.4(11) . .
C7 C8 C8' C7' -6.0(15) . .
O9' C8 C8' C7' -171.5(13) . .
C7' C8 C8' O9 172.4(11) . .
C7 C8 C8' O9 166.4(13) . .
O9' C8 C8' O9 0.9(7) . .
C8 C7' C8' C7 -172.3(19) . .
C6 C7' C8' C7 0.4(11) . .
C7 C7' C8' C8 172.3(19) . .
C6 C7' C8' C8 172.7(16) . .
C8 C7' C8' O9' -9.2(14) . .
C7 C7' C8' O9' 163(2) . .
C6 C7' C8' O9' 163.4(12) . .
C8 C7' C8' O9 -6.3(9) . .
C7 C7' C8' O9 166.0(16) . .
C6 C7' C8' O9 166.3(9) . .
C7' C8 O9 O9' -25(4) . .
C8' C8 O9 O9' 2.1(15) . .
C7 C8 O9 O9' -6.3(13) . .
C7' C8 O9 C10 54(4) . .
C8' C8 O9 C10 80.9(8) . .
C7 C8 O9 C10 72.5(4) . .
O9' C8 O9 C10 78.8(13) . .
C7' C8 O9 C8' -27(4) . .
C7 C8 O9 C8' -8.4(8) . .
O9' C8 O9 C8' -2.1(15) . .
C7 C8' O9 O9' -153(3) . .
C8 C8' O9 O9' -177.4(19) . .
C7' C8' O9 O9' -172(2) . .
C7 C8' O9 C8 24(2) . .
O9' C8' O9 C8 177.4(19) . .
C7' C8' O9 C8 5.0(7) . .
C7 C8' O9 C10 -88(3) . .
C8 C8' O9 C10 -112.3(6) . .
O9' C8' O9 C10 65.1(16) . .
C7' C8' O9 C10 -107.3(10) . .
C8 O9 O9' C8' -1.9(13) . .
C10 O9 O9' C8' -113.1(13) . .
C8 O9 O9' C10 111.3(4) . .
C8' O9 O9' C10 113.1(13) . .
C10 O9 O9' C8 -111.3(4) . .
C8' O9 O9' C8 1.9(13) . .
C7 C8' O9' O9 53(6) . .
C8 C8' O9' O9 2.2(16) . .
C7' C8' O9' O9 8(2) . .
C7 C8' O9' C10 -32(6) . .
C8 C8' O9' C10 -82.7(13) . .
C7' C8' O9' C10 -76.6(17) . .
O9 C8' O9' C10 -85.0(18) . .
C7 C8' O9' C8 51(5) . .
C7' C8' O9' C8 6.2(9) . .
O9 C8' O9' C8 -2.2(16) . .
C7' C8 O9' O9 168.6(19) . .
C8' C8 O9' O9 -177.5(17) . .
C7 C8 O9' O9 174.2(12) . .
C7' C8 O9' C8' -14(2) . .
O9 C8 O9' C8' 177.5(18) . .
C7 C8 O9' C8' -8.2(10) . .
C7' C8 O9' C10 99.4(19) . .
C8' C8 O9' C10 113.3(13) . .
O9 C8 O9' C10 -69.2(11) . .
C7 C8 O9' C10 105.0(8) . .
C8' O9' C10 O9 103(2) . .
C8 O9' C10 O9 55.6(12) . .
O9 O9' C10 C12 84.8(14) . 2_866
C8' O9' C10 C12 -172.3(10) . 2_866
C8 O9' C10 C12 140.4(5) . 2_866
C8 O9 C10 O9' -93.5(15) . .
C8' O9 C10 O9' -48.5(15) . .
O9' O9 C10 C12 -104.3(15) . 2_866
C8 O9 C10 C12 162.2(3) . 2_866
C8' O9 C10 C12 -152.8(6) . 2_866
N11 Pt1 N11 C12 39(100) 2_866 .
Cl1 Pt1 N11 C12 100.4(2) 2_866 .
Cl1 Pt1 N11 C12 -79.6(2) . .
N11 Pt1 N11 C16 -140(100) 2_866 .
Cl1 Pt1 N11 C16 -78.8(2) 2_866 .
Cl1 Pt1 N11 C16 101.2(2) . .
C16 N11 C12 C13 0.6(4) . .
Pt1 N11 C12 C13 -178.6(2) . .
C16 N11 C12 C10 -179.4(3) . 2_866
Pt1 N11 C12 C10 1.4(4) . 2_866
N11 C12 C13 C14 0.1(5) . .
C10 C12 C13 C14 -179.9(3) 2_866 .
C12 C13 C14 C15 -0.7(5) . .
C13 C14 C15 C16 0.5(5) . .
C12 N11 C16 C15 -0.7(4) . .
Pt1 N11 C16 C15 178.5(2) . .
C12 N11 C16 C1 178.3(3) . .
Pt1 N11 C16 C1 -2.5(4) . .
C14 C15 C16 N11 0.2(5) . .
C14 C15 C16 C1 -178.8(3) . .
O2 C1 C16 N11 174.0(3) . .
O2 C1 C16 C15 -7.0(5) . .
