#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:48:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178668 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/79/4077968.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_4077968
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            'C22 H30 Cl2 N2 O4 Pt'
_chemical_formula_weight         652.47
_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                 115.322(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9107(3)
_cell_length_b                   18.5383(6)
_cell_length_c                   8.6614(3)
_cell_measurement_reflns_used    2487
_cell_measurement_temperature    173(2)
_cell_volume                     1148.16(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4714
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    6.375
_exptl_absorpt_correction_T_max  0.5681
_exptl_absorpt_correction_T_min  0.5681
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.074
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0226
_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)+(0.0218P)²+0.1412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                1958
_reflns_number_total             2638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201145x_si_002.cif
_cod_data_source_block           gr06=trans-18a
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4077968
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
Pt1 Pt 0.0000 0.5000 0.0000 0.01992(7) Uani 1 2 d S
Cl1 Cl 0.06254(13) 0.57003(5) -0.18929(11) 0.02837(19) Uani 1 1 d .
N11 N 0.2560(4) 0.52747(15) 0.1889(3) 0.0217(6) Uani 1 1 d .
C12 C 0.2681(5) 0.57999(18) 0.3013(4) 0.0263(8) Uani 1 1 d .
C13 C 0.4386(5) 0.6059(2) 0.4181(5) 0.0308(8) Uani 1 1 d .
H13A H 0.4430 0.6440 0.4932 0.037 Uiso 1 1 calc R
C14 C 0.6011(5) 0.5771(2) 0.4261(4) 0.0328(9) Uani 1 1 d .
H14A H 0.7188 0.5949 0.5056 0.039 Uiso 1 1 calc R
C15 C 0.5905(6) 0.5220(2) 0.3169(5) 0.0320(8) Uani 1 1 d .
H15A H 0.7019 0.5010 0.3211 0.038 Uiso 1 1 calc R
C16 C 0.4169(5) 0.49670(17) 0.1997(4) 0.0222(7) Uani 1 1 d .
C21 C 0.0897(6) 0.6072(2) 0.3050(5) 0.0354(9) Uani 1 1 d .
H21A H -0.0149 0.6004 0.1907 0.043 Uiso 1 1 calc R
H21B H 0.0626 0.5780 0.3874 0.043 Uiso 1 1 calc R
O22 O 0.0991(4) 0.68089(14) 0.3511(3) 0.0417(7) Uani 1 1 d .
C23 C 0.0803(6) 0.7300(2) 0.2172(6) 0.0459(11) Uani 1 1 d .
H23A H 0.1912 0.7251 0.1929 0.055 Uiso 1 1 calc R
H23B H 0.0796 0.7798 0.2579 0.055 Uiso 1 1 calc R
C31 C 0.4098(5) 0.43441(19) 0.0862(4) 0.0281(8) Uani 1 1 d .
H31A H 0.2953 0.4373 -0.0225 0.034 Uiso 1 1 calc R
H31B H 0.5198 0.4356 0.0597 0.034 Uiso 1 1 calc R
O32 O 0.4097(4) 0.36968(12) 0.1732(3) 0.0339(6) Uani 1 1 d .
C33 C 0.4395(6) 0.3065(2) 0.0928(5) 0.0358(9) Uani 1 1 d .
H33A H 0.4659 0.2652 0.1723 0.043 Uiso 1 1 calc R
H33B H 0.5509 0.3141 0.0704 0.043 Uiso 1 1 calc R
C34 C 0.2747(6) 0.2878(2) -0.0733(5) 0.0330(9) Uani 1 1 d .
H34A H 0.2999 0.2416 -0.1169 0.040 Uiso 1 1 calc R
H34B H 0.2592 0.3256 -0.1588 0.040 Uiso 1 1 calc R
C35 C 0.0949(6) 0.2810(2) -0.0514(5) 0.0398(10) Uani 1 1 d .
H35A H 0.0788 0.3252 0.0051 0.048 Uiso 1 1 calc R
H35B H 0.1073 0.2399 0.0255 0.048 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'
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 180.0 3_565 .
N11 Pt1 Cl1 90.66(8) 3_565 .
N11 Pt1 Cl1 89.34(8) . .
N11 Pt1 Cl1 89.34(8) 3_565 3_565
N11 Pt1 Cl1 90.66(8) . 3_565
Cl1 Pt1 Cl1 180.00(3) . 3_565
C12 N11 C16 118.5(3) . .
C12 N11 Pt1 119.7(2) . .
C16 N11 Pt1 121.7(2) . .
N11 C12 C13 121.6(3) . .
N11 C12 C21 118.5(3) . .
C13 C12 C21 119.8(3) . .
C14 C13 C12 120.2(3) . .
C13 C14 C15 118.6(3) . .
C14 C15 C16 120.2(4) . .
N11 C16 C15 120.7(3) . .
N11 C16 C31 120.4(3) . .
C15 C16 C31 119.0(3) . .
O22 C21 C12 113.0(3) . .
C21 O22 C23 114.2(3) . .
O22 C23 C35 114.5(3) . 3_565
O32 C31 C16 108.1(3) . .
C31 O32 C33 113.4(3) . .
O32 C33 C34 113.3(3) . .
C33 C34 C35 111.9(3) . .
C34 C35 C23 114.6(3) . 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N11 2.050(3) 3_565
Pt1 N11 2.050(3) .
Pt1 Cl1 2.3048(8) .
Pt1 Cl1 2.3048(8) 3_565
N11 C12 1.351(4) .
N11 C16 1.361(5) .
C12 C13 1.381(5) .
C12 C21 1.511(5) .
C13 C14 1.366(5) .
C14 C15 1.370(5) .
C15 C16 1.395(5) .
C16 C31 1.502(5) .
C21 O22 1.417(4) .
O22 C23 1.431(5) .
C23 C35 1.524(6) 3_565
C31 O32 1.417(4) .
O32 C33 1.433(4) .
C33 C34 1.511(5) .
C34 C35 1.518(5) .
C35 C23 1.524(5) 3_565
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
N11 Pt1 N11 C12 -46(21) 3_565 .
Cl1 Pt1 N11 C12 99.4(2) . .
Cl1 Pt1 N11 C12 -80.6(2) 3_565 .
N11 Pt1 N11 C16 137(21) 3_565 .
Cl1 Pt1 N11 C16 -77.2(2) . .
Cl1 Pt1 N11 C16 102.8(2) 3_565 .
C16 N11 C12 C13 4.2(5) . .
Pt1 N11 C12 C13 -172.5(3) . .
C16 N11 C12 C21 -171.9(3) . .
Pt1 N11 C12 C21 11.3(4) . .
N11 C12 C13 C14 -2.0(5) . .
C21 C12 C13 C14 174.1(4) . .
C12 C13 C14 C15 -0.4(6) . .
C13 C14 C15 C16 0.5(5) . .
C12 N11 C16 C15 -4.0(5) . .
Pt1 N11 C16 C15 172.6(3) . .
C12 N11 C16 C31 175.4(3) . .
Pt1 N11 C16 C31 -7.9(4) . .
C14 C15 C16 N11 1.7(5) . .
C14 C15 C16 C31 -177.8(3) . .
N11 C12 C21 O22 -148.7(3) . .
C13 C12 C21 O22 35.1(5) . .
C12 C21 O22 C23 76.8(4) . .
C21 O22 C23 C35 54.5(5) . 3_565
N11 C16 C31 O32 -91.5(4) . .
C15 C16 C31 O32 88.0(4) . .
C16 C31 O32 C33 -168.7(3) . .
C31 O32 C33 C34 -71.2(4) . .
O32 C33 C34 C35 -54.2(4) . .
C33 C34 C35 C23 173.9(3) . 3_565
