#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/20/8102066.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_8102066
loop_
_publ_author_name
'Song, A.-R.'
'Hwang, I.-C.'
'Ha, K.'
_publ_section_title
;
Refinement of the crystal structure of μ-((1,2,5,6-η:3,
4,7,8-η)-1,3,5,7-cyclooctatetraene)bis(dimethylplatinum(II)), 
[Pt(CH₃)₂]₂(C₈H₈), at 243 K
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              471
_journal_page_last               472
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C12 H20 Pt2'
_chemical_formula_sum            'C12 H20 Pt2'
_chemical_formula_weight         554.46
_chemical_name_systematic
μ-[(1,2,5,6-η:3,4,7,8-η)-1,3,5,7-cyclooctatetraene]bis[dimethylplatinum(II)]
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.687(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8806(10)
_cell_length_b                   11.1281(11)
_cell_length_c                   10.7584(10)
_cell_measurement_reflns_used    2729
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.72
_cell_volume                     1210.4(2)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3710
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.050
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.616312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.195
_refine_diff_density_max         1.976
_refine_diff_density_min         -1.720
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       0.00051(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1400
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0296
_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)+(0.0343P)²+17.3855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                1318
_reflns_number_total             1400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1900.cff
_cod_data_source_block           cotPtMe2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8102066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 -0.11670(3) 0.2500 0.02662(15) Uani 1 4 e d S . .
Pt2 Pt 0.5000 0.25413(3) 0.2500 0.02755(15) Uani 1 4 e d S . .
C1 C 0.3478(8) 0.0224(7) 0.1521(8) 0.0304(15) Uani 1 8 f d . . .
H1 H 0.283(10) -0.018(9) 0.095(10) 0.03(2) Uiso 1 8 f d . . .
C2 C 0.3699(8) 0.0235(7) 0.2873(8) 0.0319(16) Uani 1 8 f d . . .
H2 H 0.303(10) -0.015(9) 0.312(9) 0.04(2) Uiso 1 8 f d . . .
C3 C 0.4577(9) 0.1148(7) 0.3784(8) 0.0302(16) Uani 1 8 f d D . .
H3 H 0.419(8) 0.143(7) 0.424(7) 0.02(2) Uiso 1 8 f d D . .
C4 C 0.4100(9) 0.1149(7) 0.0939(8) 0.0313(16) Uani 1 8 f d . . .
H4 H 0.352(10) 0.172(10) 0.021(10) 0.05(3) Uiso 1 8 f d . . .
C5 C 0.6381(9) -0.2508(7) 0.2838(11) 0.041(2) Uani 1 8 f d . . .
H5A H 0.6660 -0.2773 0.3760 0.062 Uiso 1 8 f calc R . .
H5B H 0.7140 -0.2206 0.2666 0.062 Uiso 1 8 f calc R . .
H5C H 0.5996 -0.3179 0.2246 0.062 Uiso 1 8 f calc R . .
C6 C 0.4783(11) 0.3882(8) 0.1135(9) 0.041(2) Uani 1 8 f d . . .
H6A H 0.4852 0.4656 0.1571 0.062 Uiso 0.61(12) 8 f calc PR . .
H6B H 0.3923 0.3813 0.0421 0.062 Uiso 0.61(12) 8 f calc PR . .
H6C H 0.5470 0.3813 0.0767 0.062 Uiso 0.61(12) 8 f calc PR . .
H6D H 0.4644 0.3532 0.0268 0.062 Uiso 0.39(12) 8 f calc PR . .
H6E H 0.5574 0.4375 0.1418 0.062 Uiso 0.39(12) 8 f calc PR . .
H6F H 0.4027 0.4375 0.1072 0.062 Uiso 0.39(12) 8 f calc PR . .
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'
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
_geom_angle_publ_flag
C5 Pt1 C5 86.7(5) 2_655 . ?
C5 Pt1 C1 163.1(4) 2_655 2_655 ?
C5 Pt1 C1 93.1(3) . 2_655 ?
C5 Pt1 C1 93.1(3) 2_655 . ?
C5 Pt1 C1 163.1(4) . . ?
C1 Pt1 C1 91.9(4) 2_655 . ?
C5 Pt1 C2 160.8(4) 2_655 2_655 ?
C5 Pt1 C2 93.9(3) . 2_655 ?
C1 Pt1 C2 36.1(3) 2_655 2_655 ?
C1 Pt1 C2 80.8(3) . 2_655 ?
C5 Pt1 C2 93.9(3) 2_655 . ?
C5 Pt1 C2 160.8(4) . . ?
C1 Pt1 C2 80.8(3) 2_655 . ?
C1 Pt1 C2 36.1(3) . . ?
C2 Pt1 C2 91.7(4) 2_655 . ?
C6 Pt2 C6 86.3(5) 2_655 . ?
C6 Pt2 C4 161.9(4) 2_655 . ?
C6 Pt2 C4 93.7(3) . . ?
C6 Pt2 C4 93.7(3) 2_655 2_655 ?
C6 Pt2 C4 161.9(4) . 2_655 ?
C4 Pt2 C4 91.9(4) . 2_655 ?
C6 Pt2 C3 162.7(4) 2_655 2_655 ?
C6 Pt2 C3 93.3(3) . 2_655 ?
C4 Pt2 C3 35.4(3) . 2_655 ?
C4 Pt2 C3 81.4(3) 2_655 2_655 ?
C6 Pt2 C3 93.3(3) 2_655 . ?
C6 Pt2 C3 162.7(4) . . ?
C4 Pt2 C3 81.4(3) . . ?
C4 Pt2 C3 35.4(3) 2_655 . ?
C3 Pt2 C3 92.1(4) 2_655 . ?
C2 C1 C4 120.4(7) . . ?
C2 C1 Pt1 72.5(5) . . ?
C4 C1 Pt1 107.7(5) . . ?
C2 C1 H1 122(6) . . ?
C4 C1 H1 115(6) . . ?
Pt1 C1 H1 104(7) . . ?
C1 C2 C3 121.2(7) . . ?
C1 C2 Pt1 71.4(5) . . ?
C3 C2 Pt1 107.4(5) . . ?
C1 C2 H2 115(6) . . ?
C3 C2 H2 119(6) . . ?
Pt1 C2 H2 109(6) . . ?
C4 C3 C2 121.1(7) 2_655 . ?
C4 C3 Pt2 72.0(5) 2_655 . ?
C2 C3 Pt2 107.2(5) . . ?
C4 C3 H3 128(6) 2_655 . ?
C2 C3 H3 108(6) . . ?
Pt2 C3 H3 112(6) . . ?
C3 C4 C1 121.1(7) 2_655 . ?
C3 C4 Pt2 72.5(5) 2_655 . ?
C1 C4 Pt2 107.7(5) . . ?
C3 C4 H4 118(6) 2_655 . ?
C1 C4 H4 120(6) . . ?
Pt2 C4 H4 97(6) . . ?
Pt1 C5 H5A 109.5 . . ?
Pt1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Pt1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Pt2 C6 H6A 109.5 . . ?
Pt2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Pt2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Pt2 C6 H6D 109.5 . . ?
H6A C6 H6D 141.1 . . ?
H6B C6 H6D 56.3 . . ?
H6C C6 H6D 56.3 . . ?
Pt2 C6 H6E 109.5 . . ?
H6A C6 H6E 56.3 . . ?
H6B C6 H6E 141.1 . . ?
H6C C6 H6E 56.3 . . ?
H6D C6 H6E 109.5 . . ?
Pt2 C6 H6F 109.5 . . ?
H6A C6 H6F 56.3 . . ?
H6B C6 H6F 56.3 . . ?
H6C C6 H6F 141.1 . . ?
H6D C6 H6F 109.5 . . ?
H6E C6 H6F 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
Pt1 C5 2.053(8) 2_655 ?
Pt1 C5 2.053(8) . ?
Pt1 C1 2.227(8) 2_655 ?
Pt1 C1 2.227(8) . ?
Pt1 C2 2.240(8) 2_655 ?
Pt1 C2 2.240(8) . ?
Pt2 C6 2.044(8) 2_655 ?
Pt2 C6 2.044(8) . ?
Pt2 C4 2.228(8) . ?
Pt2 C4 2.228(8) 2_655 ?
Pt2 C3 2.234(8) 2_655 ?
Pt2 C3 2.234(8) . ?
C1 C2 1.383(12) . ?
C1 C4 1.491(11) . ?
C1 H1 0.87(10) . ?
C2 C3 1.488(12) . ?
C2 H2 0.96(10) . ?
C3 C4 1.357(12) 2_655 ?
C3 H3 0.81(7) . ?
C4 C3 1.357(12) 2_655 ?
C4 H4 1.03(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C6 H6E 0.9700 . ?
C6 H6F 0.9700 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 Pt1 C1 C2 92.4(5) 2_655 . . . ?
C5 Pt1 C1 C2 -178.7(11) . . . . ?
C1 Pt1 C1 C2 -71.5(5) 2_655 . . . ?
C2 Pt1 C1 C2 -105.9(5) 2_655 . . . ?
C5 Pt1 C1 C4 -150.4(6) 2_655 . . . ?
C5 Pt1 C1 C4 -61.5(14) . . . . ?
C1 Pt1 C1 C4 45.7(4) 2_655 . . . ?
C2 Pt1 C1 C4 11.2(5) 2_655 . . . ?
C2 Pt1 C1 C4 117.2(8) . . . . ?
C4 C1 C2 C3 -1.1(12) . . . . ?
Pt1 C1 C2 C3 99.5(7) . . . . ?
C4 C1 C2 Pt1 -100.7(7) . . . . ?
C5 Pt1 C2 C1 -89.9(5) 2_655 . . . ?
C5 Pt1 C2 C1 178.8(9) . . . . ?
C1 Pt1 C2 C1 106.2(6) 2_655 . . . ?
C2 Pt1 C2 C1 71.7(5) 2_655 . . . ?
C5 Pt1 C2 C3 152.3(6) 2_655 . . . ?
C5 Pt1 C2 C3 61.0(12) . . . . ?
C1 Pt1 C2 C3 -11.6(5) 2_655 . . . ?
C1 Pt1 C2 C3 -117.9(7) . . . . ?
C2 Pt1 C2 C3 -46.1(4) 2_655 . . . ?
C1 C2 C3 C4 -67.7(11) . . . 2_655 ?
Pt1 C2 C3 C4 10.7(9) . . . 2_655 ?
C1 C2 C3 Pt2 11.3(9) . . . . ?
Pt1 C2 C3 Pt2 89.8(5) . . . . ?
C6 Pt2 C3 C4 -91.7(5) 2_655 . . 2_655 ?
C6 Pt2 C3 C4 -179.9(10) . . . 2_655 ?
C4 Pt2 C3 C4 105.7(6) . . . 2_655 ?
C3 Pt2 C3 C4 71.9(5) 2_655 . . 2_655 ?
C6 Pt2 C3 C2 150.5(6) 2_655 . . . ?
C6 Pt2 C3 C2 62.3(13) . . . . ?
C4 Pt2 C3 C2 -12.2(5) . . . . ?
C4 Pt2 C3 C2 -117.9(7) 2_655 . . . ?
C3 Pt2 C3 C2 -46.0(4) 2_655 . . . ?
C2 C1 C4 C3 70.1(11) . . . 2_655 ?
Pt1 C1 C4 C3 -9.6(9) . . . 2_655 ?
C2 C1 C4 Pt2 -9.8(9) . . . . ?
Pt1 C1 C4 Pt2 -89.5(5) . . . . ?
C6 Pt2 C4 C3 179.9(10) 2_655 . . 2_655 ?
C6 Pt2 C4 C3 90.6(5) . . . 2_655 ?
C4 Pt2 C4 C3 -72.2(5) 2_655 . . 2_655 ?
C3 Pt2 C4 C3 -106.1(5) . . . 2_655 ?
C6 Pt2 C4 C1 -62.2(13) 2_655 . . . ?
C6 Pt2 C4 C1 -151.5(6) . . . . ?
C4 Pt2 C4 C1 45.7(4) 2_655 . . . ?
C3 Pt2 C4 C1 117.9(8) 2_655 . . . ?
C3 Pt2 C4 C1 11.7(5) . . . . ?
C1 C2 C1 C2 1.0(9) . . 2_655 2_655 ?
C3 C4 C3 C4 0.1(9) . 2_655 2_655 . ?
C4 C1 C2 C3 -1.1(12) . . . . ?
C4 C1 C2 C3 -1.1(12) 2_655 2_655 2_655 2_655 ?
C1 C4 C3 C2 -0.9(12) . . 2_655 2_655 ?
C1 C4 C3 C2 -0.9(12) 2_655 2_655 . . ?
