##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2009-11-25
_journal_date_accepted     2009-12-08
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      1
_journal_page_first     m48
_journal_page_last     m48
_journal_paper_category     QM
_journal_coeditor_code     NK2017
_publ_contact_author_name     'Dr. Kwang Ha'
_publ_contact_author_address
; School of Applied Chemical Engineering,
  The Research Institute of Catalysis,
  Chonnam National University,
  Gwangju 500-757,
  Republic of Korea
;
_publ_contact_author_email     hakwang@chonnam.ac.kr
_publ_contact_author_fax     '82 62 530 1909'
_publ_contact_author_phone     '82 62 530 1901'
_publ_section_title
;
Bromido[(1,2,5,6-η)-cycloocta-1,5-diene]methylplatinum(II)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Ha, Kwang' .
; School of Applied Chemical Engineering,
  The Research Institute of Catalysis,
  Chonnam National University,
  Gwangju 500-757,
  Republic of Korea
;
data_I
_chemical_name_systematic
;
Bromido[(1,2,5,6-η)-cycloocta-1,5-diene]methylplatinum(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C9 H15 Br Pt'
_chemical_formula_sum     'C9 H15 Br Pt'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     '[Pt Br (C H3) (C8 H12)]'
_chemical_formula_weight     398.21
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_Hall     'P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
_cell_length_a     7.1013(15)
_cell_length_b     11.184(2)
_cell_length_c     12.691(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1007.9(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3683
_cell_measurement_theta_min     2.43
_cell_measurement_theta_max     28.42
_cell_measurement_temperature     296(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.12
_exptl_crystal_density_diffrn     2.624
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     728
_exptl_absorpt_coefficient_mu     17.824
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2007)'
_exptl_absorpt_correction_T_min     0.537094
_exptl_absorpt_correction_T_max     1.000000
_exptl_special_details
;
;
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART 1000 CCD'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7369
_diffrn_reflns_av_R_equivalents     0.0405
_diffrn_reflns_av_sigmaI/netI     0.0599
_diffrn_reflns_theta_min     2.43
_diffrn_reflns_theta_max     28.49
_diffrn_reflns_theta_full     28.49
_diffrn_measured_fraction_theta_max     0.993
_diffrn_measured_fraction_theta_full     0.993
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     ?
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     2514
_reflns_number_gt     1988
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0541
_refine_ls_R_factor_gt     0.0315
_refine_ls_wR_factor_gt     0.0551
_refine_ls_wR_factor_ref     0.0666
_refine_ls_goodness_of_fit_ref     1.037
_refine_ls_restrained_S_all     1.037
_refine_ls_number_reflns     2514
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0196P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.919
_refine_diff_density_min     -1.268
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 1023 Friedel pairs'
_refine_ls_abs_structure_Flack     -0.02(3)
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'
    'Br' 'Br' -0.2901 2.4595
                         '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'
_computing_data_collection     'SMART (Bruker, 2007)'
_computing_cell_refinement     'SAINT (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Pt Pt1 0.14514(4) 0.09470(4) 0.38595(2) 0.03996(10) Uani d . 1 . .
    Br Br1 -0.13276(14) 0.10500(13) 0.27310(7) 0.0679(3) Uani d . 1 . .
    C C1 0.0998(13) -0.1007(10) 0.4243(7) 0.052(2) Uani d . 1 . .
    H H1 0.0112 -0.1408 0.3768 0.063 Uiso calc R 1 . .
    C C2 0.0164(14) -0.0373(11) 0.5001(7) 0.059(3) Uani d . 1 . .
    H H2 -0.1215 -0.0403 0.5006 0.071 Uiso calc R 1 . .
    C C3 0.109(2) -0.0160(13) 0.6061(8) 0.091(4) Uani d . 1 . .
    H H3A 0.0092 -0.0039 0.6575 0.110 Uiso calc R 1 . .
    H H3B 0.1742 -0.0887 0.6258 0.110 Uiso calc R 1 . .
    C C4 0.2370(16) 0.0801(14) 0.6157(9) 0.091(4) Uani d . 1 . .
    H H4A 0.3361 0.0563 0.6640 0.109 Uiso calc R 1 . .
    H H4B 0.1715 0.1472 0.6474 0.109 Uiso calc R 1 . .
    C C5 0.3254(13) 0.1214(11) 0.5168(7) 0.066(3) Uani d . 1 . .
    H H5 0.3742 0.2032 0.5213 0.079 Uiso calc R 1 . .
    C C6 0.4194(13) 0.0527(11) 0.4448(9) 0.060(3) Uani d . 1 . .
    H H6 0.5218 0.0947 0.4086 0.072 Uiso calc R 1 . .
    C C7 0.4495(15) -0.0771(15) 0.4554(9) 0.082(4) Uani d . 1 . .
    H H7A 0.4850 -0.0929 0.5279 0.098 Uiso calc R 1 . .
    H H7B 0.5562 -0.0985 0.4116 0.098 Uiso calc R 1 . .
    C C8 0.2914(17) -0.1587(11) 0.4282(9) 0.083(4) Uani d . 1 . .
    H H8A 0.2879 -0.2229 0.4795 0.099 Uiso calc R 1 . .
    H H8B 0.3171 -0.1943 0.3600 0.099 Uiso calc R 1 . .
    C C9 0.2351(11) 0.2549(9) 0.3069(7) 0.043(2) Uani d . 1 . .
    H H9A 0.3702 0.2569 0.3041 0.064 Uiso calc R 1 . .
    H H9B 0.1900 0.3235 0.3447 0.064 Uiso calc R 1 . .
    H H9C 0.1854 0.2558 0.2365 0.064 Uiso calc R 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Pt1 0.03947(15) 0.03876(19) 0.04166(15) -0.0015(2) -0.00064(15) 0.00082(18)
    Br1 0.0593(5) 0.0812(9) 0.0631(5) 0.0112(9) -0.0145(5) 0.0043(6)
    C1 0.062(6) 0.030(5) 0.065(6) -0.018(6) -0.020(4) 0.009(5)
    C2 0.055(6) 0.064(8) 0.059(6) -0.017(6) 0.006(5) 0.012(6)
    C3 0.130(11) 0.100(11) 0.045(6) 0.011(10) 0.012(7) 0.012(7)
    C4 0.079(7) 0.128(14) 0.066(7) 0.002(10) -0.021(6) -0.017(11)
    C5 0.057(6) 0.078(10) 0.063(6) -0.004(7) -0.025(5) -0.024(6)
    C6 0.035(5) 0.059(8) 0.086(7) -0.008(5) -0.013(5) 0.009(6)
    C7 0.060(6) 0.095(12) 0.089(8) 0.020(9) -0.017(6) -0.003(9)
    C8 0.106(10) 0.045(8) 0.097(9) 0.009(8) -0.006(7) 0.006(7)
    C9 0.038(4) 0.029(6) 0.061(5) -0.008(5) 0.004(4) 0.007(5)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Pt1 C5 . 2.118(8) yes
    Pt1 C6 . 2.138(9) yes
    Pt1 C9 . 2.151(9) ?
    Pt1 C2 . 2.261(10) yes
    Pt1 C1 . 2.262(11) yes
    Pt1 Br1 . 2.4410(11) ?
    C1 C2 . 1.334(13) ?
    C1 C8 . 1.508(14) ?
    C1 H1 . 0.9800 ?
    C2 C3 . 1.515(13) ?
    C2 H2 . 0.9800 ?
    C3 C4 . 1.415(17) ?
    C3 H3A . 0.9700 ?
    C3 H3B . 0.9700 ?
    C4 C5 . 1.478(14) ?
    C4 H4A . 0.9700 ?
    C4 H4B . 0.9700 ?
    C5 C6 . 1.367(14) ?
    C5 H5 . 0.9800 ?
    C6 C7 . 1.473(18) ?
    C6 H6 . 0.9800 ?
    C7 C8 . 1.488(17) ?
    C7 H7A . 0.9700 ?
    C7 H7B . 0.9700 ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 H9A . 0.9600 ?
    C9 H9B . 0.9600 ?
    C9 H9C . 0.9600 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C5 Pt1 C6 . . 37.5(4) ?
    C5 Pt1 C9 . . 93.9(4) ?
    C6 Pt1 C9 . . 94.3(4) ?
    C5 Pt1 C2 . . 80.5(4) ?
    C6 Pt1 C2 . . 90.1(4) ?
    C9 Pt1 C2 . . 164.3(4) ?
    C5 Pt1 C1 . . 93.1(4) ?
    C6 Pt1 C1 . . 80.9(4) ?
    C9 Pt1 C1 . . 161.4(4) ?
    C2 Pt1 C1 . . 34.3(3) ?
    C5 Pt1 Br1 . . 160.4(3) ?
    C6 Pt1 Br1 . . 162.1(3) ?
    C9 Pt1 Br1 . . 85.8(2) ?
    C2 Pt1 Br1 . . 94.6(2) ?
    C1 Pt1 Br1 . . 93.3(2) ?
    C2 C1 C8 . . 127.3(9) ?
    C2 C1 Pt1 . . 72.8(7) ?
    C8 C1 Pt1 . . 107.1(7) ?
    C2 C1 H1 . . 113.7 ?
    C8 C1 H1 . . 113.7 ?
    Pt1 C1 H1 . . 113.7 ?
    C1 C2 C3 . . 122.1(10) ?
    C1 C2 Pt1 . . 72.9(6) ?
    C3 C2 Pt1 . . 107.0(8) ?
    C1 C2 H2 . . 115.5 ?
    C3 C2 H2 . . 115.5 ?
    Pt1 C2 H2 . . 115.5 ?
    C4 C3 C2 . . 118.3(10) ?
    C4 C3 H3A . . 107.7 ?
    C2 C3 H3A . . 107.7 ?
    C4 C3 H3B . . 107.7 ?
    C2 C3 H3B . . 107.7 ?
    H3A C3 H3B . . 107.1 ?
    C3 C4 C5 . . 116.0(10) ?
    C3 C4 H4A . . 108.3 ?
    C5 C4 H4A . . 108.3 ?
    C3 C4 H4B . . 108.3 ?
    C5 C4 H4B . . 108.3 ?
    H4A C4 H4B . . 107.4 ?
    C6 C5 C4 . . 126.8(12) ?
    C6 C5 Pt1 . . 72.1(5) ?
    C4 C5 Pt1 . . 111.4(7) ?
    C6 C5 H5 . . 113.1 ?
    C4 C5 H5 . . 113.1 ?
    Pt1 C5 H5 . . 113.1 ?
    C5 C6 C7 . . 124.3(11) ?
    C5 C6 Pt1 . . 70.4(5) ?
    C7 C6 Pt1 . . 112.3(7) ?
    C5 C6 H6 . . 114.0 ?
    C7 C6 H6 . . 114.0 ?
    Pt1 C6 H6 . . 114.0 ?
    C6 C7 C8 . . 118.3(10) ?
    C6 C7 H7A . . 107.7 ?
    C8 C7 H7A . . 107.7 ?
    C6 C7 H7B . . 107.7 ?
    C8 C7 H7B . . 107.7 ?
    H7A C7 H7B . . 107.1 ?
    C7 C8 C1 . . 115.1(10) ?
    C7 C8 H8A . . 108.5 ?
    C1 C8 H8A . . 108.5 ?
    C7 C8 H8B . . 108.5 ?
    C1 C8 H8B . . 108.5 ?
    H8A C8 H8B . . 107.5 ?
    Pt1 C9 H9A . . 109.5 ?
    Pt1 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    Pt1 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C5 Pt1 C1 C2 . . . . 68.1(6) ?
    C6 Pt1 C1 C2 . . . . 103.7(6) ?
    C9 Pt1 C1 C2 . . . . -179.9(9) ?
    Br1 Pt1 C1 C2 . . . . -93.3(5) ?
    C5 Pt1 C1 C8 . . . . -56.6(7) ?
    C6 Pt1 C1 C8 . . . . -21.0(7) ?
    C9 Pt1 C1 C8 . . . . 55.4(13) ?
    C2 Pt1 C1 C8 . . . . -124.7(9) ?
    Br1 Pt1 C1 C8 . . . . 142.0(7) ?
    C8 C1 C2 C3 . . . . -0.9(18) ?
    Pt1 C1 C2 C3 . . . . -99.6(10) ?
    C8 C1 C2 Pt1 . . . . 98.8(11) ?
    C5 Pt1 C2 C1 . . . . -110.0(6) ?
    C6 Pt1 C2 C1 . . . . -73.7(6) ?
    C9 Pt1 C2 C1 . . . . 179.9(11) ?
    Br1 Pt1 C2 C1 . . . . 89.1(5) ?
    C5 Pt1 C2 C3 . . . . 9.2(8) ?
    C6 Pt1 C2 C3 . . . . 45.6(8) ?
    C9 Pt1 C2 C3 . . . . -60.9(16) ?
    C1 Pt1 C2 C3 . . . . 119.2(10) ?
    Br1 Pt1 C2 C3 . . . . -151.7(8) ?
    C1 C2 C3 C4 . . . . 84.4(16) ?
    Pt1 C2 C3 C4 . . . . 4.3(14) ?
    C2 C3 C4 C5 . . . . -22.8(17) ?
    C3 C4 C5 C6 . . . . -53.1(15) ?
    C3 C4 C5 Pt1 . . . . 30.0(14) ?
    C9 Pt1 C5 C6 . . . . -92.0(7) ?
    C2 Pt1 C5 C6 . . . . 102.8(7) ?
    C1 Pt1 C5 C6 . . . . 70.7(7) ?
    Br1 Pt1 C5 C6 . . . . 179.4(7) ?
    C6 Pt1 C5 C4 . . . . -123.3(13) ?
    C9 Pt1 C5 C4 . . . . 144.7(9) ?
    C2 Pt1 C5 C4 . . . . -20.6(9) ?
    C1 Pt1 C5 C4 . . . . -52.6(9) ?
    Br1 Pt1 C5 C4 . . . . 56.1(15) ?
    C4 C5 C6 C7 . . . . -0.5(16) ?
    Pt1 C5 C6 C7 . . . . -104.2(10) ?
    C4 C5 C6 Pt1 . . . . 103.7(9) ?
    C9 Pt1 C6 C5 . . . . 90.8(7) ?
    C2 Pt1 C6 C5 . . . . -74.1(7) ?
    C1 Pt1 C6 C5 . . . . -107.3(8) ?
    Br1 Pt1 C6 C5 . . . . -179.4(8) ?
    C5 Pt1 C6 C7 . . . . 120.0(12) ?
    C9 Pt1 C6 C7 . . . . -149.1(9) ?
    C2 Pt1 C6 C7 . . . . 45.9(9) ?
    C1 Pt1 C6 C7 . . . . 12.7(9) ?
    Br1 Pt1 C6 C7 . . . . -59.4(15) ?
    C5 C6 C7 C8 . . . . 79.3(14) ?
    Pt1 C6 C7 C8 . . . . -1.6(14) ?
    C6 C7 C8 C1 . . . . -17.9(16) ?
    C2 C1 C8 C7 . . . . -54.7(15) ?
    Pt1 C1 C8 C7 . . . . 26.4(12) ?
