#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003530.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_2003530
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         1995
_journal_page_first    	1116
_journal_page_last    	1118
_publ_section_title
;
\m-(1,2,5,6-\h:3,4,7,8-\h)-1,3,5,7-Cyclooctatetraene]bis[dimethylplatinum(II)
;
_chemical_formula_moiety    	'C12 H20 Pt2'
_chemical_formula_sum    	'C12 H20 Pt2'
_chemical_formula_analytical
;
Calcd. for C~12~H~20~Pt~2~: C,25.98;H,3.63;Pt,70.38.
Found: C,25.13;H,3.51;
Pt,70.02.
;
_chemical_formula_weight    	554.49
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  C2/c
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,y,1/2-z'
_cell_length_a    	10.9538(6)
_cell_length_b    	11.1908(8)
_cell_length_c    	10.770(5)
_cell_angle_alpha    	90.
_cell_angle_beta    	111.21(16)
_cell_angle_gamma    	90.
_cell_volume    	1231(3)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	2.992(7)
_exptl_crystal_density_meas    	3.06(5)
_exptl_crystal_density_method    	'pycnometer'
_diffrn_radiation_type
; MoK\a (intensities), CuK\a~1~ and CuK\a~2~
;
_diffrn_radiation_wavelength
; 0.71073 (Mo) and 1.54051 (CuK\a~1~)
;
_cell_measurement_reflns_used
;
 24 (back-reflection Weissenberg for a,b)
and 10 (precession, calibrated by a,b to determine c)
;
_cell_measurement_theta_min    	60
_cell_measurement_theta_max    	82
_exptl_absorpt_coefficient_mu    	23.6
_cell_measurement_temperature    	295
_exptl_crystal_description    	'needles'
_exptl_crystal_size_max    	'0.190 (001)'
_exptl_crystal_size_mid    	'0.088 (1\=10)'
_exptl_crystal_size_min    	'0.056 (110)'
_exptl_crystal_colour    	'pale yellow'
_chemical_compound_source    	?
_diffrn_measurement_device    	Picker
_diffrn_measurement_method
; step scan data from \q-2\q scans (Baenziger et al., 1977)
;
_exptl_absorpt_correction_type
; analytical (Templeton & Templeton, 1973)
;
_exptl_absorpt_correction_t_min    	0.247
_exptl_absorpt_correction_t_max    	0.665
_diffrn_reflns_number    	5047
_reflns_number_total    	808
_reflns_number_observed    	667
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_r_equivalents    	0.057
_diffrn_reflns_theta_max    	23
_diffrn_reflns_limit_h_min    	-11
_diffrn_reflns_limit_h_max    	10
_diffrn_reflns_limit_k_min    	-12
_diffrn_reflns_limit_k_max    	12
_diffrn_reflns_limit_l_min    	-11
_diffrn_reflns_limit_l_max    	10
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	60
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	12
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	.047
_refine_ls_wR_factor_obs    	.073
_refine_ls_goodness_of_fit_obs    	1.24
_refine_ls_number_reflns    	808
_refine_ls_number_parameters    	66
_refine_ls_hydrogen_treatment
;
H-atom positions were fixed and not refined
;
_refine_ls_weighting_scheme
;
Weighting scheme according to
Killean & Lawrence (1969)
;
_refine_ls_shift/esd_max    	0.23
_refine_diff_density_max    	2.2
_refine_diff_density_min    	-1.4
_refine_ls_extinction_method    	'METHOD ??'
_refine_ls_extinction_coef    	6.6E-7(2)
_atom_type_scat_source    	IntTabIV
_refine_ls_abs_structure_details    	?
##; locally written programs (Baenziger et al., 1977)
##;
##;
##MolEN (Fair, 1990) and SDP (B. A. Frenz & Associates, Inc., 1985)
##;
##;
##MolEN (Fair, 1990) and SDP (B. A. Frenz & Associates, Inc., 1985)
##;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    Pt(1) 0 -.1155(1) .250 3.04(3)
    Pt(2) 0 .25248(9) .250 3.20(3)
    C(1) .132(2) .025(2) .211(2) 4.0(5)
    C(1M) .135(2) -.255(2) .291(2) 3.3(5)
    C(2) .153(2) .026(2) .346(2) 3.2(4)
    C(2M) .021(2) .398(2) .388(1) 2.7(4)
    C(3) .086(2) .117(2) .404(2) 2.7(4)
    C(4) -.048(2) .113(2) .370(2) 3.6(5)
    M1 .1425 .0255 .2785 ?
    M2 .019 .115 .387 ?
    H(1) .179 -.031 .179 4.5
    H(1MA) .141 -.302 .367 3.6
    H(1MB) .113 -.315 .219 3.6
    H(1MC) .211 -.219 .289 3.6
    H(2) .206 -.035 .400 3.8
    H(2MA) .048 .471 .359 2.8
    H(2MB) .074 .381 .476 2.8
    H(2MC) -.071 .398 .372 2.8
    H(3) .143 .174 .467 3.2
    H(4) -.083 .175 .410 3.9
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_22
    _atom_site_aniso_U_23
    _atom_site_aniso_U_33
    Pt(1) .0367(6) .0 .0085(4) .0339(6) .0 .0406(5)
    Pt(2) .0431(7) .0 .0083(5) .0340(6) .0 .0394(5)
    C(1) .03(1) -.01(1) .009(8) .06(1) -.031(9) .06(1)
    C(1M) .03(1) -.007(8) .030(8) .03(1) -.006(7) .07(1)
    C(2) .013(9) .018(8) -.004(8) .05(1) -.014(8) .046(9)
    C(2M) .062(9) -.13(8) .036(5) .030(9) -.014(6) .027(6)
    C(3) .03(1) -.010(8) -.009(7) .03(1) .005(7) .027(8)
    C(4) .07(2) -.00(1) .001(8) .04(1) -.008(7) .017(8)
_cod_database_code 2003530