#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/36/2003632.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_2003632
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year        1995
_journal_page_first    	1397
_journal_page_last    	1399
_publ_section_title
;
Dimethyl 4-exo,9-endo-Dibromobicyclo[3.3.1]non-2-ene-2,3-dicarboxylate
;
_chemical_formula_sum    	'C13 H16 Br2 O4'
_chemical_formula_weight    	396.1
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,y,1/2-z'
    'x,1/2-y,1/2+z'
    '1/2-x,1/2+y,z'
    '-x,-y,-z'
    '1/2-x,-y,1/2+z'
    '-x,1/2+y,1/2-z'
    '1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M    	'P b c a'
_cell_length_a    	13.945(9)
_cell_length_b    	15.406(8)
_cell_length_c    	13.830(8)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	2971(3)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.771
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	10
_cell_measurement_theta_max    	11
_exptl_absorpt_coefficient_mu    	5.41
_cell_measurement_temperature    	295
_exptl_crystal_description    	'prismatic'
_exptl_crystal_size_max    	0.38
_exptl_crystal_size_mid    	0.30
_exptl_crystal_size_min    	0.25
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_diffrn_measurement_device    	'Rigaku AFC-5R'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'empirical'
_exptl_absorpt_correction_T_min    	0.85
_exptl_absorpt_correction_T_max    	1.00
_diffrn_reflns_number    	2942
_reflns_number_total    	2641
_reflns_number_observed    	1141
_reflns_observed_criterion    	'I>3\s(I)'
_diffrn_reflns_av_R_equivalents    	0.031
_diffrn_reflns_theta_max    	25.0
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	16
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	18
_diffrn_reflns_limit_l_min    	-1
_diffrn_reflns_limit_l_max    	16
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	97
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	2.7
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.047
_refine_ls_wR_factor_obs    	0.030
_refine_ls_goodness_of_fit_obs    	1.53
_refine_ls_number_reflns    	1141
_refine_ls_number_parameters    	237
_refine_ls_hydrogen_treatment    	'refall isotropically'
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F)]'
_refine_ls_shift/esd_max    	0.63
_refine_diff_density_max    	0.73
_refine_diff_density_min    	-0.73
_refine_ls_extinction_method    	'I~corr~ = I~o~(1 + gI~c~)'
_refine_ls_extinction_coef    	2.12E-5
_atom_type_scat_source    	'IntTabIV'
##;
##Rigaku Co. (1990). Rigaku AFC Softwares. Tokyo. JAPAN.
##;
##;
##Rigaku Co. (1990). Rigaku AFC Softwares. Tokyo, Japan.
##;
##;
##Molecular Structure Co. (1985). TEXSAN. TEXRAY Structure Analysis Package.
##MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
##;
##;
##Gilmore, G.J. (1984). MITHRIL. J.Appl. Cryst. 17, 42-46.
##;
##;
##Molecular Structure Co. (1985). TEXSAN, TEXRAY Structure Analysis Package.
##MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
##;
##;
##Johnson, C.K. (1976). ORTEPII. Report ORNL-5138, Oak Ridge National
##Laboratory, Tennessee, USA.
##;
##;
##Molecular Structure Co. (1985), TEXSAN. TEXRAY Structure Analysis Package. MS
##C, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.:wq
##:
##;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    Br(1) 0.48704(7) 0.01680(8) 0.13032(7) 7.72(7)
    Br(2) 0.40333(6) -0.20945(8) 0.13611(8) 8.58(7)
    O(1) 0.2800(4) -0.1960(4) 0.4276(4) 4.9(4)
    O(2) 0.3361(4) -0.0718(4) 0.4902(4) 4.6(3)
    O(3) 0.4396(4) 0.0938(4) 0.3633(5) 6.2(4)
    O(4) 0.3005(4) 0.0296(4) 0.3226(4) 4.0(3)
    C(1) 0.4677(7) -0.2132(6) 0.3334(8) 4.2(6)
    C(2) 0.4168(5) -0.1290(6) 0.3556(6) 2.6(4)
    C(3) 0.4409(5) -0.0538(6) 0.3161(6) 2.5(4)
    C(4) 0.5253(6) -0.0478(6) 0.2478(6) 3.7(5)
    C(5) 0.5745(6) -0.1327(7) 0.2221(6) 3.7(6)
    C(6) 0.6603(7) -0.1502(8) 0.2892(7) 4.0(6)
    C(7) 0.6299(8) -0.1608(7) 0.3932(7) 4.2(6)
    C(8) 0.5523(8) -0.2298(8) 0.4031(9) 5.2(7)
    C(9) 0.5085(7) -0.2100(7) 0.2307(7) 5.2(6)
    C(10) 0.3347(6) -0.1374(6) 0.4279(6) 2.9(5)
    C(11) 0.254(1) -0.071(1) 0.558(1) 8(1)
    C(12) 0.3945(7) 0.0321(6) 0.3372(6) 3.2(5)
    C(13) 0.251(1) 0.111(1) 0.348(2) 7(1)
    H(1) 0.421(4) -0.255(4) 0.336(4) 2(2)
    H(4) 0.577(4) -0.009(4) 0.277(4) 3(2)
    H(5) 0.604(5) -0.132(4) 0.151(5) 5(2)
    H(9) 0.539(5) -0.261(4) 0.218(5) 4(2)
    H(61) 0.689(5) -0.208(5) 0.274(5) 5(2)
    H(62) 0.710(4) -0.108(4) 0.281(5) 3(2)
    H(71) 0.687(5) -0.180(5) 0.439(5) 5(2)
    H(72) 0.611(5) -0.106(5) 0.420(5) 5(2)
    H(81) 0.534(5) -0.232(4) .463(4) 2(2)
    H(82) 0.585(7) -0.287(7) 0.391(7) 13(3)
    H(111) 0.22(1) -0.09(1) 0.53(1) 13(6)
    H(112) 0.283(9) -0.105(8) 0.60(1) 12(5)
    H(113) 0.261(7) -0.027(7) 0.594(8) 9(3)
    H(131) 0.267(9) 0.124(9) 0.404(8) 13(4)
    H(132) 0.29(1) 0.13(1) 0.32(1) 17(6)
    H(133) 0.198(7) 0.103(7) 0.316(7) 10(3)
_cod_database_code 2003632