Dimethyl 4-<i>exo</i>,9-<i>endo</i>-Dibromobicyclo[3.3.1]non-2-ene-2,3-dicarboxylate
Satake, K.; Itoh, H.; Kimura, M.; Morosawa, S.; Kashino, S.; Acta Crystallographica Section C 51 (1995) 1397–1399; doi:10.1107/S0108270195001235

data_2003632
_publ_section_title
;
 Dimethyl
 4-<i>exo</i>,9-<i>endo</i>-Dibromobicyclo[3.3.1]non-2-ene-2,3-dicarboxylate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1397
_journal_page_last               1399
_journal_paper_doi               10.1107/S0108270195001235
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C13 H16 Br2 O4'
_chemical_formula_weight         396.1
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.945(9)
_cell_length_b                   15.406(8)
_cell_length_c                   13.830(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2971(3)
_computing_cell_refinement
;
Rigaku Co. (1990). Rigaku AFC Softwares. Tokyo, Japan.
;
_computing_data_collection
;
Rigaku Co. (1990). Rigaku AFC Softwares. Tokyo. JAPAN.
;
_computing_data_reduction
;
Molecular Structure Co. (1985). TEXSAN. TEXRAY Structure Analysis Package.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
;
_computing_molecular_graphics
;
Johnson, C.K. (1976). ORTEPII. Report ORNL-5138, Oak Ridge National
Laboratory, Tennessee, USA.
;
_computing_publication_material
;
Molecular Structure Co. (1985), TEXSAN. TEXRAY Structure Analysis Package. MS
C, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.:wq
:
;
_computing_structure_refinement
;
Molecular Structure Co. (1985). TEXSAN, TEXRAY Structure Analysis Package.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
;
_computing_structure_solution
;
Gilmore, G.J. (1984). MITHRIL. J.Appl. Cryst. 17, 42-46.
;
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2942
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        2.7
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.41
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.73
_refine_ls_extinction_coef       2.12E-5
_refine_ls_extinction_method     'I~corr~ = I~o~(1 + gI~c~)'
_refine_ls_goodness_of_fit_obs   1.53
_refine_ls_hydrogen_treatment    'refall isotropically'
_refine_ls_number_parameters     237
_refine_ls_number_reflns         1141
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.63
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          1141
_reflns_number_total             2641
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            as1147.cif
_cod_data_source_block           as1147a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2003632