(3a<i>R</i>,3b<i>S</i>,4a<i>R</i>,4b<i>R</i>,5a<i>R</i>,5b<i>S</i>)-4,4,8,8-Tetrabromo-2,2-dimethylperhydrodicyclopropa[<i>e</i>,<i>g</i>][1,3]benzodioxole-3b-carbonitrile
Banwell, M. G.; Forman, G. S.; Hockless, D. C. R.; Acta Crystallographica Section C 52 (1996) 1804–1806; doi:10.1107/S0108270195015319

data_2005185
_publ_contact_author
;
Dr David C. R. Hockless
Research School of Chemistry
Institute of Advanced Studies
Australian National University
Canberra
ACT 0200
Australia
;
_publ_section_title
(3a<i>R</i>,3b<i>S</i>,4a<i>R</i>,4b<i>R</i>,5a<i>R</i>,5b<i>S</i>)-4,4,8,8-Tetrabromo-2,2-dimethylperhydrodicyclopropa[<i>e</i>,<i>g</i>][1,3]benzodioxole-3b-carbonitrile
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1804
_journal_page_last               1806
_journal_paper_doi               10.1107/S0108270195015319
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C12 H11 Br4 N O2 '
_chemical_formula_sum            'C12 H11 Br4 N O2'
_chemical_formula_weight         520.84
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 106.540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.3220(10)
_cell_length_b                   13.4760(10)
_cell_length_c                   9.115(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213.0(10)
_cell_measurement_theta_max      50.0
_cell_measurement_theta_min      48.9
_cell_volume                     744.4(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1991)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SIR92 (Altomare et al., 1994); DIRDIF (Beurskens et al., 1992)'
_diffrn_ambient_temperature      213.0(10)
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1283
_diffrn_reflns_theta_max         60.05
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.348
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type
'empirical, based on azimuthal (\y) scans (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.323
_exptl_crystal_description       irregular
_exptl_crystal_F_000             492.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.51
_refine_ls_extinction_coef       '1.5(3) x 10^-^^6^'
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.798
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1134
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0272
_refine_ls_shift/esd_max         0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.010F~o~^2^)^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0325
_reflns_number_observed          1134
_reflns_number_total             1170
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ta1058.cif
_cod_data_source_block           GSF1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.010F~o~^2^)^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.010F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        744.5(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C12 H11 Br4 N O2 '
_cod_database_code               2005185