(2α,5α)-1,5,6,9,9-Pentabromo-7-methoxy-2,3,3a,4,5,6-hexahydro-3a,6-methanoazulen-2-ol
Banwell, M. G.; Hockless, D. C. R.; Peters, S. C.; Acta Crystallographica Section C 52 (1996) 1589–1591; doi:10.1107/S0108270195017112

data_2005062
_publ_section_title
(2\a,5\a)-1,5,6,9,9-Pentabromo-7-methoxy-2,3,3a,4,5,6-hexahydro-3a,6-methanoazulen-2-ol
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1589
_journal_page_last               1591
_journal_paper_doi               10.1107/S0108270195017112
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C12 H11 Br5 O2'
_chemical_formula_moiety         'C12 H11 Br5 O2'
_chemical_formula_sum            'C12 H11 Br5 O2'
_chemical_formula_weight         586.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.67(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.293(2)
_cell_length_b                   12.992(3)
_cell_length_c                   12.710(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    213.0(10)
_cell_measurement_theta_max      49.9
_cell_measurement_theta_min      49.0
_cell_volume                     1520.8(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      213.0(10)
_diffrn_measurement_device       'Rigaku AFC-6R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'equatorial graphite'
_diffrn_radiation_source         'Rigaku RU200B rotating Cu anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2553
_diffrn_reflns_theta_max         60.05
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        2.52
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.975
_exptl_absorpt_correction_T_max  0.352
_exptl_absorpt_correction_T_min  0.125
_exptl_absorpt_correction_type
'face-indexed analytical (De Meulenaer & Tompa, 1965)'
_exptl_absorpt_process_details
;
face indexed analytical absorption correction (De Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.562
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.08
_refine_diff_density_min         -1.11
_refine_ls_extinction_coef       5E-7(8)
_refine_ls_extinction_method     'Zachariasen type II, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.920
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_obs          0.0400
_refine_ls_shift/esd_max         0.0150
_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_all         0.0486
_refine_ls_wR_factor_obs         0.0485
_reflns_number_observed          2134
_reflns_number_total             2389
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ta1040.cif
_cod_data_source_block           MGB1
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005062