3-Bromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (I), 5-bromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (II), 3,5-dibromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (III), and 1,7-dibromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (IV)
Umehara, Misao; Hosomi, Hiroyuki; Ohba, Shigeru; Acta Crystallographica Section C 55 (1999) IUC9900040–; doi:10.1107/S0108270199099400

data_2008505
_publ_section_title
;
 3-Bromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (I),
 5-bromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (II),
 3,5-dibromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (III), and
 1,7-dibromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (IV)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900040
_journal_paper_doi               10.1107/S0108270199099400
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C12 H17 Br1 O2'
_chemical_formula_sum            'C12 H17 Br O2'
_chemical_formula_weight         273.17
_chemical_name_systematic
;
3-Bromo-4-methylbicyclo[6.3.0]undecane-2,6-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 102.590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.994(2)
_cell_length_b                   6.718(2)
_cell_length_c                   16.824(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     1212.7(4)
_computing_cell_refinement       'AFC/MSC Diffractometer Control System'
_computing_data_collection
'AFC/MSC Diffractometer Control System (Rigaku Corporation, 1993)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    CRYSTAN-GM
_computing_publication_material  CRYSTAN-GM
_computing_structure_refinement  CRYSTAN-GM
_computing_structure_solution    'CRYSTAN-GM (Edwards et al., 1996)'
_diffrn_measurement_device_type  'Rigaku AFC-5'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2929
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.37
_exptl_absorpt_correction_T_max  0.279
_exptl_absorpt_correction_T_min  0.198
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.31
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2341
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0009F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.069
_reflns_number_gt                1530
_reflns_number_total             2788
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0095.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 15 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1212.7(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H17 Br1 O2'
_cod_database_code               2008505