7,7-Dibromo-3-dibromomethylene-2,2-dimethylnorbornan-1-ol
Kubicki, M.; Dutkiewicz, G.; Antkowiak, W. Z.; Acta Crystallographica Section C 51 (1995) 736–738; doi:10.1107/S0108270194009406

data_2003359
_publ_section_title
;
 7,7-Dibromo-3-dibromomethylene-2,2-dimethylnorbornan-1-ol
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              736
_journal_page_last               738
_journal_paper_doi               10.1107/S0108270194009406
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C10 H12 Br4 O'
_chemical_formula_weight         467.84
_chemical_name_systematic
;
7,7-Dibromo-3-dibromomethylene-2,2-dimethyl-1-hydroxy-8,9,10,trinorbornane
;
_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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.528(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8937(6)
_cell_length_b                   7.7404(6)
_cell_length_c                   9.5873(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.96
_cell_measurement_theta_min      20.28
_cell_volume                     659.76(8)
_computing_cell_refinement       'KUMA KM4 Software'
_computing_data_collection       'KUMA KM4 Software (Kuma Diffraction, 1991)'
_computing_data_reduction        'KUMA KM4 Software'
_computing_molecular_graphics    'Stereochemical Workstation (1989)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 1995)'
_computing_structure_solution    'SHELX90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'KM4 four-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0088
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1461
_diffrn_reflns_theta_max         75.09
_diffrn_reflns_theta_min         4.61
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.675
_exptl_absorpt_correction_T_max  1.24
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.355
_exptl_crystal_description       prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.596
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_method     'SHELXL (Sheldrick, 1995)'
_refine_ls_goodness_of_fit_all   1.094
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1385
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_obs          0.0329
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0561P)^2^ + 1.3243P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0910
_refine_ls_wR_factor_obs         0.0909
_reflns_number_observed          1382
_reflns_number_total             1385
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1095.cif
_cod_data_source_block           kamfa
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003359