1,5-Dibromocycloocta-1,5-diene
Dávila, A.; McLaughlin, M. L.; Fronczek, F. R.; Watkins, S. F.; Acta Crystallographica Section C 53 (1997) 84–86; doi:10.1107/S0108270196012322

data_2005841
_publ_section_title
;
 1,5-Dibromocycloocta-1,5-diene
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              84
_journal_page_last               86
_journal_paper_doi               10.1107/S0108270196012322
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C8 H10 Br2'
_chemical_formula_weight         266.0
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 127.95(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8917(8)
_cell_length_b                   4.6858(3)
_cell_length_c                   12.7916(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     892.91(15)
_computing_cell_refinement       CAD4_Software
_computing_data_collection       CAD4_Software_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  CIF_IN_MolEN
_computing_structure_refinement  LSFM_MolEN
_computing_structure_solution    Patterson_and_Fourier_methods
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3175
_diffrn_reflns_theta_max         32.00
_diffrn_standards_decay_%        -0.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.0
_exptl_absorpt_correction_T_max  0.164
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_type   \y_scans_(North,_Phillips,_&_Mathews,_1968)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.07
_refine_diff_density_min         -1.06
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_coef       1.06(8)E-6
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.128
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1239
_refine_ls_R_factor_obs          0.069
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          1239
_reflns_number_total             1548
_reflns_observed_criterion       I>0
_cod_data_source_file            bk1224.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Changing the space group from '-P 2yc' to '-C 2yc' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) +
0.0004Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        892.8(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005841