The competition between halogen bonds (Br⋯O) and C–H⋯O hydrogen bonds: the structure of the acetone–bromine complex revisited
Jones, R. H.; Knight, K. S.; Marshall, W. G.; Coles, S. J.; Horton, P. N.; Pitak, M. B.; CrystEngComm 15 (2013) 8572–; doi:10.1039/c3ce41472h

data_7211204
_publ_section_title
;
 The competition between halogen bonds (Br&#x22EF;O) and C--H&#x22EF;O
 hydrogen bonds: the structure of the acetone--bromine complex revisited
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8572
_journal_paper_doi               10.1039/c3ce41472h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C3 D6 Br2 O1'
_chemical_formula_sum            'C3 Br2 D6 O'
_chemical_formula_weight         223.92
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.2629(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.58233(11)
_cell_length_b                   7.37528(9)
_cell_length_c                   12.04151(16)
_cell_measurement_temperature    110
_cell_volume                     658.019(15)
_diffrn_ambient_temperature      110
_diffrn_measurement_device_type  'ISIS HRPD '
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_exptl_absorpt_correction_T_max  0.86101
_exptl_absorpt_correction_T_min  0.58953
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_pd_block_id                     2013-04-15T10:09|BR2-ACETONE-CIF_phase1|rhj||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               'ISIS spallation source, England'
_pd_meas_2theta_fixed            168.33
_pd_meas_number_of_points        4610
_pd_meas_scan_method             tof
_pd_phase_name                   avbr2
_pd_proc_info_datetime           2013-04-15T10:09:50
_pd_proc_ls_peak_cutoff          10.76(24)
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        0.0148
_pd_proc_ls_prof_wR_expected     0.0061
_pd_proc_ls_prof_wR_factor       0.0160
_pd_proc_number_of_points        4610
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.53
_refine_ls_number_parameters     103
_refine_ls_R_Fsqd_factor         0.17965
_reflns_d_resolution_high        0.663
_reflns_d_resolution_low         2.533
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -18
_reflns_number_total             1166
_cod_data_source_file            c3ce41472h.txt
_cod_data_source_block           BR2-ACETONE-CIF_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (39
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (22 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        658.019(22)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7211204
_gsas_exptl_extinct_corr_t_min   0.75531
_gsas_exptl_extinct_corr_t_max   1.00000