Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly via Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy
Attrell, Robert J.; Widdifield, Cory M.; Korobkov, Ilia; Bryce, David L.; Crystal Growth & Design 12 (2012) 1641–; doi:10.1021/cg201683p

data_4510850
_publ_section_title
;
 Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly via
 Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1641
_journal_paper_doi               10.1021/cg201683p
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C6 H9 Br I N O'
_chemical_formula_weight         317.95
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_gamma                90.00
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_cell_length_b                   6.7808(2)
_cell_length_c                   17.7752(4)
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_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
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_computing_publication_material  'SHELXTL, Bruker (2004)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_theta_max         30.51
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_exptl_absorpt_coefficient_mu    7.577
_exptl_absorpt_correction_T_max  0.3769
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       block
_exptl_crystal_F_000             592
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+0.3508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0416
_reflns_number_gt                2676
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            db069.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' 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_sg_symbol_H-M      P2(1)/n
_cod_database_code               4510850