Boron triel bonding: a weak electrostatic interaction lacking electron-density descriptors.
Escudero-Adán, Eduardo C; Bauzá, Antonio; Lecomte, Claude; Frontera, Antonio; Ballester, Pablo; Physical chemistry chemical physics : PCCP 20 (2018) 24192–24200; doi:10.1039/c8cp04401e

data_7231474
_publ_section_title
;
 Boron triel bonding: a weak electrostatic interaction lacking
 electron-density descriptors.
;
_journal_issue                   37
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              24192
_journal_page_last               24200
_journal_paper_doi               10.1039/c8cp04401e
_journal_volume                  20
_journal_year                    2018
_chemical_absolute_configuration ad
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_audit_update_record
;
2018-06-05 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
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_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    Sir2014
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_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS 200K'
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_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  '1/4chi goniometer'
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;
 Fullsphere data collection, phi and omega scans
;
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
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_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       colourless
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_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
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_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 2637 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(6)
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0459
_reflns_Friedel_coverage         0.549
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.523
_reflns_number_gt                7484
_reflns_number_total             7501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cp04401e2.cif
_cod_data_source_block           BOH2N_Cl_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7231471--7231476.cif.
;
_cod_original_sg_symbol_H-M      Pc
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_shelx_res_checksum              56289