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_7231472
_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_formula_sum            'C5 H7 B Cl N O2'
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_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   difmap
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_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro v16                '
_audit_update_record
;
2018-06-05 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.5034(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   5.25334(4)
_cell_length_c                   11.18373(9)
_cell_measurement_reflns_used    25830
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_cell_volume                     351.359(5)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0121
_diffrn_reflns_av_sigmaI/netI    0.00878
_diffrn_reflns_av_unetI/netI     0.0090
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31805
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         58.52
_diffrn_reflns_theta_min         3.41
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_current           24
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            block
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_exptl_crystal_description       colourless
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_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_ls_abs_structure_details 'Rogers (1981),  2660 Friedel pairs'
_refine_ls_abs_structure_Rogers  1.
_refine_ls_extinction_coef       0.06130
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_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7501
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      127.046
_refine_ls_R_factor_all          0.0063
_refine_ls_R_factor_gt           0.0063
_refine_ls_shift/su_max          -0.088
_refine_ls_shift/su_mean         -0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w =1/[2.25*\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0139
_refine_ls_wR_factor_ref         0.0139
_reflns_number_gt                7480
_reflns_number_total             7501
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            c8cp04401e2.cif
_cod_data_source_block           I_CCDC1
_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
_cod_database_code               7231472
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.892