Dihaloborenium cations stabilized by a four-membered N-heterocyclic carbene: electron deficiency compensation by asymmetric structural changes.
Tay, Madelyn Qin Yi; Murugesapandian, Balasubramanian; Lu, Yunpeng; Ganguly, Rakesh; Rei, Kinjo; Vidović, Dragoslav; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15313–15316; doi:10.1039/c4dt01210k

data_7032116
_publ_section_title
;
 Dihaloborenium cations stabilized by a four-membered N-heterocyclic
 carbene: electron deficiency compensation by asymmetric structural
 changes.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15313
_journal_page_last               15316
_journal_paper_doi               10.1039/c4dt01210k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C34.36 H54.29 B Cl3 N3 P'
_chemical_formula_weight         657.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.535(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.314(4)
_cell_length_b                   18.597(10)
_cell_length_c                   19.160(11)
_cell_measurement_reflns_used    3752
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      24.15
_cell_measurement_theta_min      2.42
_cell_volume                     3624(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_sigmaI/netI    0.1216
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41400
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.9380
_exptl_absorpt_correction_T_min  0.8812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.626
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1153P)^2^+0.3188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2370
_reflns_number_gt                5003
_reflns_number_total             8489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01210k2.cif
_cod_data_source_block           dv13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7032115--7032117.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7032116