Iminoborylene complexes: evaluation of synthetic routes towards BN-allenylidenes and unexpected reactivity towards carbodiimides.
Niemeyer, J.; Kelly, M. J.; Riddlestone, I. M.; Vidovic, D.; Aldridge, S.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 11294–11305; doi:10.1039/c5dt00131e

data_7034159
_publ_section_title
;
 Iminoborylene complexes: evaluation of synthetic routes towards
 BN-allenylidenes and unexpected reactivity towards carbodiimides.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11294
_journal_page_last               11305
_journal_paper_doi               10.1039/c5dt00131e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C8 H5 B1 Cl2 O3 W1'
_chemical_formula_sum            'C8 H5 B Cl2 O3 W'
_chemical_formula_weight         414.69
_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
_audit_creation_date             10-07-01
_audit_creation_method           CRYSTALS_ver_14.03
_audit_update_record
;
2014-12-04 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.450(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8866(4)
_cell_length_b                   11.0772(5)
_cell_length_c                   12.3944(6)
_cell_measurement_reflns_used    2467
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1073.65(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11681
_diffrn_reflns_theta_full        26.909
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_min         5.215
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.235
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.87
_refine_diff_density_min         -4.01
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0061
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.0009613
_refine_ls_shift/su_mean         4.0901890
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.10P)^2^ + 0.00P] 
 ,where P=p(6)*max(Fo^2^,0) + (1-p(6))Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1558
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1558
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                1732
_reflns_number_total             2427
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.54
_oxford_diffrn_Wilson_scale      238.34
_oxford_refine_ls_r_factor_ref   0.0834
_oxford_refine_ls_scale          0.06257(3)
_oxford_reflns_number_all        2425
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 056jndv10
_cod_data_source_file            c5dt00131e2.cif
_cod_data_source_block           056jndv10
_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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7034158--7034159.cif.
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C8 H5 B1 Cl2 O3 W1'
_cod_database_code               7034159