Insights into the Formation of Borabenzene Adducts via Ligand Exchange Reactions and TMSCl Elimination from Boracyclohexadiene Precursors
Légaré, Marc-André; Bélanger-Chabot, Guillaume; De Robillard, Guillaume; Languérand, André; Maron, Laurent; Fontaine, Frédéric-Georges; Organometallics  (2014) 140618164232002–; doi:10.1021/om500524j

data_4083703
_publ_section_title
;
 Insights into the Formation of Borabenzene Adducts via Ligand Exchange
 Reactions and TMSCl Elimination from Boracyclohexadiene Precursors
;
_journal_name_full               Organometallics
_journal_page_first              140618164232002
_journal_paper_doi               10.1021/om500524j
_journal_year                    2014
_chemical_formula_sum            'C26 H44 B P'
_chemical_formula_weight         398.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.940(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.792(3)
_cell_length_b                   12.655(4)
_cell_length_c                   20.222(8)
_cell_measurement_reflns_used    5848
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.61
_cell_volume                     2460.3(15)
_computing_cell_refinement       'APEX 2 (Bruker, 2005b)'
_computing_data_collection       'APEX 2 (Bruker, 2005b)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD'
_diffrn_measurement_method       \w
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24184
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.9988
_exptl_absorpt_correction_T_min  0.9952
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (Bruker, 2005a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4330
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.9960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                3405
_reflns_number_total             4330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500524j_si_002.cif
_cod_data_source_block           ald002b
_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/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 
;
_cod_original_cell_volume        2460.2(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4083703