Phosphine promoted substituent redistribution reactions of B-chlorocatechol borane: molecular structures of ClBcat, BrBcat and L·ClBcat (cat = 1,2-O2C6H4; L = PMe3, PEt3, PBut3, PCy3, NEt3)†
Coapes, R. Benjamin; Souza, Fabio E. S.; Fox, Mark A.; Batsanov, Andrei S.; Goeta, Andrés E.; Yufit, Dimitrii S.; Leech, Michael A.; Howard, Judith A. K.; Scott, Andrew J.; Clegg, William; Marder, Todd B.; Journal of the Chemical Society, Dalton Transactions  (2001) 1201–; doi:10.1039/b010025k

data_7010510
_publ_section_title
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 Phosphine promoted substituent redistribution reactions of
 B-chlorocatechol borane: molecular structures of ClBcat, BrBcat and
 L&#x00B7;ClBcat (cat&#x2005;=&#x2005;1,2-O2C6H4;
 L&#x2005;=&#x2005;PMe3, PEt3, PBut3, PCy3, NEt3)&#x2020;
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_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1201
_journal_paper_doi               10.1039/b010025k
_journal_year                    2001
_chemical_formula_sum            'C12 H19 B Cl O2 P'
_chemical_formula_weight         272.50
_chemical_name_systematic
; 
2-chloro-2-(triethylphosphino)-1,3,2-benzodioxaborole 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.4416(12)
_cell_length_b                   14.0419(12)
_cell_length_c                   14.6040(14)
_cell_measurement_reflns_used    926
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      13.61
_cell_volume                     2756.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SMART 1K CCD area detector'
_diffrn_measurement_method       '\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  0.1318
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27702
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+1.1681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                2756
_reflns_number_total             3169
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b010025k.txt
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7010510