Reluctance of 4-Chloro-5-metalla-1,3,2-diazaborolines To Undergo Metal Halide β-Elimination: An Opportunity for C-Functionalization of 1,3,2-Diazaborolines
Emrah Giziroglu; Bruno Donnadieu; Guy Bertrand; Inorganic Chemistry 47 (2008) 9751–9753; doi:10.1021/ic801424k

data_4306602
_publ_contact_author             'Prof G. Bertrand'
_publ_contact_author_address
;
University of California
UCR-CNRS Joint Research Lab
(UMR 2282) 
Department of Chemistry
Riverside, CA 92521 USA 
;
_publ_contact_author_email       ' guy.bertrand@ucr.edu '
_publ_contact_author_fax         951-827-4713
_publ_section_title
;
Reluctance of 4-Chloro-5-metalla-1,3,2-diazaborolines To Undergo Metal
Halide \b-Elimination: An Opportunity for C-Functionalization of
1,3,2-Diazaborolines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9751
_journal_page_last               9753
_journal_paper_doi               10.1021/ic801424k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C95 H144 B2 Cl2 Li4 N6 O4'
_chemical_formula_sum            'C95 H144 B2 Cl2 Li4 N6 O4'
_chemical_formula_weight         1554.44
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.006(5)
_cell_angle_beta                 74.771(5)
_cell_angle_gamma                72.182(5)
_cell_formula_units_Z            2
_cell_length_a                   17.676(6)
_cell_length_b                   17.740(7)
_cell_length_c                   17.896(7)
_cell_measurement_reflns_used    6808
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.37
_cell_measurement_theta_min      2.22
_cell_volume                     4913(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27069
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_correction_T_min  0.9642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.830
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         13750
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.1597
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1478P)^2^+95.7360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4427
_refine_ls_wR_factor_ref         0.4533
_reflns_number_gt                10177
_reflns_number_total             13750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801424k_si_002_3.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4306602