Rapid Entry to Functionalized Boratabenzene Complexes through Metal-Induced Hydroboration at the Anionic 1-H-Boratabenzene Ligand
Yuan, Yuanyuan; Wang, Xiufang; Li, Yuxue; Fan, Liyan; Xu, Xin; Chen, Yaofeng; Li, Guangyu; Xia, Wei; Organometallics 30 (2011) 4330–; doi:10.1021/om200396k

data_4063576
_publ_section_title
;
 Rapid Entry to Functionalized Boratabenzene Complexes through
 Metal-Induced Hydroboration at the Anionic 1-H-Boratabenzene Ligand
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4330
_journal_paper_doi               10.1021/om200396k
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C34 H52 B4 Cl2 N4 Y2'
_chemical_formula_weight         808.76
_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                88.879(5)
_cell_angle_beta                 71.535(4)
_cell_angle_gamma                76.056(4)
_cell_formula_units_Z            1
_cell_length_a                   8.906(2)
_cell_length_b                   9.858(2)
_cell_length_c                   11.773(3)
_cell_measurement_reflns_used    1639
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      48.038
_cell_measurement_theta_min      4.977
_cell_volume                     949.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4938
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    3.210
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4211
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.238
_refine_diff_density_max         1.174
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3454
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0734
_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^)+(0.1464P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2213
_reflns_number_gt                2695
_reflns_number_total             3454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200396k_si_002.cif
_cod_data_source_block           cd29347
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        949.6(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4063576