Synthesis and Reactivity of Novel Mesityl Boratabenzene Ligands and Their Coordination to Transition Metals
Mushtaq, Ambreen; Bi, Wenhua; Légaré, Marc-André; Fontaine, Frédéric-Georges; Organometallics 33 (2014) 3173–; doi:10.1021/om500406b

data_4083552
_publ_section_title
;
 Synthesis and Reactivity of Novel Mesityl Boratabenzene Ligands and Their
 Coordination to Transition Metals
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3173
_journal_paper_doi               10.1021/om500406b
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C34 H48 B2 Cr Si2'
_chemical_formula_sum            'C34 H48 B2 Cr Si2'
_chemical_formula_weight         586.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 92.4940(10)
_cell_angle_gamma                110.8430(10)
_cell_formula_units_Z            1
_cell_length_a                   7.63010(10)
_cell_length_b                   8.73050(10)
_cell_length_c                   13.48080(10)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.5
_cell_volume                     830.471(17)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II  (Bruker, 2007)'
_computing_data_reduction        'SAINT+ (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2007)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II 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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31798
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.9742
_exptl_absorpt_correction_T_min  0.8947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         5065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+0.3034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                4248
_reflns_number_total             5065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500406b_si_002.cif
_cod_data_source_block           am0328
_cod_depositor_comments
'Adding full bibliography for 4083552--4083554.cif.'
_cod_original_cell_volume        830.471(16)
_cod_database_code               4083552