Facile Syntheses of Trovacene, the Formation of [n]Boratrovacenophanes (n= 1, 2), and Their Reactivity toward [Pt(PEt3)4]
Braunschweig, Holger; Lutz, Matthias; Radacki, Krzysztof; Schaumlöffel, Anu; Seeler, Fabian; Unkelbach, Christian; Organometallics 25 (2006) 4433–; doi:10.1021/om060471f

data_4074217
_publ_section_title
;
 Facile Syntheses of Trovacene, the Formation of [n]Boratrovacenophanes
 (n= 1, 2), and Their Reactivity toward [Pt(PEt3)4]
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4433
_journal_paper_doi               10.1021/om060471f
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C16 H22 B2 N2 V'
_chemical_formula_sum            'C16 H22 B2 N2 V'
_chemical_formula_weight         314.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7505(17)
_cell_length_b                   11.7485(19)
_cell_length_c                   12.266(2)
_cell_measurement_reflns_used    4727
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.6135
_cell_measurement_theta_min      2.4005
_cell_volume                     1549.2(4)
_computing_cell_refinement       'Saint-NT v. 6.45'
_computing_data_collection       'Smart-NT v. 5.63'
_computing_data_reduction        'Saint-NT v. 6.45'
_computing_molecular_graphics    'XP in ShelxTL-97'
_computing_publication_material  'XP in ShelxTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14972
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.773393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs2.0 (Sheldrick 2000)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0504P)^2^+0.8643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                2958
_reflns_number_total             3058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060471fsi20060731_043700.cif
_cod_data_source_block           fs028
_cod_original_cell_volume        1549.3(4)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4074217