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_4074219
_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         'C18 H28 B N Si2 V'
_chemical_formula_sum            'C18 H28 B N Si2 V'
_chemical_formula_weight         376.34
_chemical_name_common
;
Cyclopentadienylcycloheptatrienybis(trimethylsilylamino)borylvandadium
;
_chemical_name_systematic
; 
Cyclopentadienylcycloheptatrienybis(trimethylsilylamino)borylvandadium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 107.566(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0474(6)
_cell_length_b                   12.3241(5)
_cell_length_c                   10.9891(4)
_cell_measurement_reflns_used    9706
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      33.74
_cell_measurement_theta_min      2.18
_cell_volume                     1942.85(13)
_computing_cell_refinement       'Saint+ ver. 7.12A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 1.0-27 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.12A (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            97042
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         34.29
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.9691
_exptl_absorpt_correction_T_min  0.8631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2004/1 (Brucker Nonius 2004)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         7008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0368P)^2^+1.3328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                5943
_reflns_number_total             7008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060471fsi20060731_043700.cif
_cod_data_source_block           kr105
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4074219