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_4074218
_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         'C28 H52 B2 N2 P2 Pt V'
_chemical_formula_sum            'C28 H52 B2 N2 P2 Pt V'
_chemical_formula_weight         746.31
_chemical_name_common
;
?
;
_chemical_name_systematic
; 
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.2400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.56510(10)
_cell_length_b                   17.6564(3)
_cell_length_c                   21.2350(4)
_cell_measurement_reflns_used    9382
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.50
_cell_volume                     3210.59(9)
_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      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            76056
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    4.763
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.4172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2004/1 (Brucker Nonius 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.576
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0135P)^2^+3.8341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                6440
_reflns_number_total             6634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060471fsi20060731_043700.cif
_cod_data_source_block           KR071
_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_Hall     ' '
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4074218