Reactions of phosphorus/boron frustrated Lewis pairs with SO2
Sajid, Muhammad; Klose, Annika; Birkmann, Birgit; Liang, Liyuan; Schirmer, Birgitta; Wiegand, Thomas; Eckert, Hellmut; Lough, Alan J.; Fröhlich, Roland; Daniliuc, Constantin G.; Grimme, Stefan; Stephan, Douglas W.; Kehr, Gerald; Erker, Gerhard; Chemical Science 4 (2013) 213–; doi:10.1039/c2sc21161k

data_1514842
_publ_section_title
;
 Reactions of phosphorus/boron frustrated Lewis pairs with SO2
;
_journal_issue                   1
_journal_name_full               'Chemical Science'
_journal_page_first              213
_journal_paper_doi               10.1039/c2sc21161k
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C30 H27 B F15 O2 P S'
_chemical_formula_weight         778.36
_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                 90.018(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4942(4)
_cell_length_b                   29.0008(13)
_cell_length_c                   11.5368(5)
_cell_measurement_temperature    150(2)
_cell_volume                     3176.5(2)
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            30506
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         0.70
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.9504
_exptl_absorpt_correction_T_min  0.9379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0379P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                6900
_reflns_number_total             8222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21161k.txt
_cod_data_source_block           t1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1514842