Ionic-Type Reactivity of 1,3-Dibora-2,4-diphosphoniocyclobutane-1,3-diyls: Regio- and Stereoselective Addition of Hydracids
Gad Fuks; Nathalie Saffon; Laurent Maron; Guy Bertrand; Didier Bourissou; Journal of the American Chemical Society 131 (2009) 13681–13689; doi:10.1021/ja903746p

data_4105060
_publ_section_title
;
 Ionic-Type Reactivity of
 1,3-Dibora-2,4-diphosphoniocyclobutane-1,3-diyls: Regio- and
 Stereoselective Addition of Hydracids
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13681
_journal_page_last               13689
_journal_paper_doi               10.1021/ja903746p
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C25.5 H49 B2 F3 O3 P2 S'
_chemical_formula_weight         576.27
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 114.759(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.3223(10)
_cell_length_b                   11.0928(4)
_cell_length_c                   19.4956(6)
_cell_measurement_reflns_used    2818
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.84
_cell_measurement_theta_min      2.12
_cell_volume                     6347.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  '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  0.1323
_diffrn_reflns_av_sigmaI/netI    0.1042
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27869
_diffrn_reflns_theta_full        23.53
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_min         5.20
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            lustrous
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         4657
_refine_ls_number_restraints     343
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0627P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                2598
_reflns_number_total             4657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja903746p_si_004.cif
_cod_data_source_block           gad02m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_formula_sum        'C25.50 H49 B2 F3 O3 P2 S'
_cod_database_code               4105060