Boratabenzene Derivatives of Divalent Samarium: Syntheses, Structures and Catalytic Reactivities of (C5H5BXPh2)2Sm(THF)2(X = N, P)
Cui, Peng; Chen, Yaofeng; Zeng, Xiaohua; Sun, Jie; Li, Guangyu; Xia, Wei; Organometallics 26 (2007) 6519–; doi:10.1021/om700878a

data_4074067
_publ_section_title
;
 Boratabenzene Derivatives of Divalent Samarium: Syntheses, Structures and
 Catalytic Reactivities of (C5H5BXPh2)2Sm(THF)2(X = N, P)
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6519
_journal_paper_doi               10.1021/om700878a
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C44 H50 B2 O2.5 P2 Sm'
_chemical_formula_weight         852.75
_chemical_name_systematic
; 
 ? 
;
_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                 94.062(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4309(8)
_cell_length_b                   16.1377(14)
_cell_length_c                   30.901(3)
_cell_measurement_reflns_used    4732
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.857
_cell_measurement_theta_min      5.048
_cell_volume                     4193.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0829
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            24474
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60617
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.166
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         9141
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0385P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                5548
_reflns_number_total             9141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700878a-file005.cif
_cod_data_source_block           cd27274
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C44 H50 B2 O2.50 P2 Sm'
_cod_database_code               4074067