Syntheses, Structures, and Reactivity of Barium Carbene Complexes with Chelating Bis-iminophosphorano Arms
Orzechowski, Lars; Harder, Sjoerd; Organometallics 26 (2007) 5501–; doi:10.1021/om700640c

data_4073807
_publ_contact_author             'Sjoerd Harder'
_publ_section_title
;
 Syntheses, Structures, and Reactivity of Barium Carbene Complexes with
 Chelating Bis-iminophosphorano Arms
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5501
_journal_paper_doi               10.1021/om700640c
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C35 H46 Ba N2 O P2 Si2'
_chemical_formula_weight         766.20
_chemical_name_common            '[C(Ph2P=NTMS)2Ba.THF]2'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.9570(10)
_cell_angle_beta                 64.1540(10)
_cell_angle_gamma                78.5750(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2767(3)
_cell_length_b                   13.7861(3)
_cell_length_c                   13.8440(3)
_cell_measurement_temperature    203(2)
_cell_volume                     2056.59(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            203143
_diffrn_reflns_theta_full        34.93
_diffrn_reflns_theta_max         34.93
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.127
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         17872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0587P)^2^+0.1523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                15755
_reflns_number_total             17872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700640c-file002.cif
_cod_data_source_block           hasj30
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4073807