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_4073806
_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            'C62 H78 Ba N4 P4 Si4'
_chemical_formula_weight         626.43
_chemical_name_common            '[(TMS-N=P(Ph)2)CH]2Ba'
_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                 104.5650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2021(3)
_cell_length_b                   20.3922(5)
_cell_length_c                   28.6081(7)
_cell_measurement_temperature    203(2)
_cell_volume                     7454.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            134721
_diffrn_reflns_theta_full        29.85
_diffrn_reflns_theta_max         29.85
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.717
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2600
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         10669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0553P)^2^+3.3640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                8290
_reflns_number_total             10669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700640c-file001.cif
_cod_data_source_block           hasj16
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C62 H78 Ba1 N4 P4 Si4'
_cod_database_code               4073806