Syntheses, Structures, and DFT Calculations of Phosphenium Phosphite Complexes of Molybdenum: Preference of Nonbridging Form to Bridging Form of a Donor Group
Nakazawa, Hiroshi; Miyoshi, Yasutaka; Katayama, Takafumi; Mizuta, Tsutomu; Miyoshi, Katsuhiko; Tsuchida, Noriko; Ono, Ayako; Takano, Keiko; Organometallics 25 (2006) 5913–; doi:10.1021/om060639x

data_4074437
_publ_section_title
;
 Syntheses, Structures, and DFT Calculations of Phosphenium Phosphite
 Complexes of Molybdenum:&#x00A0; Preference of Nonbridging Form to
 Bridging Form of a Donor Group
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5913
_journal_paper_doi               10.1021/om060639x
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C15 H28 Mo N4 O2 P2'
_chemical_formula_sum            'C15 H28 Mo N4 O2 P2'
_chemical_formula_weight         454.29
_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                100.1820(10)
_cell_angle_beta                 93.4050(10)
_cell_angle_gamma                110.024(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5030(2)
_cell_length_b                   8.5750(2)
_cell_length_c                   14.5840(3)
_cell_measurement_temperature    200(2)
_cell_volume                     975.05(4)
_computing_cell_refinement       HKL
_computing_data_collection       HKL
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Mac Science DIP2030 Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4267
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         3.94
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.7849
_exptl_absorpt_correction_T_min  0.7015
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.067(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0378P)^2^+0.6012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                4239
_reflns_number_total             4267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060639xsi20060714_013808.cif
_cod_data_source_block           miyoshi5
_cod_database_code               4074437