Mechanism of white phosphorus activation by three-coordinate molybdenum(III) complexes: a thermochemical, kinetic, and quantum chemical investigation.
Stephens, Frances H.; Johnson, Marc J. A.; Cummins, Christopher C.; Kryatova, Olga P.; Kryatov, Sergey V.; Rybak-Akimova, Elena V; McDonough, J. Eric; Hoff, Carl D.; Journal of the American Chemical Society 127 (2005) 15191–15200; doi:10.1021/ja054253+

data_4129241
_publ_section_title
;
 Mechanism of white phosphorus activation by three-coordinate
 molybdenum(III) complexes: a thermochemical, kinetic, and quantum
 chemical investigation.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15191
_journal_page_last               15200
_journal_paper_doi               10.1021/ja054253+
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C29 H50 Mo N O3 P3'
_chemical_formula_weight         649.55
_chemical_name_common            (cyclo-P3)Mo(OCy)3(HN[i-Pr]Ar)
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.973(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.087(2)
_cell_length_b                   15.273(3)
_cell_length_c                   19.948(4)
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      2.28
_cell_volume                     3345.2(11)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13436
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.762683
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.374
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.374
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0127P)^2^+5.7237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                4585
_reflns_number_total             4790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja054253%2Bsi20050815_044504.cif
_cod_data_source_block           000191m
_cod_original_cell_volume        3345.5(11)
_cod_original_sg_symbol_H-M      P(2)1/n
_cod_database_code               4129241