Properties and Reactivity Patterns of AsP3: An Experimental and Computational Study of Group 15 Elemental Molecules
Brandi M. Cossairt; Christopher C. Cummins; Journal of the American Chemical Society 131 (2009) 15501–15511; doi:10.1021/ja906294m

data_4105196
_publ_contact_author_address
;77 Massachusetts Avenue
Cambridge, MA 02139
;
_publ_contact_author_email       ccummins@mit.edu
_publ_contact_author_name        'Christopher C. Cummins'
_publ_section_title
;
 Properties and Reactivity Patterns of AsP3: An Experimental and
 Computational Study of Group 15 Elemental Molecules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15501
_journal_page_last               15511
_journal_paper_doi               10.1021/ja906294m
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C60 H59 As B Fe P5'
_chemical_formula_sum            'C60 H59 As B Cl0.75 Fe P5'
_chemical_formula_weight         1103.09
_chemical_name_common            AsP3FeCp*(dppe)
_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                101.5880(10)
_cell_angle_beta                 101.5520(10)
_cell_angle_gamma                113.0980(10)
_cell_formula_units_Z            8
_cell_length_a                   22.7716(5)
_cell_length_b                   22.7817(4)
_cell_length_c                   24.3610(8)
_cell_measurement_reflns_used    9261
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.46
_cell_measurement_theta_min      2.46
_cell_volume                     10828.0(5)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_data_collection       'APEX2 3.0 (Bruker-AXS, 2008)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            162122
_diffrn_reflns_theta_full        68.96
_diffrn_reflns_theta_max         68.96
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    4.939
_exptl_absorpt_correction_T_max  0.7903
_exptl_absorpt_correction_T_min  0.5246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       plate
_exptl_crystal_F_000             4566
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.216
_refine_diff_density_min         -1.699
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2570
_refine_ls_number_reflns         38291
_refine_ls_number_restraints     2508
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0668
_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^)+(0.0971P)^2^+36.0309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1871
_reflns_number_gt                32832
_reflns_number_total             38291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja906294m_si_001_2.cif
_cod_data_source_block           p1bar
_cod_database_code               4105196