Unusual Phosphorus-Phosphorus Double Bond Contraction upon Mono- and Di-auration of a Diphosphene
David V. Partyka; Marlena P. Washington; Thomas G. Gray; James B. Updegraff III; John F. Turner; John D. Protasiewicz; Journal of the American Chemical Society 131 (2009) 10041–10048; doi:10.1021/ja900813v

data_4104709
_publ_section_title
;
 Unusual Phosphorus-Phosphorus Double Bond Contraction upon Mono- and
 Di-auration of a Diphosphene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10041
_journal_page_last               10048
_journal_paper_doi               10.1021/ja900813v
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C35 H47 Au Cl P2, C7 H8'
_chemical_formula_sum            'C42 H55 Au Cl P2'
_chemical_formula_weight         854.22
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 127.395(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.061(10)
_cell_length_b                   13.414(10)
_cell_length_c                   14.877(10)
_cell_measurement_reflns_used    6897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.05
_cell_volume                     3656(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker AXS APEX II 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  0.0773
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18393
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.214
_exptl_absorpt_correction_T_max  0.6780
_exptl_absorpt_correction_T_min  0.3746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'AXScale in APEX2 (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.070
_refine_diff_density_min         -2.408
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+110.2107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                3296
_reflns_number_total             3907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900813v_si_001.cif
_cod_data_source_block           ju022108_0m
_cod_database_code               4104709