Carbene-Stabilized Diphosphorus
Yuzhong Wang; Yaoming Xie; Pingrong Wei; R. Bruce King; Henry F. Schaefer, III; Paul v. R. Schleyer; Gregory H. Robinson; Journal of the American Chemical Society 130 (2008) 14970–14971; doi:10.1021/ja807828t

data_4108653
_publ_section_title
;
 Carbene-Stabilized Diphosphorus
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14970
_journal_page_last               14971
_journal_paper_doi               10.1021/ja807828t
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C54 H72 N4 P2'
_chemical_formula_weight         839.10
_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                96.687(2)
_cell_angle_beta                 112.794(2)
_cell_angle_gamma                108.936(2)
_cell_formula_units_Z            1
_cell_length_a                   10.9170(16)
_cell_length_b                   10.9711(16)
_cell_length_c                   12.6490(19)
_cell_measurement_reflns_used    3561
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.491
_cell_measurement_theta_min      2.674
_cell_volume                     1269.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       OMEGA-SCAN
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16022
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.9939
_exptl_absorpt_correction_T_min  0.9523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_description       plate
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5516
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+0.2353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                3650
_reflns_number_total             5516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807828t_si_001.cif
_cod_data_source_block           j1
_cod_database_code               4108653