Capture of Phosphorus(I) and Arsenic(I) Moieties by a 1,2-Bis(arylimino)acenaphthene (Aryl-BIAN) Ligand. A Case of Intramolecular Charge Transfer
Gregor Reeske; Clint R. Hoberg; Nicholas J. Hill; Alan H. Cowley; Journal of the American Chemical Society 128 (2006) 2800–2801; doi:10.1021/ja058459m

data_4110450
_publ_contact_author_address
;
   Department of Chemistry and Biochemistry
   University of Texas-Austin
   1 University Station, A5300
   Austin, TX 78701
   USA    
;
_publ_contact_author_email       cowley@mail.utexas.edu
_publ_contact_author_fax         512-471-6822
_publ_contact_author_name
;
Alan H. Cowley
;
_publ_contact_author_phone       512-471-7484
_publ_section_title
;
 Capture of Phosphorus(I) and Arsenic(I) Moieties by a
 1,2-Bis(arylimino)acenaphthene (Aryl-BIAN) Ligand. A Case of
 Intramolecular Charge Transfer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2800
_journal_page_last               2801
_journal_paper_doi               10.1021/ja058459m
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C36 H40 N2 P, I3'
_chemical_formula_sum            'C36 H40 I3 N2 P'
_chemical_formula_weight         912.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 114.03(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.625(4)
_cell_length_b                   15.265(3)
_cell_length_c                   17.014(3)
_cell_measurement_temperature    153(2)
_cell_volume                     4180.8(18)
_computing_cell_refinement       Denzo
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Scalepack
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17430
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    2.304
_exptl_absorpt_correction_T_max  0.5449
_exptl_absorpt_correction_T_min  0.4994
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.425
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         9546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0612P)^2^+10.5938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                5340
_reflns_number_total             9546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja058459msi20051213_031648_3.cif
_cod_data_source_block           grnh072
_cod_original_sg_symbol_Hall     -P2ybc
_cod_database_code               4110450