Oxidation of Carbene-Stabilized Diarsenic: Diarsene Dications and Diarsenic Radical Cations
Mariham Y. Abraham; Yuzhong Wang; Yaoming Xie; Robert J. Gilliard; Pingrong Wei; Brian J. Vaccaro; Michael K. Johnson; Henry F. Schaefer; Paul v. R. Schleyer; Gregory H. Robinson; Journal of the American Chemical Society 135 (2013) 2486–2488; doi:10.1021/ja400219d

data_4119376
_publ_section_title
;
 Oxidation of Carbene-Stabilized Diarsenic: Diarsene Dications and
 Diarsenic Radical Cations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2486
_journal_page_last               2488
_journal_paper_doi               10.1021/ja400219d
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C112 H152 As4 Cl8 Ga2 N8 O'
_chemical_formula_weight         2349.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 121.465(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.040(8)
_cell_length_b                   27.149(10)
_cell_length_c                   22.396(8)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.25
_cell_measurement_theta_min      2.26
_cell_volume                     12468(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEX II CCD'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66181
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.703
_exptl_absorpt_correction_T_max  0.7965
_exptl_absorpt_correction_T_min  0.5871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       plate
_exptl_crystal_F_000             4872
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.556
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         10978
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0549
_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^)+(0.1125P)^2^+17.8618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1872
_reflns_number_gt                7862
_reflns_number_total             10978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja400219d_si_002.cif
_cod_data_source_block           j1
_cod_original_cell_volume        12467(7)
_cod_original_formula_sum        'C112 H152 As4 Cl8 Ga2 N8 O1'
_cod_database_code               4119376