Cyclic Arsenic-Nitrogen Cations
Axel Schulz; Alexander Villinger; Inorganic Chemistry 48 (2009) 7359–7367; doi:10.1021/ic900821h

data_4302859
_publ_contact_author_address
;
Universit\"at Rostock
Institut f\"ur Chemie
Abteilung f\"ur Anorganische Chemie
Albert-Einstein-Strasse 3a 
18059 Rostock
Bundesrepublik Deutschland
;
_publ_contact_author_email       axel.schulz@uni-rostock.de
_publ_contact_author_fax         '+49 (0)381/498-6382'
_publ_contact_author_name        'Axel Schulz'
_publ_contact_author_phone       '+49 (0)381/498-6400'
_publ_section_title
;
Cyclic Arsenic-Nitrogen Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7359
_journal_page_last               7367
_journal_paper_doi               10.1021/ic900821h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C49 H50 As2 Cl F3 N2 O3 S'
_chemical_formula_sum            'C49 H50 As2 Cl F3 N2 O3 S'
_chemical_formula_weight         989.26
_chemical_name_systematic
;
1-chloro-3-(trifluoromethylsulfonato)-2,4-bis[2,4-bis-(2,4,6-trimethylphenyl)
phenyl]-cyclo-1,3-diarsa-2,4-diazane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_audit_author_name               'Villinger, A.'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.742(3)
_cell_length_b                   14.494(3)
_cell_length_c                   23.784(5)
_cell_measurement_reflns_used    6621
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.467
_cell_measurement_theta_min      4.427
_cell_volume                     4735.6(17)
_computing_cell_refinement       'Bruker Apex v2.0-2'
_computing_data_collection       'Bruker Apex v2.0-2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker-Nonius Apex X8-CCD-diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68264
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_T_max  0.8224
_exptl_absorpt_correction_T_min  0.5662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         13675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0609P)^2^+1.1132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                9900
_reflns_number_total             13675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900821h_si_002_04.cif
_cod_data_source_block           tern2as2clotf
_cod_original_cell_volume        4735.6(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302859