Cyclo-Pnicta-triazanes: Biradicaloids - or Zwitterions?
Hinz, Alexander; Schulz, Axel; Villinger, Alexander; Wolter, Jan-Martin; Journal of the American Chemical Society  (2015) 150316134803000–; doi:10.1021/jacs.5b00959

data_4123509
_publ_section_title
;
 Cyclo-Pnicta-triazanes: Biradicaloids - or Zwitterions?
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              150316134803000
_journal_paper_doi               10.1021/jacs.5b00959
_journal_year                    2015
_chemical_formula_moiety         'C54 H56 As Cl2 N3, C6 H6'
_chemical_formula_sum            'C54 H56 As Cl2 N3'
_chemical_formula_weight         892.83
_chemical_name_systematic
;
 ?
;
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_beta                 106.4530(10)
_cell_angle_gamma                107.9060(10)
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_cell_length_b                   11.4825(3)
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_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius Apex X8-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.000
_diffrn_reflns_theta_min         2.717
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     1
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_refine_ls_R_factor_all          0.0481
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.6297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                13112
_reflns_number_total             16188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b00959_si_002.cif
_cod_data_source_block           ah079c
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_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.851
_shelxl_version_number           2013-4
_shelx_res_checksum              69367
_shelx_hkl_checksum              65691