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_4123514
_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         'C48 H50 As N3, 0.5 (C6 H6)'
_chemical_formula_sum            'C51 H53 As N3'
_chemical_formula_weight         782.88
_chemical_name_systematic
;
 ?
;
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_space_group_name_Hall           '-P 1'
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_cell_angle_beta                 92.829(2)
_cell_angle_gamma                110.637(2)
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_cell_length_b                   11.3706(5)
_cell_length_c                   19.9187(7)
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_cell_measurement_theta_min      2.21
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_computing_cell_refinement       'Bruker Apex V7.51A'
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.499
_diffrn_reflns_theta_min         1.978
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.8130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                9304
_reflns_number_total             12916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b00959_si_002.cif
_cod_data_source_block           ah086b_1
_cod_original_cell_volume        2127.92(15)
_cod_database_code               4123514
_shelx_estimated_absorpt_t_min   0.736
_shelx_estimated_absorpt_t_max   0.885
_shelxl_version_number           2013-4
_shelx_res_checksum              79516
_shelx_hkl_checksum              58143