Two stable phosphorus-containing four-membered ring radical cations with inverse spin density distributions.
Su, Yuanting; Zheng, Xin; Wang, Xingyong; Zhang, Xuan; Sui, Yunxia; Wang, Xinping; Journal of the American Chemical Society 136 (2014) 6251–6254; doi:10.1021/ja502675d

data_4121691
_publ_section_title
;
 Two stable phosphorus-containing four-membered ring radical cations with
 inverse spin density distributions.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6251
_journal_page_last               6254
_journal_paper_doi               10.1021/ja502675d
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C24 H56 N4 P4, C16 Al F36 O4'
_chemical_formula_sum            'C40 H56 Al F36 N4 O4 P4'
_chemical_formula_weight         1491.75
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 94.619(3)
_cell_angle_gamma                104.580(3)
_cell_formula_units_Z            2
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_cell_length_b                   15.121(3)
_cell_length_c                   19.848(4)
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_cell_volume                     3079.2(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.9554
_exptl_absorpt_correction_T_min  0.9136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1506
_exptl_crystal_size_max          0.32
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_refine_diff_density_max         0.977
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_refine_ls_number_reflns         10573
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_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0757
_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^)+(0.1763P)^2^+0.5365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2107
_refine_ls_wR_factor_ref         0.2502
_reflns_number_gt                7249
_reflns_number_total             10573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja502675d_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4121688--4121691.cif.
;
_cod_original_cell_volume        3079.3(10)
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4121691