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_4121690
_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'
_chemical_formula_sum            'C24 H56 N4 P4'
_chemical_formula_weight         524.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           67
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_cell_angle_beta                 90.00
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_cell_length_b                   24.181(4)
_cell_length_c                   7.6392(13)
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_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.35
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_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_min       -31
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.9323
_exptl_absorpt_correction_T_min  0.9186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.721
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_refine_ls_extinction_coef       0.47(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_reflns         3755
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_refine_ls_R_factor_all          0.1898
_refine_ls_R_factor_gt           0.1794
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.3000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4648
_refine_ls_wR_factor_ref         0.4846
_reflns_number_gt                2795
_reflns_number_total             3755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja502675d_si_004.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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        6391.7(18)
_cod_original_sg_symbol_Hall     '-C 2b 2'
_cod_original_sg_symbol_H-M      'Cmma '
_cod_database_code               4121690