Isolation of crystalline carbene-stabilized P(2)-radical cations and P(2)-dications.
Back, Olivier; Donnadieu, Bruno; Parameswaran, Pattiyil; Frenking, Gernot; Bertrand, Guy; Nature chemistry 2 (2010) 369–373; doi:10.1038/nchem.617

data_1508030
_publ_section_title
;
 Isolation of crystalline carbene-stabilized P(2)-radical cations and
 P(2)-dications.
;
_journal_issue                   5
_journal_name_full               'Nature chemistry'
_journal_page_first              369
_journal_page_last               373
_journal_paper_doi               10.1038/nchem.617
_journal_volume                  2
_journal_year                    2010
_chemical_formula_moiety         'C28 H36 F3 N2 O3 P S'
_chemical_formula_sum            'C28 H36 F3 N2 O3 P S'
_chemical_formula_weight         568.62
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_cell_length_b                   12.3049(7)
_cell_length_c                   12.6616(7)
_cell_measurement_reflns_used    6518
_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    Ortep3
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_correction_T_min  0.9615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             600
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_refine_ls_number_reflns         5785
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_refine_ls_R_factor_all          0.0586
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_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^)+(0.0456P)^2^+1.8211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                5056
_reflns_number_total             5785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.617-s4.cif
_cod_data_source_block           NHCP2NHC_DiBArF_4^++^
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1435.93(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1508030