Two phosphaalkene radical cations with inverse spin density distributions.
Pan, Xiaobo; Wang, Xingyong; Zhang, Zaichao; Wang, Xinping; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15099–15102; doi:10.1039/c5dt00656b

data_7034597
_publ_section_title
;
 Two phosphaalkene radical cations with inverse spin density
 distributions.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15099
_journal_page_last               15102
_journal_paper_doi               10.1039/c5dt00656b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '2(C23 H41 N2 P), 2(C16 Al F36 O4), C H2 Cl2'
_chemical_formula_sum            'C79 H84 Al2 Cl2 F72 N4 O8 P2'
_chemical_formula_weight         2772.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-13 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                105.652(3)
_cell_angle_beta                 92.715(3)
_cell_angle_gamma                97.800(3)
_cell_formula_units_Z            2
_cell_length_a                   11.084(2)
_cell_length_b                   20.020(4)
_cell_length_c                   25.622(5)
_cell_measurement_reflns_used    8585
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      2.27
_cell_volume                     5403.0(18)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43360
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.9326
_exptl_absorpt_correction_T_min  0.9199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.129
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2576
_refine_ls_number_reflns         21059
_refine_ls_number_restraints     4758
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0956
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0868P)^2^+12.8157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2403
_refine_ls_wR_factor_ref         0.2789
_reflns_number_gt                13223
_reflns_number_total             21059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00656b2.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/RSC/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 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034597.cif.
;
_cod_original_cell_volume        5402.7(17)
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7034597