Reactions of P4 and I2 with Ag[Al(OC(CF3)3)4]: from elusive polyphosphorus cations to subvalent P3I6+ and phosphorus rich P5I2+
Ingo Krossing; J. Chem. Soc., Dalton Trans.  (2002) 500–512; doi:10.1039/b103957c

data_7010805
_publ_section_title
;
 Reactions of P4 and I2 with Ag[Al(OC(CF3)3)4]: from elusive
 polyphosphorus cations to subvalent P3I6+ and phosphorus rich P5I2+
;
_journal_issue                   4
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              500
_journal_page_last               512
_journal_paper_doi               10.1039/b103957c
_journal_year                    2002
_chemical_formula_sum            'C26 H2 Al2 Cl6 F55 O6 P'
_chemical_formula_weight         1752.91
_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-CIF-file updated by CIF6'
_cell_angle_alpha                88.45(3)
_cell_angle_beta                 69.56(3)
_cell_angle_gamma                82.99(3)
_cell_formula_units_Z            2
_cell_length_a                   12.781(3)
_cell_length_b                   13.445(3)
_cell_length_c                   16.561(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    170
_cell_measurement_theta_max      52
_cell_volume                     2646.4(11)
_computing_cell_refinement       'CELL (STOE)'
_computing_data_collection       'EXPOSE (STOE)'
_computing_data_reduction        'INTEGRATE (STOE)'
_computing_molecular_graphics    'XP (SHELXTL-Plus)'
_computing_publication_material  Resview
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device       'STOE IPDS'
_diffrn_measurement_method       'STOE IPDS'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20542
_diffrn_reflns_theta_full        25.92
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.625
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       0.029(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         9396
_refine_ls_number_restraints     233
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.1298
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2750P)^2^+7.1704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3729
_refine_ls_wR_factor_ref         0.3932
_reflns_number_observed          6929
_reflns_number_total             9396
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b103957c.txt
_cod_data_source_block           Cl2P(CDCl2)2+
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2646.3(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010805