Understanding the electronic structure, reactivity, and hydrogen bonding for a 1,2-diphosphonium dication.
Wolstenholme, David J.; Weigand, Jan J.; Davidson, Reagan J.; Pearson, Jason K.; Cameron, T. Stanley; The journal of physical chemistry. A 112 (2008) 3424–3431; doi:10.1021/jp710527z

data_1504358
_publ_section_title
;
 Understanding the electronic structure, reactivity, and hydrogen bonding
 for a 1,2-diphosphonium dication.
;
_journal_issue                   15
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              3424
_journal_page_last               3431
_journal_paper_doi               10.1021/jp710527z
_journal_volume                  112
_journal_year                    2008
_chemical_formula_moiety         'C6 H18 P2, 2(C F3 O3 S)'
_chemical_formula_sum            'C8 H18 F6 O6 P2 S2'
_chemical_formula_weight         450.28
_chemical_name_common            'hexamethyldiphosphonium triflate'
_space_group_IT_number           166
_symmetry_cell_setting           'trigonal (hexagonal)'
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '14-Aug-08 T12:06:03-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.1795(4)
_cell_length_b                   9.1795(4)
_cell_length_c                   17.7956(10)
_cell_measurement_reflns_used    7968
_cell_measurement_temperature    123.1(5)
_cell_measurement_theta_max      72.3037
_cell_measurement_theta_min      2.8062
_cell_volume                     1298.62(11)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123.1(5)
_diffrn_measurement_device_type  ' Rigaku RAPID '
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            14014
_diffrn_reflns_theta_max         72.3037
_diffrn_reflns_theta_min         2.8062
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.027
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = [Fo*sqrt(w2) + sqrt(Fo^2^w2^2^ + sqrt(w2^2^))]^2^
        where
     calc w2 = q/[s^2^(Fo^2^) + (0.01 P)^2^ + 0.10 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.028
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            jp710527z-file001.cif
_cod_data_source_block           hexameth
_cod_depositor_comments
;
 Marking atoms 'DUM0', 'DUM1', DUM2', 'DUM3', 'DUM4', 'DUM5' and 'DUM6'
 as dummy atoms.

 Antanas Vaitkus,
 2017-02-19
;
_cod_original_sg_symbol_Hall     'R -3 2/m'
_cod_database_code               1504358