A second polymorph of bis(dimethylphosphino)dimethylphosphonium trifluoromethanesulfonate
Weigand, Jan J.; Davidson, Reagan J.; Cameron, T. Stanley; Burford, Neil; Acta Crystallographica Section C 63 (2007) o193–o195; doi:10.1107/S0108270107006671

data_2015846
_publ_section_title
;
 A second polymorph of bis(dimethylphosphino)dimethylphosphonium
 trifluoromethanesulfonate
;
_journal_coeditor_code           FA3074
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o193
_journal_page_last               o195
_journal_paper_doi               10.1107/S0108270107006671
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H18 P3 +, C1 F3 O3 S1 -'
_chemical_formula_moiety         'C6 H18 P3 +, C1 F3 O3 S1 -'
_chemical_formula_sum            'C7 H18 F3 O3 P3 S'
_chemical_formula_weight         332.19
_chemical_name_systematic
;
bis(dimethylphosphino)dimethylphosphonium trifluoromethanesulfonate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.5972(7)
_cell_length_b                   10.7419(4)
_cell_length_c                   12.0086(4)
_cell_measurement_reflns_used    12587
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      35.7
_cell_measurement_theta_min      5.0
_cell_volume                     3043.93(18)
_computing_cell_refinement       PROCESS
_computing_data_collection       'PROCESS (Rigaku, 1996)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>,  1996)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9885
_diffrn_measured_fraction_theta_max 0.8482
_diffrn_measurement_device_type  'Rigaku R-AXIS'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25123
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         35.67
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         2682
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with three parameters (Carruthers & Watkin, 1979):
22.3826, -11.8310 and 17.0026
;
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     F^2^>2\s(F^2^)
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_cod_original_cell_volume        3043.9(2)
_cod_original_formula_sum        'C7 H18 F3 O3 P3 S1'
_cod_database_code               2015846
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