Structure of 1,3-bis(triphenylphosphonium)acetone bis(trifluoromethanesulfonate)
Bram, A.; Burzlaff, H.; Hadawi, D.; Bestmann, H.-J.; Acta Crystallographica Section C 49 (1993) 1409–1410; doi:10.1107/S0108270193001660

data_2001561
_publ_contact_author
;
        Bram, Andreas
        Institut f\"ur Angewandte Physik
        Lehrstuhl fuer Kristallographie
        Universit\"at Erlangen-N\"urnberg
        Bismarckstr. 10
        D-W-8520 Erlangen , GER
;
_publ_section_title
;
 Structure of 1,3-bis(triphenylphosphonium)acetone
 bis(trifluoromethanesulfonate)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1409
_journal_page_last               1410
_journal_paper_doi               10.1107/S0108270193001660
_journal_volume                  49
_journal_year                    1993
_chemical_formula_structural     '(C39 H34 O1 P2)(C F3 S O3)2'
_chemical_formula_sum            'C41 H34 F6 O7 P2 S2'
_chemical_formula_weight         878.79
_chemical_name_systematic
;
1,3-acetonebis(triphenylphosphonium)(trifluoromethanesulfonate)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90
_cell_angle_beta                 98.650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.529(2)
_cell_length_b                   17.075(2)
_cell_length_c                   11.8200(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    298
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      7.2
_cell_volume                     4096.2(7)
_computing_cell_refinement       'local software (Gomm, 1991)'
_computing_data_collection       'local software (Gomm, 1991)'
_computing_data_reduction        'local software'
_computing_publication_material  'CRYSTAN (Burzlaff & Rothammel, 1988)'
_computing_structure_refinement
'CRYSTALS (Watkin, Carruthers & Betteridge, 1985)'
_computing_structure_solution
;SIR88 (Burla, Camalli, Cascerano, Giacovazzo, Polidori,
Spagna & Viterbo, 1989)
;
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Rebuilt Philips PW1100  (Gomm, 1991)'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.077
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7082
_diffrn_reflns_reduction_process
;During the data reduction process \s(I) were calculated using
the formula \s(I) = \s(I)~meas~ + k~1~I~meas~ + k~2~. The values
of 0.02 for k~1~ and 10 for k~2~ were derived from the raw data.
;
_diffrn_reflns_theta_max         24.5
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       'brick shape'
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .16
_refine_diff_density_max         0.42
_refine_diff_density_min         -.42
_refine_ls_extinction_method     'no extinction parameter refined'
_refine_ls_goodness_of_fit_obs   1.49
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     315
_refine_ls_number_reflns         2717
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F~o~)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          2717
_reflns_number_total             3416
_reflns_observed_criterion       refl_observed_if_F>_2.0_sigma(F)
_cod_data_source_file            sh1045.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/[\s(F~o~)]' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s(F~o~)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4096.0(10)
_cod_original_sg_symbol_H-M      'A 2/a'
_cod_database_code               2001561