Structure of the allene C~39~H~32~P~2~^2+^.2CF~3~O~3~S^{-^}
Bram, A.; Burzlaff, H.; Hadawi, D.; Bestmann, H.-J.; Acta Crystallographica Section C 48 (1992) 1904–1906; doi:10.1107/S0108270192006127

data_2000576
_publ_contact_author
;
        Bram, Andreas
        Institut f\"ur Angewandte Physik
        Lehrstuhl fuer Kristallographie
        Universit\"at Erlangen-N\"urnberg
        Bismarckstr. 10
        D-8520 Erlangen , GER
;
_publ_section_title
;
 Structure of the allene C~39~H~32~P~2~^2+^.2CF~3~O~3~S^{-^}
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1904
_journal_page_last               1906
_journal_paper_doi               10.1107/S0108270192006127
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C41 H32 F6 O6 P2 S2'
_chemical_formula_weight         860.77
_chemical_name_systematic
;
1,3-bis-[triphenylphosphonio]-propadien-bis-[trifluormethanesulfonate]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A -2ab -2ab'
_space_group_name_H-M_alt        'A e 2 a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9686(7)
_cell_length_b                   16.7330(6)
_cell_length_c                   11.8636(4)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      4.5
_cell_volume                     3964.0(2)
_computing_cell_refinement       'local software '
_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      293
_diffrn_measurement_device
'rebuilt Philips PW1100 diffractometer (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  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0084
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8847
_diffrn_reflns_theta_max         24.5
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.2800
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   'gaussian integration (Busing & Levy, 1957)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       'flat plate'
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          .49
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.22
_refine_diff_density_min         -.14
_refine_ls_abs_structure_Flack   0.00(10)
_refine_ls_extinction_method     'no extinction parameter refined'
_refine_ls_goodness_of_fit_obs   2.66
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2052
_refine_ls_number_restraints     1
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~obs~)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.027
_reflns_number_observed          2052
_reflns_number_total             2215
_reflns_observed_criterion       refl_observed_if_F>1.0\s(F)
_cod_data_source_file            sh1002.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/[\s^2^(F~obs~)] ' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F~obs~)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3964.0(4)
_cod_original_sg_symbol_H-M      'A c 2 a'
_cod_database_code               2000576