Ionic liquids with perfluorinated alkoxyaluminates.
Timofte, Tudor; Pitula, Slawomir; Mudring, Anja-Verena; Inorganic chemistry 46 (2007) 10938–10940; doi:10.1021/ic7009995

data_4339179
_publ_section_title
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 Ionic liquids with perfluorinated alkoxyaluminates.
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_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10938
_journal_page_last               10940
_journal_paper_doi               10.1021/ic7009995
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C20 H19 Al F24 N2 O4'
_chemical_formula_weight         834.35
_chemical_name_systematic
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 ?
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_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.868(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.204(2)
_cell_length_b                   11.0870(13)
_cell_length_c                   17.977(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3229.3(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      173(2)
_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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21653
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.232
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_F_000             1656
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.886
_refine_ls_goodness_of_fit_obs   1.134
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.888
_refine_ls_restrained_S_obs      1.134
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_obs          0.0451
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1073
_refine_ls_wR_factor_obs         0.0957
_reflns_number_observed          1707
_reflns_number_total             3020
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic7009995-file002.cif
_cod_data_source_block           abscor
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0551P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4339179