Tetra(<i>n</i>-butyl)ammonium trifluoromethanesulfonate
Blake, A. J.; Radek, C.; Schröder, M.; Acta Crystallographica Section C 49 (1993) 1652–1654; doi:10.1107/S0108270193001544

data_2001396
_publ_section_title
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 Tetra(<i>n</i>-butyl)ammonium trifluoromethanesulfonate
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1652
_journal_page_last               1654
_journal_paper_doi               10.1107/S0108270193001544
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H36 F3 N O3 S'
_chemical_formula_weight         391.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           SHELXS76
_cell_angle_alpha                90.0
_cell_angle_beta                 114.67(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   15.531(4)
_cell_length_b                   18.136(6)
_cell_length_c                   16.895(4)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     4324(2)
_diffrn_measurement_device       'Stoe STADI-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5901
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       Block
_exptl_crystal_size_max          1.04
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.70
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.342
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     450
_refine_ls_number_reflns         3823
_refine_ls_R_factor_obs          0.0557
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^F + 0.000228F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0661
_reflns_number_observed          3823
_reflns_number_total             5901
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ha1038.cif
_cod_data_source_block           ha1038_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^F + 0.000228F^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^F +
0.000228F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        4324
_cod_database_code               2001396