Structure of bis(triethylammonium) phenylphosphonatosulfate
Izumi, M.; Ichikawa, K.; Suzuki, M.; Tanaka, I.; Acta Crystallographica Section C 49 (1993) 2119–2121; doi:10.1107/S0108270193004688

data_2001163
_publ_section_title
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 Structure of bis(triethylammonium) phenylphosphonatosulfate
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2119
_journal_page_last               2121
_journal_paper_doi               10.1107/S0108270193004688
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '[N H(C2 H5)3]2[C6 H5 O7 P S]'
_chemical_formula_sum            'C18 H37 N2 O7 P S'
_chemical_formula_weight         456.53
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                103.91(6)
_cell_angle_beta                 90.65(7)
_cell_angle_gamma                99.98(5)
_cell_formula_units_Z            2
_cell_length_a                   14.251(7)
_cell_length_b                   10.062(9)
_cell_length_c                   8.691(9)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    293
_cell_volume                     1189.5(18)
_diffrn_measurement_device       'MAC science DIP100'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9378
_diffrn_reflns_theta_max         25.3
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.76
_refine_ls_goodness_of_fit_obs   2.0188
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4075
_refine_ls_R_factor_obs          0.0831
_refine_ls_shift/esd_max         0.022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0831
_reflns_number_observed          4075
_reflns_number_total             4347
_reflns_observed_criterion       '[I>0]'
_cod_data_source_file            oh1022.cif
_cod_data_source_block           oh1022_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1190.1
_cod_database_code               2001163