4-Fluoro-2-(phosphonomethyl)benzenesulfonic acid monohydrate
Adani, Fabrizio; Montoneri, Enzo; Squattrito, Philip J.; Acta Crystallographica Section C 56 (2000) 463–464; doi:10.1107/S0108270100000184

data_2010808
_publ_section_title
;
 4-Fluoro-2-(phosphonomethyl)benzenesulfonic acid monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              463
_journal_page_last               464
_journal_paper_doi               10.1107/S0108270100000184
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C7 H8 F O6 P S, H2 O'
_chemical_formula_sum            'C7 H10 F O7 P S'
_chemical_formula_weight         288.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                104.84(2)
_cell_angle_beta                 110.000(10)
_cell_angle_gamma                97.37(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4860(10)
_cell_length_b                   9.247(3)
_cell_length_c                   7.917(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.6
_cell_measurement_theta_min      19.7
_cell_volume                     548.1(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1991)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1983)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .021
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2051
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        -.90
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .460
_exptl_absorpt_correction_T_max  .955
_exptl_absorpt_correction_T_min  .908
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             296
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .10
_refine_diff_density_max         .40
_refine_diff_density_min         -.36
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       .0000007(2)
_refine_ls_extinction_method     Zachariasen_(1968)_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_ref   1.98
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1907
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .064
_reflns_number_gt                1907
_reflns_number_total             1909
_reflns_threshold_expression     I>0
_cod_data_source_file            fr1237.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 27 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        548.1(2)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C7 H10 F O7 P S '
_cod_database_code               2010808