Sodium trichloromethanesulfonate monohydrate
Damian, Emiliana; Eriksson, Lars; Sandström, Magnus; Acta Crystallographica Section C 62 (2006) m419–m420; doi:10.1107/S0108270106026448

data_2015531
_publ_section_title
;
 Sodium trichloromethanesulfonate monohydrate
;
_journal_coeditor_code           BC3009
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m419
_journal_page_last               m420
_journal_paper_doi               10.1107/S0108270106026448
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Na +, C Cl3 O3 S -, H2 O1'
_chemical_formula_moiety         'Na +, C Cl3 O3 S -, H2 O1'
_chemical_formula_sum            'C H2 Cl3 Na O4 S'
_chemical_formula_weight         239.43
_chemical_name_systematic
;
Sodium trichloromethanesulfonate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Manual editing of cif file from SHELXL-97'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.24(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.727(7)
_cell_length_b                   5.828(3)
_cell_length_c                   12.613(9)
_cell_measurement_reflns_used    221
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      3.5
_cell_volume                     767.6(9)
_computing_cell_refinement       'CELL in IPDS Software (Stoe & Cie, 1997)'
_computing_data_collection       'EXPOSE in IPDS Software (Stoe & Cie, 1997)'
_computing_data_reduction        'INTEGRATE in IPDS Software (Stoe & Cie, 1997)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.0999
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6794
_diffrn_reflns_theta_full        27.84
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         3.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.5787
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-RED; Stoe & Cie, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'pentagonal prism'
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0767P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                1312
_reflns_number_total             1805
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc3009.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2015531
_cod_database_fobs_code          2015531