Sodium <i>N</i>-chloro-2-methylbenzenesulfonamidate sesquihydrate
Gowda, B. Thimme; Foro, Sabine; Fuess, Hartmut; Acta Crystallographica Section E 65 (2009) m700–; doi:10.1107/S1600536809019989

data_2222166
_publ_section_title
;
 Sodium <i>N</i>-chloro-2-methylbenzenesulfonamidate sesquihydrate
;
_journal_coeditor_code           TK2451
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m700
_journal_paper_doi               10.1107/S1600536809019989
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Na +, C7 H7 Cl1 N1 O2 S1 -, 1.5H2 O1'
_chemical_formula_moiety         'Na +, C7 H7 Cl1 N1 O2 S1 -, 1.5(H2 O1)'
_chemical_formula_sum            'C7 H10 Cl N Na O3.5 S'
_chemical_formula_weight         254.66
_chemical_name_systematic
;
Sodium <i>N</i>-chloro-2-methylbenzenesulfonamidate sesquihydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 100.350(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0110(10)
_cell_length_b                   6.6434(6)
_cell_length_c                   14.4470(10)
_cell_measurement_reflns_used    3049
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     1039.61(15)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2004)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with a Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using \w and \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  0.018
_diffrn_reflns_av_sigmaI/netI    0.015
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3268
_diffrn_reflns_theta_full        25.3
_diffrn_reflns_theta_max         25.3
_diffrn_reflns_theta_min         2.9
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_details 'Flack (1983), 617 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1657
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.023
_refine_ls_R_factor_gt           0.023
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.041P)^2^+0.5427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.060
_refine_ls_wR_factor_ref         0.061
_reflns_number_gt                1613
_reflns_number_total             1657
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2451.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-05-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C14 H20 Cl2 N2 Na2 O7 S2'
_cod_original_formula_weight         509.32
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2222166
_cod_database_fobs_code          2222166