Sodium 2-mercaptoethanesulfonate monohydrate (coenzyme M sodium salt monohydrate)
Mayr, Stefan; Günther, Detlef; Jaun, Bernhard; Schweizer, W. Bernd; Acta Crystallographica Section E 64 (2008) m1476–m1477; doi:10.1107/S1600536808031814

data_2219767
_publ_section_title
;
 Sodium 2-mercaptoethanesulfonate monohydrate (coenzyme M sodium salt
 monohydrate)
;
_journal_coeditor_code           BH2190
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1476
_journal_page_last               m1477
_journal_paper_doi               10.1107/S1600536808031814
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Na +, C2 H5 O3 S2 -, H2 O'
_chemical_formula_moiety         'Na +, C2 H5 O3 S2 -, H2 O'
_chemical_formula_sum            'C2 H7 Na O4 S2'
_chemical_formula_weight         182.192
_chemical_melting_point          473
_chemical_name_systematic
;
sodium 2-mercaptoethanesulfonate monohydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.4301(8)
_cell_length_b                   5.0324(2)
_cell_length_c                   6.1254(2)
_cell_measurement_reflns_used    5975
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.263
_cell_volume                     722.24(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek 2003)'
_computing_publication_material  '<i>maXus</i> (Mackay <i>et al.</i>, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      223
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1647
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             376.0
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.370
_refine_ls_abs_structure_details 'Flack (1983), 627 Friedel pairs'
_refine_ls_abs_structure_Flack   0.13(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1534
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0382
_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^)+ (0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                1263
_reflns_number_total             1534
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2190.cif
_cod_data_source_block           I
_cod_database_code               2219767
_cod_database_fobs_code          2219767