X-Ray induced radiation damage in taurine: a combined X-ray diffraction and Raman study.
Beukes, J. A.; Mo, F.; van Beek, W.; Physical chemistry chemical physics : PCCP 9 (2007) 4709–4720; doi:10.1039/b703000b

data_7202842
_publ_section_title
;
 X-Ray induced radiation damage in taurine: a combined X-ray
 diffraction and Raman study.
;
_journal_issue                   33
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              4709
_journal_page_last               4720
_journal_paper_doi               10.1039/b703000b
_journal_volume                  9
_journal_year                    2007
_chemical_compound_source        Commercial
_chemical_formula_moiety         'C2 H7 N O3 S'
_chemical_formula_sum            'C2 H7 N O3 S'
_chemical_formula_weight         125.15
_chemical_melting_point          328
_chemical_name_common            '2-aminoethane sulfonic acid'
_chemical_name_systematic        '2-aminoethane sulfonic acid'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Thu May 18 11:12:32 2006'
;
_audit_creation_method
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.8 (release 17-03-2006 CrysAlis171 .NET)
(compiled Mar 17 2006,10:57:34)
and SHELXL-97 and manual editing
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2815(11)
_cell_length_b                   11.644(2)
_cell_length_c                   7.9276(16)
_cell_measurement_reflns_used    2110
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      24.6007
_cell_measurement_theta_min      4.3343
_cell_volume                     486.29(16)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.8 (release 17-03-2006 CrysAlis171 .NET)
(compiled Mar 17 2006,10:57:34)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.8 (release 17-03-2006 CrysAlis171 .NET)
(compiled Mar 17 2006,10:57:34)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.8 (release 17-03-2006 CrysAlis171 .NET)
(compiled Mar 17 2006,10:57:34)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      296(1)
_diffrn_detector_area_resol_mean 8.2896
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_details
;
1 omega -124.00 92.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -15.0000 0.0000 0.0000 0.0000 0.0000 216

2 omega -64.00 152.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 45.0000 0.0000 0.0000 0.0000 0.0000 216

;
_diffrn_measurement_device_type  'Oxford diffraction, KM 6, Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7256(1)
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7608
_diffrn_reflns_theta_full        43.17
_diffrn_reflns_theta_max         43.17
_diffrn_reflns_theta_min         3.57
_diffrn_source                   Synchrotron
_diffrn_source_type              ESRF
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.0
_exptl_absorpt_correction_T_min  0.0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             264
_exptl_crystal_recrystallization_method Water
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         3044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.0538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                2366
_reflns_number_total             3044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703000b.txt
_cod_data_source_block           fulltau2_3
_cod_original_cell_volume        486.29(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7202842