(3<i>R</i>,5<i>R</i>)-Tetrahydro-2<i>H</i>-1,4-thiazine-3,5-dicarboxylic acid monohydrate
Portalone, G.; Cassetta, A.; Pagani Zecchini, G.; Torrini, I.; Acta Crystallographica Section C 49 (1993) 976–978; doi:10.1107/S0108270192011181

data_2001718
_publ_section_title
;
 (3<i>R</i>,5<i>R</i>)-Tetrahydro-2<i>H</i>-1,4-thiazine-3,5-dicarboxylic
 acid monohydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              976
_journal_page_last               978
_journal_paper_doi               10.1107/S0108270192011181
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C6 H11 N O5 S'
_chemical_formula_weight         209.22
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'Cromer & Mann (1968)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.1040(10)
_cell_length_b                   8.933(3)
_cell_length_c                   16.062(3)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293
_cell_measurement_theta_max      55
_cell_measurement_theta_min      42
_cell_volume                     875.8(4)
_diffrn_measurement_device       'Syntex P21'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2450
_diffrn_reflns_theta_max         69
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.20
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      1.586
_exptl_crystal_description       Tablets
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.1
_refine_diff_density_min         -0.1
_refine_ls_goodness_of_fit_obs   0.214
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     118
_refine_ls_number_reflns         940
_refine_ls_R_factor_obs          0.0511
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[2.592+F+0.031F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0690
_reflns_number_observed          940
_reflns_number_total             950
_reflns_observed_criterion       F>3\sF
_cod_data_source_file            he1003.cif
_cod_data_source_block           he1003_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[2.592+F+0.031F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[2.592+F+0.031F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        875.84(2)
_cod_database_code               2001718