(<i>Z</i>)-5-(2-Naphthylmethylene)-4-oxo-2-thioxo-1,3-thiazolidine-3-acetic Acid Dimethyl Sulfoxide Solvate
D.TranQui; P. Fresneau; M.Cussac; Acta Crystallographica Section C 54 (1998) 1501–1503; doi:10.1107/S0108270198004600

data_2007739
_publ_section_title
;
 (<i>Z</i>)-5-(2-Naphthylmethylene)-4-oxo-2-thioxo-1,3-thiazolidine-3-acetic
 Acid Dimethyl Sulfoxide Solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1501
_journal_page_last               1503
_journal_paper_doi               10.1107/S0108270198004600
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C16 H11 N O3 S2 , C2 H6 O S'
_chemical_formula_sum            'C18 H17 N O4 S3'
_chemical_formula_weight         407.51
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                81.23(5)
_cell_angle_beta                 98.52(5)
_cell_angle_gamma                104.46(5)
_cell_formula_units_Z            2
_cell_length_a                   7.320(5)
_cell_length_b                   8.307(5)
_cell_length_c                   16.399(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.2
_cell_measurement_theta_min      8.4
_cell_volume                     948.0(9)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (B. A. Frenz & Associates, 1979)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'Xtal\_GX (Hall & du Boulay, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '2\q/\w scan'
_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  0.047
_diffrn_reflns_av_sigmaI/netI    0.0111
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5099
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '90 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         .248
_refine_diff_density_min         -.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.974
_refine_ls_goodness_of_fit_obs   0.897
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2481
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.112
_refine_ls_restrained_S_obs      0.901
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_obs          0.0437
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0570P)^2^+1.0892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1370
_refine_ls_wR_factor_obs         0.1000
_reflns_number_observed          2122
_reflns_number_total             2549
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1359.cif
_cod_data_source_block           custo
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0570P)^2^+1.0892P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0570P)^2^+1.0892P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        947.9(9)
_cod_database_code               2007739