Poly[aqua[μ-4-(4-chlorophenyl)-2-thioxo-2,3-dihydrothiazol-3-olato]sodium(I)]
Hartung, Jens; Bachmann, Janina; Svoboda, Ingrid; Fuess, Hartmut; Acta Crystallographica Section E 64 (2008) m299–m299; doi:10.1107/S1600536807067736

data_2217660
_publ_section_title
Poly[aqua[\m-4-(4-chlorophenyl)-2-thioxo-2,3-dihydrothiazol-3-olato]sodium(I)]
_journal_coeditor_code           SJ2452
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m299
_journal_page_last               m299
_journal_paper_doi               10.1107/S1600536807067736
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Na (C9 H5 Cl N O S2) (H2 O)]'
_chemical_formula_moiety         'C9 H7 Cl N Na O2 S2'
_chemical_formula_sum            'C9 H7 Cl N Na O2 S2'
_chemical_formula_weight         283.72
_chemical_name_systematic
;
poly[aqua[\m-4-(4-chlorophenyl)-2-thioxo-2,3-dihydrothiazol-\
3-olato]sodium(I)]
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.264(5)
_cell_length_b                   4.1680(10)
_cell_length_c                   7.0970(10)
_cell_measurement_reflns_used    1313
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      23.064
_cell_measurement_theta_min      2.122
_cell_volume                     1161.4(4)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics
;
PLATON (Spek, 2003) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 8.4012
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur with Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using \w and \f
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5052
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.833
_refine_ls_abs_structure_details 'Flack (1983), 1009 Friedel pairs'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2288
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+10.6487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1729
_reflns_number_gt                1860
_reflns_number_total             2288
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2452.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_database_code               2217660
_cod_database_fobs_code          2217660