#------------------------------------------------------------------------------
#$Date: 2019-01-16 05:20:34 +0200 (Wed, 16 Jan 2019) $
#$Revision: 213102 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/28/2242802.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2242802
loop_
_publ_author_name
'Meundaeng, Natthaya'
'Rujiwatra, Apinpus'
'Prior, Timothy J.'
_publ_section_title
;
 Crystal structure of
 (1,3-thiazole-2-carboxylato-κN)(1,3-thiazole-2-carboxylic
 acid-κN)silver(I)
;
_journal_coeditor_code           NK2248
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              185
_journal_page_last               188
_journal_paper_doi               10.1107/S2056989019000124
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
;
[Ag (C4 H2 N O2 S) (C4 H3 N O2 S)]
;
_chemical_formula_moiety
;
C8 H5 Ag N2 O4 S2
;
_chemical_formula_sum            'C8 H5 Ag N2 O4 S2'
_chemical_formula_weight         365.13
_chemical_name_systematic
;
(1,3-Thiazole-2-carboxylato-κN)(1,3-thiazole-2-carboxylic
acid-κN)silver(I)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.303(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.8613(9)
_cell_length_b                   5.0180(6)
_cell_length_c                   18.278(3)
_cell_measurement_reflns_used    3235
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.2
_cell_measurement_theta_min      3.5
_cell_volume                     531.96(14)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
SORTAV (Blessing, 1995)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and CrystalMaker (Palmer,
2014)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3482
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.998
_diffrn_reflns_theta_min         3.513
_exptl_absorpt_coefficient_mu    2.289
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.280
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0208P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0437
_reflns_number_gt                1354
_reflns_number_total             1691
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nk2248sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        531.94(14)
_cod_database_code               2242802
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.598
_shelx_estimated_absorpt_t_max   0.803
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Ag Ag1 0.0000 0.5000 0.5000 0.02294(6) Uani d 1
S S1 0.39928(7) 0.66825(9) 0.30440(3) 0.01892(9) Uani d 1
O O2 0.3909(2) 0.1980(3) 0.47470(7) 0.0195(3) Uani d 1
H H2 0.4842 0.0819 0.4938 0.029 Uiso calc 0.5
O O1 0.6413(2) 0.2412(3) 0.39263(8) 0.0245(3) Uani d 1
N N1 0.1394(2) 0.6325(3) 0.40394(8) 0.0153(3) Uani d 1
C C4 0.1715(3) 0.8824(4) 0.30037(11) 0.0192(3) Uani d 1
H H4 0.1351(11) 1.009(4) 0.2649(10) 0.023 Uiso calc 1
C C3 0.0518(3) 0.8370(4) 0.35772(10) 0.0169(3) Uani d 1
H H3 -0.076(3) 0.934(2) 0.3650(2) 0.020 Uiso calc 1
C C2 0.3237(2) 0.5272(3) 0.38216(9) 0.0140(3) Uani d 1
C C1 0.4673(3) 0.3028(3) 0.41895(10) 0.0160(3) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle
N1 Ag1 N1 3_566 180.00(8)
C2 S1 C4 . 90.10(8)
C1 O2 H2 . 109.5
C2 N1 C3 . 111.27(14)
C2 N1 Ag1 . 123.33(12)
C3 N1 Ag1 . 125.39(10)
C3 C4 S1 . 110.35(14)
C3 C4 H4 . 124.8
S1 C4 H4 . 124.8
C4 C3 N1 . 114.09(14)
C4 C3 H3 . 123.0
N1 C3 H3 . 123.0
N1 C2 C1 . 126.61(14)
N1 C2 S1 . 114.18(13)
C1 C2 S1 . 119.21(11)
O1 C1 O2 . 127.78(16)
O1 C1 C2 . 117.10(15)
O2 C1 C2 . 115.12(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag1 N1 3_566 2.1463(14)
Ag1 N1 . 2.1463(14)
S1 C2 . 1.7026(17)
S1 C4 . 1.7071(18)
O2 C1 . 1.283(2)
O2 H2 . 0.8400
O1 C1 . 1.2280(19)
N1 C2 . 1.3151(19)
N1 C3 . 1.380(2)
C4 C3 . 1.362(2)
C4 H4 . 0.91(3)
C3 H3 . 0.92(2)
C2 C1 . 1.505(2)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H2 O2 3_656 0.84 1.65 2.470(3) 165.0
C3 H3 O1 1_465 0.92 2.37 3.280(2) 170.0
C4 H4 Cg 2 0.91(3) 2.901(15) 3.688(2) 145.6(10)

_cod_database_fobs_code 2242802
