Crystal structure of (1,3-thiazole-2-carboxylato-κ<i>N</i>)(1,3-thiazole-2-carboxylic acid-κ<i>N</i>)silver(I)
Meundaeng, Natthaya; Rujiwatra, Apinpus; Prior, Timothy J.; Acta Crystallographica Section E 75 (2019) 185–188; doi:10.1107/S2056989019000124

data_2242802
_publ_section_title
;
 Crystal structure of
 (1,3-thiazole-2-carboxylato-\k<i>N</i>)(1,3-thiazole-2-carboxylic
 acid-\k<i>N</i>)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-\k<i>N</i>)(1,3-thiazole-2-carboxylic
acid-\k<i>N</i>)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
;
<i>SHELXL2014/7</i> (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       \w-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/[\s^2^(Fo^2^)+(0.0208P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            nk2248sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        531.94(14)
_cod_database_code               2242802
_cod_database_fobs_code          2242802
_shelx_estimated_absorpt_t_min   0.598
_shelx_estimated_absorpt_t_max   0.803
_shelx_hkl_checksum              5353
_shelx_res_checksum              21442