Novel complexes of silver(I) sulfate with 1-methylimidazole-2-thione: structures and vibrational spectroscopy.
Bowmaker, Graham A.; Pakawatchai, Chaveng; Saithong, Saowanit; Skelton, Brian W.; White, Allan H.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 6542–6550; doi:10.1039/c0dt00231c

data_7026140
_publ_section_title
;
 Novel complexes of silver(I) sulfate with 1-methylimidazole-2-thione:
 structures and vibrational spectroscopy.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6542
_journal_page_last               6550
_journal_paper_doi               10.1039/c0dt00231c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C32 H48 Ag6 N16 O12 S11, 9.5(H2 O)'
_chemical_formula_sum            'C32 H67 Ag6 N16 O21.5 S11'
_chemical_formula_weight         2019.9
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-12-14T21:57:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.3180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5850(10)
_cell_length_b                   18.3390(10)
_cell_length_c                   22.201(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      2.2
_cell_volume                     6948.7(8)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    ORTEPII
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            74064
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    2.063
_exptl_absorpt_correction_T_max  .914
_exptl_absorpt_correction_T_min  .574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4004
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.696
_refine_diff_density_min         -2.674
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         17500
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.071
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1406P)^2^+22.7863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.221
_refine_ls_wR_factor_ref         0.2388
_reflns_number_gt                12697
_reflns_number_total             17500
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0dt00231c.txt
_cod_data_source_block           agsoim
_cod_original_sg_symbol_Hall     -P_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_original_formula_sum        'C32 H67 Ag6 N16 O21.50 S11'
_cod_database_code               7026140