Structural and spectroscopic studies of some adducts of silver(I) halides with thiourea and N-ethyl substituted thioureas.
Bowmaker, Graham A.; Pakawatchai, Chaveng; Saithong, Saowanit; Skelton, Brian W.; White, Allan H.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 4391–4404; doi:10.1039/c001398f

data_7025525
_publ_section_title
;
 Structural and spectroscopic studies of some adducts of silver(I) halides
 with thiourea and N-ethyl substituted thioureas.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4391
_journal_page_last               4404
_journal_paper_doi               10.1039/c001398f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'C6 H24 Ag2 N12 S6, 2(C H4 N2 S), 2(H2 O), 2(Br)'
_chemical_formula_sum            'C8 H36 Ag2 Br2 N16 O2 S8'
_chemical_formula_weight         1020.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-11-17T15:06:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.684(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.26580(10)
_cell_length_b                   11.0737(2)
_cell_length_c                   24.9169(4)
_cell_measurement_reflns_used    15542
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.1653
_cell_measurement_theta_min      3.5209
_cell_volume                     1723.10(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Oxford Diffraction Gemini, Ruby,'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0539442332
_diffrn_orient_matrix_UB_12      -0.0443087462
_diffrn_orient_matrix_UB_13      -0.0165968558
_diffrn_orient_matrix_UB_21      -0.007102939
_diffrn_orient_matrix_UB_22      0.0411579568
_diffrn_orient_matrix_UB_23      -0.0218855762
_diffrn_orient_matrix_UB_31      0.0995936046
_diffrn_orient_matrix_UB_32      -0.0210847778
_diffrn_orient_matrix_UB_33      -0.0078745281
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            35235
_diffrn_reflns_theta_full        36.75
_diffrn_reflns_theta_max         37.28
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    3.978
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.62
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         8699
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0232P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                6196
_reflns_number_total             8699
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c001398f.txt
_cod_data_source_block           gb0952
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_database_code               7025525