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_7025520
_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         'C3 H12 Ag2 Br2 N6 S3'
_chemical_formula_sum            'C3 H12 Ag2 Br2 N6 S3'
_chemical_formula_weight         603.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-08-17T13:42:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.291(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1332(3)
_cell_length_b                   8.2724(4)
_cell_length_c                   20.9190(14)
_cell_measurement_reflns_used    1993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9686
_cell_measurement_theta_min      2.9114
_cell_volume                     712.20(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_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 16.0009
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0090292382
_diffrn_orient_matrix_UB_12      -0.0326235973
_diffrn_orient_matrix_UB_13      0.1481769492
_diffrn_orient_matrix_UB_21      0.0014448057
_diffrn_orient_matrix_UB_22      -0.0791719842
_diffrn_orient_matrix_UB_23      -0.0652761392
_diffrn_orient_matrix_UB_31      0.0327971769
_diffrn_orient_matrix_UB_32      -0.0056248242
_diffrn_orient_matrix_UB_33      0.0601608858
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5042
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    8.783
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.576
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                1323
_reflns_number_total             1745
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c001398f.txt
_cod_data_source_block           gb0939
_cod_original_sg_symbol_Hall     -P_2yc
_cod_database_code               7025520