Bis(<i>N</i>,<i>N</i>'-dimethylthiourea-<i>S</i>)silver(I) Perchlorate and Tris(<i>N</i>,<i>N</i>'-dimethylthiourea-<i>S</i>)silver(I) Perchlorate
Pakawatchai, C.; Sivakumar, K.; Fun, H.-K.; Acta Crystallographica Section C 52 (1996) 1954–1957; doi:10.1107/S0108270196002971

data_2005279
_publ_section_title
;
 Bis(<i>N</i>,<i>N</i>'-dimethylthiourea-<i>S</i>)silver(I) Perchlorate
 and Tris(<i>N</i>,<i>N</i>'-dimethylthiourea-<i>S</i>)silver(I)
 Perchlorate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1954
_journal_page_last               1957
_journal_paper_doi               10.1107/S0108270196002971
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ag (C3 H8 N2 S)3] Cl O4'
_chemical_formula_sum            'C9 H24 Ag Cl N6 O4 S3'
_chemical_formula_weight         519.84
_chemical_name_systematic
;
Tris(N,N'-dimethylthiourea)silver(I) Perchlorate.
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.96(1)
_cell_angle_beta                 105.68(1)
_cell_angle_gamma                95.15(1)
_cell_formula_units_Z            2
_cell_length_a                   9.887(1)
_cell_length_b                   10.096(1)
_cell_length_c                   10.687(1)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      8
_cell_volume                     1021.99(18)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material
'SHELXL93. Geometrical calculations: PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5486
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular slab'
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.77
_refine_ls_extinction_coef       0.0479(17)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_restrained_S_obs      1.118
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_obs          0.0318
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0419P)^2^ + 0.5561P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0861
_refine_ls_wR_factor_obs         0.0844
_reflns_number_observed          4219
_reflns_number_total             4675
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1251.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1022.0(2)
_cod_database_code               2005279