Crystal Structures of a Family of Silver Cyanide Complexes of Thiourea and Substituted Thioureas
Fred B. Stocker; Doyle Britton; Victor G. Young; Inorganic Chemistry 39 (2000) 3479–3484; doi:10.1021/ic990859l

data_4321219
_publ_section_title
;
 Crystal Structures of a Family of Silver Cyanide Complexes of Thiourea
 and Substituted Thioureas
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3479
_journal_page_last               3484
_journal_paper_doi               10.1021/ic990859l
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        synthesis
_chemical_formula_sum            'C6 H12 Ag N3 S'
_chemical_formula_weight         266.12
_chemical_name_systematic
;
 silver(I) cyanide tetramethylthiourea complex 1/1
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.823(6)
_cell_length_b                   10.209(2)
_cell_length_c                   10.362(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      16
_cell_volume                     933.3(7)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'ASTRO (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1996)'
_diffrn_ambient_temperature      297(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'omega-two theta scans'
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3002
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        'lss than 1%'
_diffrn_standards_interval_time  '6000 sec'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.326
_exptl_absorpt_correction_T_max  0.56
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   'psi scans'
_exptl_absorpt_process_details   'North, et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.695
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_coef       0.0697(22)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.082
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.020
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+1.0100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.089
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          2189
_reflns_number_total             2714
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990859l_5.cif
_cod_data_source_block           (4)AgCN(tmtu)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+1.0100P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+1.0100P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321219