Synthesis and characterization of mixed-metal complexes of Ag/Cu and W/Mo and a complex of Ag with heterocyclic thione ligands.
Beheshti, Azizolla; Clegg, William; Dale, Sophie H.; Hyvadi, Reza; Hussaini, Farzanh; Dalton transactions (Cambridge, England : 2003)  (2007) 2949–2956; doi:10.1039/b702129a

data_7005421
_publ_section_title
;
 Synthesis and characterization of mixed-metal complexes of Ag/Cu and
 W/Mo and a complex of Ag with heterocyclic thione ligands.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2949
_journal_page_last               2956
_journal_paper_doi               10.1039/b702129a
_journal_year                    2007
_chemical_formula_moiety         'C5 H10 Ag I N2 S'
_chemical_formula_sum            'C5 H10 Ag I N2 S'
_chemical_formula_weight         364.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.035(1)
_cell_angle_beta                 107.816(1)
_cell_angle_gamma                90.096(1)
_cell_formula_units_Z            6
_cell_length_a                   8.6065(7)
_cell_length_b                   13.3546(11)
_cell_length_c                   13.7726(11)
_cell_measurement_reflns_used    10916
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.82
_cell_measurement_theta_min      2.50
_cell_volume                     1395.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10747
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.643
_exptl_absorpt_correction_T_max  0.173
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.48
_refine_diff_density_max         1.704
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.0023(2)
_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_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5412
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+9.6054P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                5065
_reflns_number_total             5412
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b702129a.txt
_cod_data_source_block           ab53_compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               7005421