Synthesis and structural characterization of mixed-metal complexes of Cu(I) with MOS3 cores (M = Mo, W) and of an unusual polymeric AgI/mercaptoimidazole complex with five different Ag(I) coordination environments.
Beheshti, Azizollah; Clegg, William; Khorramdin, Rahman; Nobakht, Valiollah; Russo, Luca; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2815–2821; doi:10.1039/c0dt01195a

data_7015111
_publ_section_title
;
 Synthesis and structural characterization of mixed-metal complexes of
 Cu(I) with MOS3 cores (M = Mo, W) and of an unusual polymeric
 AgI/mercaptoimidazole complex with five different Ag(I) coordination
 environments.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2815
_journal_page_last               2821
_journal_paper_doi               10.1039/c0dt01195a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C15 H30 Cu3 I Mo N6 O S6,0.5 C2 H6 O'
_chemical_formula_sum            'C16.5 H33 Cu3 I Mo N6 O1.5 S6'
_chemical_formula_weight         945.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   13.019(2)
_cell_length_b                   13.019(2)
_cell_length_c                   63.286(10)
_cell_measurement_reflns_used    6500
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.21
_cell_volume                     9290(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 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1761
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.854
_exptl_absorpt_correction_T_max  0.528
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5568
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
SQUEEZE used to remove a molecule of disordered solvent acetone which
was lying on a three-fold axis.
;
_refine_diff_density_max         1.088
_refine_diff_density_min         -3.762
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1492P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2140
_refine_ls_wR_factor_ref         0.2274
_reflns_number_gt                1228
_reflns_number_total             1761
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0dt01195a.txt
_cod_data_source_block           ab65_compound1
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7015111