Functionalized Thiosemicarbazone Clusters of Copper(I) and Silver(I)
Laura J. Ashfield; Andrew R. Cowley; Jonathan R. Dilworth; Paul S. Donnelly; Inorganic Chemistry 43 (2004) 4121–4123; doi:10.1021/ic035451+

data_4327379
_publ_contact_author_address
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Inorganic Chemistry Laboratory 
University of Oxford
South Parks Road                        
Oxford OX1 3QR, UK                      
;
_publ_contact_author_name        'Dilworth, Jonathan R.'
_publ_section_title
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 Functionalized Thiosemicarbazone Clusters of Copper(I) and Silver(I)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4121
_journal_page_last               4123
_journal_paper_doi               10.1021/ic035451+
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_moiety
' C48 H48 Cu6 N18 O6 S6, C4 H10 O, 6(C3 H7 N O)'
_chemical_formula_sum            'C70 H100 Cu6 N24 O13 S6'
_chemical_formula_weight         2059.35
_chemical_name_systematic
;                                                            
?                                                            
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   20.1483(5)
_cell_length_b                   20.1483(5)
_cell_length_c                   19.0249(5)
_cell_measurement_reflns_used    15927
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     6688.5(3)
_computing_cell_refinement
;                                                            
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)         
;
_computing_data_collection
;                                                            
KappaCCD software 'Collect' (Nonius, 2000)                   
;
_computing_data_reduction
;                                                            
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)         
;
_computing_publication_material
;                                                            
CRYSTALS (Watkin et al, 2001)                                
;
_computing_structure_refinement
;                                                            
CRYSTALS (Watkin et al, 2001)                                
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;                                                            
Nonius KappaCCD                                              
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15927
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         5.14
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' pale yellow '
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             3192.987
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0684
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2269
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.048514
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin , 1979)
0.639    0.377    0.379   
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0416
_reflns_limit_h_max              12
_reflns_limit_h_min              -26
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                2269
_reflns_number_total             3379
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            ic0354512Bsi20031218_101248_2.cif
_cod_data_source_block           Compound_1
_cod_original_sg_symbol_H-M      'R -3 '
_cod_original_formula_sum        ' C70 H100 Cu6 N24 O13 S6 '
_cod_database_code               4327379