A Tris(pyrazolyl) η6-Arene Ligand That Selects Cu(I) over Cu(II)
Robert T. Stibrany; Chengmin Zhang; Thomas J. Emge; Harvey J. Schugar; Joseph A. Potenza; Spencer Knapp; Inorganic Chemistry 45 (2006) 9713–9720; doi:10.1021/ic060980+

data_4327310
_publ_contact_author
;
 Joseph A. Potenza
 Department of Chemistry and Chemical Biology
 Rutgers, The State University of New Jersey
 610 Taylor Road
 Piscataway, New Jersey 08854 USA 
;
_publ_contact_author_email       potenza@rutchem.rutgers.edu
_publ_contact_author_fax         '732 445 5312'
_publ_contact_author_phone       '732 445 2115'
_publ_section_title
;
 A Tris(pyrazolyl) \h6-Arene Ligand That Selects Cu(I) over Cu(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9713
_journal_page_last               9720
_journal_paper_doi               10.1021/ic060980+
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C36 H30 Ag N6, C F3 O3 S'
_chemical_formula_sum            'C37 H30 Ag F3 N6 O3 S'
_chemical_formula_weight         803.60
_chemical_name_common            '[Ag^I^(trif)]^.^0.5(C3 H6 O)^.^0.5(C4 H10 O)'
_chemical_name_systematic
; 
 [(1,3,5-Tris[2'-((pyrazol-1-yl)methyl)
phenyl]benzene)silver(I)](trifluoromethanesulfonate)
 ^.^ 0.5 acetone ^.^ 0.5 diethylether  
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.1505(4)
_cell_length_b                   13.1505(4)
_cell_length_c                   44.152(3)
_cell_measurement_reflns_used    941
_cell_measurement_temperature    223(1)
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      3.61
_cell_volume                     6612.5(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996), ORTEP32 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(1)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.0917
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            8131
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       prism
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_platon_squeeze_details
; 
 The structure was found to have regions near the triad axes, 
 which contained highly disordered acetone and diethylether 
 molecules.  Because these solvate species could not be 
 modeled effectively, the  the cations and anions were refined 
 with contributions  from the solvent molecules removed from 
 the diffraction data using the SQUEEZE algorithm in PLATON (
 Spek, 1990).  
;
_refine_diff_density_max         1.289
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0564
_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^)+(0.1227P)^2^+0.7475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                2149
_reflns_number_total             2476
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0609802Bsi20060919_023840_3.cif
_cod_data_source_block           Ag(4)(trif)
_cod_original_cell_volume        6612.5(6)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4327310