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_4327308
_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         'C42 H42 N6'
_chemical_formula_sum            'C42 H42 N6'
_chemical_formula_weight         630.82
_chemical_name_common            5
_chemical_name_systematic
; 
 1,3,5-Tris[2'-((3,5-dimethylpyrazol-1-yl)methyl)
phenyl]benzene  
;
_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                   24.5701(11)
_cell_length_b                   24.5701(11)
_cell_length_c                   10.1453(8)
_cell_measurement_reflns_used    604
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.96
_cell_measurement_theta_min      4.45
_cell_volume                     5304.1(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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13576
_diffrn_reflns_theta_full        22.44
_diffrn_reflns_theta_max         22.44
_diffrn_reflns_theta_min         2.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.119
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0769
_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^)+(0.0324P)^2^+5.7391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                1253
_reflns_number_total             1530
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0609802Bsi20060919_023840_1.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4327308