Imidazole Substituent Effects on Oxidative Reactivity of Tripodal(imid)2(thioether)CuI Complexes
Lei Zhou; Kenneth M. Nicholas; Inorganic Chemistry 47 (2008) 4356–4367; doi:10.1021/ic800007t

data_4304908
_publ_contact_author_address
; 
   Department of Chemistry and Biochemistry 
   University of Oklahoma 
   620 Parrington Oval, room 208 
   Norman, OK  73019-3051  USA 
;
_publ_contact_author_email       knicholas@ou.edu
_publ_contact_author_fax         1(405)3256111
_publ_contact_author_name        'Prof. Kenneth M. Nicholas'
_publ_contact_author_phone       1(405)3253696
_publ_section_title
;
Imidazole Substituent Effects on Oxidative Reactivity of
Tripodal(imid)2(thioether)CuI Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4356
_journal_page_last               4367
_journal_paper_doi               10.1021/ic800007t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C48 H54 Cu2 N8 O4 S2, 2(F6 P)'
_chemical_formula_sum            'C48 H54 Cu2 F12 N8 O4 P2 S2'
_chemical_formula_weight         1288.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 118.276(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.615(6)
_cell_length_b                   13.416(4)
_cell_length_c                   11.190(3)
_cell_measurement_reflns_used    4662
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.22
_cell_volume                     2725.5(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       '\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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10781
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         2786
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0800P)^2^+1.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                2254
_reflns_number_total             2786
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            ic800007t_si_002.cif
_cod_data_source_block           07045
_cod_database_code               4304908