Copper(I) Complexes of Tripodal Tris(imidazolyl) Ligands: Potential Mimics of the Cu(A) Site of Hydroxylase Enzymes
Lei Zhou; Douglas Powell; Kenneth M. Nicholas; Inorganic Chemistry 46 (2007) 2316–2321; doi:10.1021/ic061985+

data_4327220
_publ_contact_author
; 
   Prof. Kenneth M. Nicholas 
   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_phone       1(405)3253696
_publ_section_title
;
 Copper(I) Complexes of Tripodal Tris(imidazolyl) Ligands: Potential
 Mimics of the Cu(A) Site of Hydroxylase Enzymes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2316
_journal_page_last               2321
_journal_paper_doi               10.1021/ic061985+
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'C98 H80 Cu2 N12, 2(F6 P), 2(C H2 Cl2), 2(C4 H10 O)'
_chemical_formula_sum            'C108 H104 Cl4 Cu2 F12 N12 O2 P2'
_chemical_formula_weight         2160.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.390(2)
_cell_angle_beta                 65.275(2)
_cell_angle_gamma                74.127(2)
_cell_formula_units_Z            1
_cell_length_a                   14.2688(18)
_cell_length_b                   14.3040(18)
_cell_length_c                   14.8469(19)
_cell_measurement_reflns_used    8715
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.37
_cell_volume                     2484.3(5)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19371
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.9321
_exptl_absorpt_correction_T_min  0.7860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       prism
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.063
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0823
_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^)+(0.1800P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2438
_refine_ls_wR_factor_ref         0.2652
_reflns_number_gt                6717
_reflns_number_total             9635
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0619852Bsi20061016_034430.cif
_cod_data_source_block           06157
_cod_database_code               4327220