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_4327222
_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         'C54 H49 Cu N7, (P F6), 1.5(C4 H10 O)'
_chemical_formula_sum            'C60 H64 Cu F6 N7 O1.5 P'
_chemical_formula_weight         1115.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.987(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.141(5)
_cell_length_b                   19.367(7)
_cell_length_c                   40.820(15)
_cell_measurement_reflns_used    6474
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.26
_cell_volume                     11954(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  '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  0.0947
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            41918
_diffrn_reflns_theta_full        18.85
_diffrn_reflns_theta_max         18.85
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_correction_T_min  0.8211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       needle
_exptl_crystal_F_000             4664
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1370
_refine_ls_number_reflns         9396
_refine_ls_number_restraints     6238
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.1005
_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^)+(0.1340P)^2^+102.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2495
_refine_ls_wR_factor_ref         0.2648
_reflns_number_gt                6594
_reflns_number_total             9396
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0619852Bsi20061016_034544.cif
_cod_data_source_block           06131
_cod_original_formula_sum        'C60 H64 Cu F6 N7 O1.50 P'
_cod_database_code               4327222