Modeling Carboxylate-Bridged Dinuclear Active Sites in Metalloenzymes Using a Novel Naphthyridine-Based Dinucleating Ligand
Chuan He; Stephen J. Lippard; Journal of the American Chemical Society 122 (2000) 184–185; doi:10.1021/ja993125g

data_4115867
_publ_section_title
;
 Modeling Carboxylate-Bridged Dinuclear Active Sites in Metalloenzymes
 Using a Novel Naphthyridine-Based Dinucleating Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              184
_journal_page_last               185
_journal_paper_doi               10.1021/ja993125g
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C36 H37 Cl2 Cu2 N6 O13 P'
_chemical_formula_weight         990.67
_chemical_name_common            '[Cu2(OH){(PhO)2PO2}(BPAN)](ClO4)2 (2).'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.3905(4)
_cell_length_b                   14.6381(3)
_cell_length_c                   25.4813(2)
_cell_measurement_temperature    188(2)
_cell_volume                     7978.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            48117
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       Needle
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.127
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                6316
_reflns_number_total             9516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja993125g_2.cif
_cod_data_source_block           '[Cu2(OH){(PhO)2PO2}(BPAN)](ClO4)2'
_cod_database_code               4115867