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_4115870
_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 H39 Cl2 N6 O12 P Zn2'
_chemical_formula_weight         980.34
_chemical_name_common            '[Zn2(OH)(Ph2PO2)(BPAN)](ClO4)2 (5.H2O).'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.5570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6962(6)
_cell_length_b                   14.7253(7)
_cell_length_c                   20.2001(9)
_cell_measurement_temperature    188(2)
_cell_volume                     4144.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17102
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.393
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             2008
_refine_diff_density_max         1.208
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.650
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         5422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.650
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.126
_refine_ls_shift/su_mean         0.007
_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          0.2141
_refine_ls_wR_factor_ref         0.2237
_reflns_number_gt                4108
_reflns_number_total             5422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja993125g_5.cif
_cod_data_source_block           '[Zn2(OH)(Ph2PO2)(BPAN)](ClO4)2'
_cod_database_code               4115870