Metal-Organic Frameworks with Phosphotungstate Incorporated for Hydrolytic Cleavage of a DNA-Model Phosphodiester
Qiuxia Han; Lejie Zhang; Cheng He; Jiangyang Niu; Chunying Duan; Inorganic Chemistry 51 (2012) 5118–5127; doi:10.1021/ic202685e

data_4329052
_publ_section_title
;
 Metal-Organic Frameworks with Phosphotungstate Incorporated for
 Hydrolytic Cleavage of a DNA-Model Phosphodiester
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5118
_journal_page_last               5127
_journal_paper_doi               10.1021/ic202685e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C70 H56 N14 O97 P2 W24 Zn3'
_chemical_formula_weight         7315.74
_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                97.541(2)
_cell_angle_beta                 91.323(2)
_cell_angle_gamma                97.644(2)
_cell_formula_units_Z            1
_cell_length_a                   12.5305(4)
_cell_length_b                   16.1251(5)
_cell_length_c                   16.4694(5)
_cell_measurement_reflns_used    8084
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.475
_cell_measurement_theta_min      2.425
_cell_volume                     3266.85(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32492
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    21.705
_exptl_absorpt_correction_T_max  0.0921
_exptl_absorpt_correction_T_min  0.0706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    3.719
_exptl_crystal_description       Block
_exptl_crystal_F_000             3246
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.579
_refine_diff_density_min         -3.009
_refine_diff_density_rms         0.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         11428
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+720.5928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2102
_reflns_number_gt                10886
_reflns_number_total             11428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202685e_si_003.cif
_cod_data_source_block           1
_cod_database_code               4329052