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_4329053
_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            'C40 H46 Ho2 N8 O55 P W12'
_chemical_formula_weight         4085.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 105.998(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.319(6)
_cell_length_b                   17.529(5)
_cell_length_c                   11.725(4)
_cell_measurement_reflns_used    2905
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.19
_cell_volume                     3817(2)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9043
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    20.176
_exptl_absorpt_correction_T_max  0.1072
_exptl_absorpt_correction_T_min  0.0705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    3.555
_exptl_crystal_description       block
_exptl_crystal_F_000             3636
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.206
_refine_diff_density_min         -4.357
_refine_diff_density_rms         0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3420
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.1090
_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^)+(0.2017P)^2^+2002.9674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3407
_refine_ls_wR_factor_ref         0.3474
_reflns_number_gt                2930
_reflns_number_total             3420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202685e_si_004.cif
_cod_data_source_block           1
_cod_database_code               4329053