Structural Transformation of Porous Polyoxometalate Frameworks and Highly Efficient Biomimetic Aerobic Oxidation of Aliphatic Alcohols
Zhao, Min; Zhang, Xian-Wei; Wu, Chuan-De; ACS Catalysis 7 (2017) 6573–; doi:10.1021/acscatal.7b01985

data_4514278
_publ_section_title
;
 Structural Transformation of Porous Polyoxometalate Frameworks and Highly
 Efficient Biomimetic Aerobic Oxidation of Aliphatic Alcohols
;
_journal_issue                   10
_journal_name_full               'ACS Catalysis'
_journal_page_first              6573
_journal_paper_doi               10.1021/acscatal.7b01985
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'Cu2 Gd4 H104 O120 W19 Zn3'
_chemical_formula_weight         6470.17
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.749(2)
_cell_angle_beta                 101.863(2)
_cell_angle_gamma                113.393(2)
_cell_formula_units_Z            2
_cell_length_a                   16.3885(3)
_cell_length_b                   16.5970(3)
_cell_length_c                   21.2038(5)
_cell_measurement_reflns_used    84367
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.75
_cell_volume                     5139.8(2)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_molecular_graphics    'Diamond 3.1a (Brandenburg, 2005)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            84367
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.75
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    24.923
_exptl_absorpt_correction_T_max  0.106
_exptl_absorpt_correction_T_min  0.039
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5748
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.101
_refine_diff_density_min         -2.781
_refine_diff_density_rms         0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1363
_refine_ls_number_reflns         20996
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0415P)^2^+34.4070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                15914
_reflns_number_total             20996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs7b01985_si_002.cif
_cod_data_source_block           CZJ-11
_cod_original_cell_volume        5139.77(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4514278