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_4514279
_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 H114 O105 W19 Zn3'
_chemical_formula_weight         6240.25
_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                68.011(8)
_cell_angle_beta                 70.892(8)
_cell_angle_gamma                69.811(9)
_cell_formula_units_Z            1
_cell_length_a                   12.3498(13)
_cell_length_b                   13.2731(13)
_cell_length_c                   16.0314(11)
_cell_measurement_reflns_used    10965
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.75
_cell_volume                     2226.9(4)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10965
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.98
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    28.740
_exptl_absorpt_correction_T_max  0.134
_exptl_absorpt_correction_T_min  0.032
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2764
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.645
_refine_diff_density_min         -2.296
_refine_diff_density_rms         0.585
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         7170
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0913
_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^)+(0.0666P)^2^+97.6939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2351
_reflns_number_gt                4508
_reflns_number_total             7170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs7b01985_si_003.cif
_cod_data_source_block           CZJ-12
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4514279