Multiunit Catalysts with Synergistic Reactivity: Three-Dimensional Polyoxometalate-Based Coordination Polymers for Highly Efficient Synthesis of Functionalized <i>p</i>-Benzoquinones.
Chang, Shenzhen; An, Haiyan; Chen, Yanhong; Hou, Yujiao; Zhang, Jie; Zhu, Qingshan; ACS applied materials & interfaces 11 (2019) 37908–37919; doi:10.1021/acsami.9b14928

data_4514464
_publ_section_title
;
 Multiunit Catalysts with Synergistic Reactivity: Three-Dimensional
 Polyoxometalate-Based Coordination Polymers for Highly Efficient
 Synthesis of Functionalized <i>p</i>-Benzoquinones.
;
_journal_issue                   41
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              37908
_journal_page_last               37919
_journal_paper_doi               10.1021/acsami.9b14928
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C36 H45 Cl2 Cu4 N28 O50 P W12'
_chemical_formula_weight         4232.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.2120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8516(2)
_cell_length_b                   12.9946(3)
_cell_length_c                   27.6264(7)
_cell_measurement_reflns_used    6653
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      1.736
_cell_volume                     3845.42(15)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21403
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.736
_exptl_absorpt_coefficient_mu    19.155
_exptl_absorpt_correction_T_max  0.420
_exptl_absorpt_correction_T_min  0.327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    3.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3820
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.694
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.282
_refine_ls_extinction_coef       0.000064(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         6653
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0139P)^2^+153.9762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5751
_reflns_number_total             6653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b14928_si_002.cif
_cod_data_source_block           1
_cod_database_code               4514464
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              91455
_shelx_hkl_checksum              48944