Highly Efficient Synthesis of p-Benzoquinones Catalyzed by Robust Two-Dimensional POM-Based Coordination Polymers
Shenzhen Chang; To be published in ACS Applied Materials & Interfaces 13 (2021) XXXX–; doi:

data_3000299
_publ_section_title
;
 Highly Efficient Synthesis of p-Benzoquinones Catalyzed by Robust
 Two-Dimensional POM-Based Coordination Polymers
;
_journal_name_full
'To be published in ACS Applied Materials & Interfaces'
_journal_page_first              XXXX
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C24 H33 Cu3 N20 O48 P W12'
_chemical_formula_weight         3797.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 98.915(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.637(2)
_cell_length_b                   13.9114(14)
_cell_length_c                   20.363(3)
_cell_measurement_reflns_used    5572
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      2.550
_cell_volume                     6335.1(13)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0339
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22285
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.550
_exptl_absorpt_coefficient_mu    22.819
_exptl_absorpt_correction_T_max  0.010
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6764
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.670
_refine_diff_density_min         -3.437
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         5572
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0154P)^2^+408.2391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5123
_reflns_number_total             5572
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            POMCP4.cif
_cod_data_source_block           POMCP_4
_cod_depositor_comments
'Releasing structure 3000299 into public domain as published material.'
_cod_original_cell_volume        6335.1(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               3000299
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.058
_shelx_estimated_absorpt_t_max   0.092
_shelx_res_checksum              69181
_shelx_hkl_checksum              2729