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_3000298
_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 H30 Cu3 Mo12 N20 O47 P'
_chemical_formula_weight         2723.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                83.4100(10)
_cell_angle_beta                 84.6350(10)
_cell_angle_gamma                61.3330(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6464(6)
_cell_length_b                   12.6737(5)
_cell_length_c                   23.6803(10)
_cell_measurement_reflns_used    11589
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      2.401
_cell_volume                     3304.9(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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0285
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55319
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.401
_exptl_absorpt_coefficient_mu    3.278
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.440
_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    2.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.977
_refine_diff_density_min         -1.692
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1058
_refine_ls_number_reflns         11589
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0085P)^2^+48.7890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1053
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11072
_reflns_number_total             11589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            POMCP3.cif
_cod_data_source_block           POMCP_3
_cod_depositor_comments
'Releasing structure 3000298 into public domain as published material.'
_cod_database_code               3000298
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.440
_shelx_estimated_absorpt_t_max   0.714
_shelx_res_checksum              86732
_shelx_hkl_checksum              42896