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_3000296
_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            'C36 H35 Cu6 Mo12 N30 O44 P'
_chemical_formula_weight         3155.43
_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                100.178(2)
_cell_angle_beta                 98.500(2)
_cell_angle_gamma                113.1483(17)
_cell_formula_units_Z            1
_cell_length_a                   11.9921(9)
_cell_length_b                   12.3662(10)
_cell_length_c                   13.9160(11)
_cell_measurement_reflns_used    6108
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      2.510
_cell_volume                     1813.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SMART'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0459
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16652
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.510
_exptl_absorpt_coefficient_mu    3.858
_exptl_absorpt_correction_T_max  0.499
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    2.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       FLAKE
_exptl_crystal_F_000             1506
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.192
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         6108
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0366P)^2^+11.8578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4551
_reflns_number_total             6108
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            POMCP1.cif
_cod_data_source_block           POMCP_1
_cod_depositor_comments
'Releasing structure 3000296 into public domain as published material.'
_cod_database_code               3000296
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.381
_shelx_estimated_absorpt_t_max   0.544
_shelx_res_checksum              26686
_shelx_hkl_checksum              22750