Nitroxyl radical-containing flexible porous coordination polymer for controllable size-aelective aerobic oxidation of alcohols.
Wang, Ping; Xue, Ziqian; Ken-Ichi, Otake; Kitagawa, Susumu; Chemical communications (Cambridge, England) 58 (2022) 9026–9029; doi:10.1039/d2cc02772k

data_7130649
_publ_section_title
;
 Nitroxyl radical-containing flexible porous coordination polymer for
 controllable size-aelective aerobic oxidation of alcohols.
;
_journal_issue                   64
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9026
_journal_page_last               9029
_journal_paper_doi               10.1039/d2cc02772k
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C86 H87 N8 O14 Zn2 + 15[C3 H6 O]'
_chemical_formula_sum            'C131 H177 N8 O29 Zn2'
_chemical_formula_weight         2458.66
_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-2018/1
_audit_update_record
;
2022-07-07 deposited with the CCDC.	2022-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.016(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.112(11)
_cell_length_b                   28.570(17)
_cell_length_c                   36.062(14)
_cell_measurement_reflns_used    893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      2.77
_cell_volume                     26314(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku 1/4-chi goniometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4128
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            29961
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        14.340
_diffrn_reflns_theta_max         15.548
_diffrn_reflns_theta_min         0.621
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    0.801
_exptl_crystal_description       block
_exptl_crystal_F_000             6648
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1080
_refine_ls_number_reflns         29961
_refine_ls_number_restraints     839
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0904
_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^)+(0.1894P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2673
_refine_ls_wR_factor_ref         0.2888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17188
_reflns_number_total             29961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02772k2.cif
_cod_data_source_block           DT-PCP-acetone
_cod_original_cell_volume        26314(22)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7130649
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              62412
_shelx_hkl_checksum              4882
_shelx_fab_checksum              94061