Ir-Porphyrin-Based Metal-Organic Framework as a Dual Metallo- and Photocatalyst for Inert Alkyl C(sp<sup>3</sup>)<b>-</b>H Bond Activation and Direct Functionalization.
Wang, Yefei; Zhou, Zhen; Zhao, Liang; He, Cheng; Sun, Wenlong; Duan, Chunying; ACS applied materials & interfaces  (2021) –; doi:10.1021/acsami.0c22276

data_4518503
_publ_section_title
;
 Ir-Porphyrin-Based Metal-Organic Framework as a Dual Metallo- and
 Photocatalyst for Inert Alkyl C(sp<sup>3</sup>)<b>-</b>H Bond Activation
 and Direct Functionalization.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c22276
_journal_year                    2021
_chemical_formula_sum            'C174 H167 Cl Ir3 N18 Ni6 O56'
_chemical_formula_weight         4370.56
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   31.670(4)
_cell_length_b                   31.670(4)
_cell_length_c                   16.727(4)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.593
_cell_measurement_theta_min      2.311
_cell_volume                     14529(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1477
_diffrn_reflns_av_unetI/netI     0.2843
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            79422
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.311
_exptl_absorpt_coefficient_mu    0.906
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.500
_exptl_crystal_description       block
_exptl_crystal_F_000             2201
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.938
_refine_diff_density_min         -3.034
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         4792
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.2133
_refine_ls_R_factor_gt           0.1399
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2936
_refine_ls_wR_factor_ref         0.3241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1534
_reflns_number_total             4792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c22276_si_002.cif
_cod_data_source_block           Ni-TCPP(Ir)@carbene
_cod_original_cell_volume        14529(5)
_cod_database_code               4518503
_shelx_estimated_absorpt_t_min   0.840
_shelx_estimated_absorpt_t_max   0.915
_shelxl_version_number           2014-3
_shelx_res_checksum              27428
_shelx_hkl_checksum              1834
_platon_squeeze_void_probe_radius 1.20