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_4518504
_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            'C144 H86 Cl Ir3 N12 Ni6 O32'
_chemical_formula_weight         3460.55
_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                   31.7187(8)
_cell_length_b                   31.7187(8)
_cell_length_c                   16.8606(5)
_cell_measurement_reflns_used    9547
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.467
_cell_measurement_theta_min      2.225
_cell_volume                     14690.4(7)
_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 0.972
_diffrn_measured_fraction_theta_max 0.998
_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  0.1041
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            88328
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.224
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.391
_exptl_crystal_description       block
_exptl_crystal_F_000             1706
_refine_diff_density_max         3.210
_refine_diff_density_min         -4.636
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         4886
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0965
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1588P)^2^+19.7097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2792
_refine_ls_wR_factor_ref         0.2953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3636
_reflns_number_total             4886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c22276_si_001.cif
_cod_data_source_block           Ni-TCPP(Ir)
_cod_original_cell_volume        14690.4(9)
_cod_database_code               4518504
_shelxl_version_number           2014-3
_shelx_res_checksum              22513
_shelx_hkl_checksum              35897
_platon_squeeze_void_probe_radius 1.20