Vanadium(V<sup>IV</sup>)-Porphyrin-Based Metal-Organic Frameworks for Synergistic Bimetallic Activation of Inert C(sp<sup>3</sup>)-H Bonds.
Wang, Yefei; Zhao, Liang; Ji, Guanfeng; He, Cheng; Liu, Songtao; Duan, Chunying; ACS applied materials & interfaces 14 (2022) 2794–2804; doi:10.1021/acsami.1c20420

data_4519275
_publ_section_title
;
 Vanadium(V<sup>IV</sup>)-Porphyrin-Based Metal-Organic Frameworks for
 Synergistic Bimetallic Activation of Inert C(sp<sup>3</sup>)-H Bonds.
;
_journal_issue                   2
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              2794
_journal_page_last               2804
_journal_paper_doi               10.1021/acsami.1c20420
_journal_volume                  14
_journal_year                    2022
_chemical_formula_sum            'C48 H24 Mn2 N4 O11.67 V'
_chemical_formula_weight         1004.20
_space_group_crystal_system      hexagonal
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_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
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_cell_angle_gamma                120
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_cell_length_b                   32.603(12)
_cell_length_c                   16.679(8)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.44
_cell_volume                     15354(11)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2454
_diffrn_reflns_av_unetI/netI     0.1327
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            88718
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.266
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    0.326
_exptl_crystal_description       block
_exptl_crystal_F_000             1519
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5098
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.433
_refine_ls_R_factor_all          0.1975
_refine_ls_R_factor_gt           0.1362
_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^)+(0.0500P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2987
_refine_ls_wR_factor_ref         0.3123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1567
_reflns_number_total             5098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c20420_si_002.cif
_cod_data_source_block           Mn-TCPP(V)
_cod_original_cell_volume        15354(14)
_cod_database_code               4519275
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.982
_shelxl_version_number           2014-3
_shelx_res_checksum              11059
_shelx_hkl_checksum              11454
_shelx_fab_checksum              83463