Photocatalytic C-H Activation with Alcohol as a Hydrogen Atom Transfer Agent in a 9-Fluorenone Based Metal-Organic Framework.
Wang, Zhonghe; Zeng, Le; He, Cheng; Duan, Chunying; ACS applied materials & interfaces  (2021) –; doi:10.1021/acsami.1c03098

data_4518741
_publ_section_title
;
 Photocatalytic C-H Activation with Alcohol as a Hydrogen Atom Transfer
 Agent in a 9-Fluorenone Based Metal-Organic Framework.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.1c03098
_journal_year                    2021
_chemical_formula_sum            'C216.5 H197.5 N18.5 O83 Zn14'
_chemical_formula_weight         5301.60
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 108.777(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   44.447(4)
_cell_length_c                   35.326(3)
_cell_measurement_reflns_used    9566
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.40
_cell_volume                     43739(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0624
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -46
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_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.129
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_process_details   NONE
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    0.805
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             10840
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.743
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.154
_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         38951
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2818
_refine_ls_wR_factor_ref         0.3249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23360
_reflns_number_total             38951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c03098_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        43738(6)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C216.50 H197.50 N18.50 O83 Zn14'
_cod_database_code               4518741
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.856
_shelx_res_checksum              81442
_shelx_hkl_checksum              20683