Visible-light-responsive lanthanide coordination polymers for highly efficient photocatalytic aerobic oxidation of amines and thiols
An, Shuyi; Guo, Zhifen; Liu, Xin; Che, Yan; Xing, Hongzhu; Chen, Peng; New Journal of Chemistry 45 (2021) 15767–15775; doi:10.1039/D1NJ02416G

data_7060874
_publ_section_title
;
 Visible-light-responsive lanthanide coordination polymers for highly
 efficient photocatalytic aerobic oxidation of amines and thiols
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15767
_journal_page_last               15775
_journal_paper_doi               10.1039/D1NJ02416G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C36 H24 Ho N O7'
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-29 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.625(3)
_cell_angle_gamma                90
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_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
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_diffrn_reflns_limit_h_min       -27
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_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14698
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.942
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_exptl_absorpt_correction_T_max  0.842
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_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_refine_diff_density_max         3.008
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6420
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0182P)^2^+5.3058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5079
_reflns_number_total             6420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02416g2.cif
_cod_data_source_block           Ho
_cod_depositor_comments
'Adding full bibliography for 7060873--7060875.cif.'
_cod_original_cell_volume        2973.12(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060874
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.960
_oxdiff_exptl_absorpt_empirical_full_max 1.056
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              90394