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_7060875
_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 N O7 Yb'
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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                 109.566(3)
_cell_angle_gamma                90
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_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_exptl_absorpt_correction_T_max  0.892
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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         1.474
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6364
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_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0341
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+1.0740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0595
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5033
_reflns_number_total             6364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02416g2.cif
_cod_data_source_block           Yb
_cod_depositor_comments
'Adding full bibliography for 7060873--7060875.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060875
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.937
_oxdiff_exptl_absorpt_empirical_full_max 1.044
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              66636