Boosting activity of molecular oxygen by pyridinium-based photocatalysts for metal-free alcohol oxidation
Ma, Shuai; Cui, Jing-Wang; Rao, Cai-Hui; Jia, Meng-Ze; Chen, Yun-Rui; Zhang, Jie; Green Chemistry 23 (2021) 1337–1343; doi:10.1039/D0GC03730C

data_7242064
_publ_section_title
;
 Boosting activity of molecular oxygen by pyridinium-based photocatalysts
 for metal-free alcohol oxidation
;
_journal_issue                   3
_journal_name_full               'Green Chemistry'
_journal_page_first              1337
_journal_page_last               1343
_journal_paper_doi               10.1039/D0GC03730C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C24 H27 Br3 N6'
_chemical_formula_sum            'C24 H27 Br3 N6'
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_space_group_name_Hall           'R 3 -2"'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2020-09-25 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
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_cell_angle_alpha                90
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_cell_angle_gamma                120
_cell_formula_units_Z            3
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_cell_length_b                   16.647(3)
_cell_length_c                   7.749(3)
_cell_measurement_reflns_used    299
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2440
_cell_measurement_theta_min      4.5660
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2019'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4159
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1042
_diffrn_reflns_point_group_measured_fraction_full 0.738
_diffrn_reflns_point_group_measured_fraction_max 0.736
_diffrn_reflns_theta_full        24.985
_diffrn_reflns_theta_max         24.985
_diffrn_reflns_theta_min         3.861
_exptl_absorpt_coefficient_mu    4.906
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Gold-yellow
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.229
_refine_ls_abs_structure_details
;
 Flack x determined using 139 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         594
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1901P)^2^+29.9483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.2245
_reflns_Friedel_coverage         0.478
_reflns_Friedel_fraction_full    0.482
_reflns_Friedel_fraction_max     0.481
_reflns_number_gt                504
_reflns_number_total             594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0gc03730c2.cif
_cod_data_source_block           TTEPY
_cod_depositor_comments          'Adding full bibliography for 7242064.cif.'
_cod_original_cell_volume        1859.6(9)
_cod_database_code               7242064
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              21854