Photoactive Fe(III) pyclen complexes for light-driven aerobic oxidation of <i>p</i>-xylene.
Alberti, Matteo; Rossi, Greta; Boucherabine, Djihed; Cargnoni, Fausto; Trioni, Mario Italo; Taini, Giulia; Zakutna, Dominika; Gentilin, Arianna; Đorđević, Luka; Sartorel, Andrea; Caselli, Alessandro; Dalton transactions (Cambridge, England : 2003) 55 (2026) 1716–1726; doi:10.1039/d5dt02534f

data_7720450
_publ_section_title
;
 Photoactive Fe(III) pyclen complexes for light-driven aerobic oxidation
 of <i>p</i>-xylene.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1716
_journal_page_last               1726
_journal_paper_doi               10.1039/d5dt02534f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         '2(C11 H18 Cl2 Fe N4), Cl4 Fe'
_chemical_formula_sum            'C22 H36 Cl8 Fe3 N8'
_chemical_formula_weight         863.74
_chemical_melting_point          ?
_chemical_name_common            n/a
_chemical_name_systematic        n/a
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-12-04 deposited with the CCDC.	2025-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.105(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.7537(10)
_cell_length_b                   8.7587(4)
_cell_length_c                   7.0757(3)
_cell_measurement_reflns_used    3538
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      79.5770
_cell_measurement_theta_min      3.1820
_cell_volume                     1720.00(12)
_computing_data_collection
'CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)'
_computing_molecular_graphics    'DIAMOND (Brandenburg et al., 1999)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2015 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9802
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15600
_diffrn_reflns_point_group_measured_fraction_full 0.9988
_diffrn_reflns_point_group_measured_fraction_max 0.9802
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         80.67
_diffrn_reflns_theta_min         3.18
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.966
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       plate
_exptl_crystal_F_000             527.486
_exptl_crystal_recrystallization_method
'Slow solvent diffusion, diethyl ether/methanol (v/v 1:1)'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.9170
_refine_diff_density_min         -0.6335
_refine_diff_density_rms         0.1491
_refine_ls_d_res_high            0.7812
_refine_ls_d_res_low             13.8768
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0324
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    17
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0324
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0997P)^2^+7.6984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1914
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.874
_reflns_number_gt                1602
_reflns_number_total             1977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02534f2.cif
_cod_data_source_block           gtx18
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'n/a' was changed to '?' --
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7720450
_shelx_shelxl_version_number     2019/3