Metal ions control configuration and <sup>1</sup>O<sub>2</sub> generation capacity of hexaphyrin(2.1.2.1.2.1) with embedded benzene.
Wu, Jinrong; Lv, Xiaojuan; Xue, Zhaoli; Wang, Yue; Qiu, Fengxian; Xue, Songlin; Dalton transactions (Cambridge, England : 2003) 54 (2025) 5255–5258; doi:10.1039/d5dt00036j

data_7718294
_publ_section_title
;
 Metal ions control configuration and <sup>1</sup>O<sub>2</sub> generation
 capacity of hexaphyrin(2.1.2.1.2.1) with embedded benzene.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5255
_journal_page_last               5258
_journal_paper_doi               10.1039/d5dt00036j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C63 H24 Cl F15 N6 Pd2'
_chemical_formula_sum            'C63 H24 Cl F15 N6 Pd2'
_chemical_formula_weight         1398.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-17
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-10-21 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.689(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.170(2)
_cell_length_b                   28.916(3)
_cell_length_c                   23.167(2)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      49.64
_cell_measurement_theta_min      2.17
_cell_volume                     11848(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_av_unetI/netI     0.1534
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60170
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.151
_diffrn_reflns_theta_min         2.173
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.127
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1113 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.7859.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             5504
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.672
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1567
_refine_ls_number_reflns         21031
_refine_ls_number_restraints     1604
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1202P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9024
_reflns_number_total             21031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00036j2.cif
_cod_data_source_block           231116lu_lgpz144809_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718293--7718294.cif.
;
_cod_database_code               7718294
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.708
_shelx_estimated_absorpt_t_min   0.616
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20),
 C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
  C51(H51), C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C61(H61),
 C62(H62), C72(H72), C73(H73), C76(H76), C77(H77), C78(H78), C79(H79), C82(H82),
  C83(H83), C93(H93), C94(H94), C97(H97), C98(H98), C99(H99), C100(H100),
 C103(H103), C104(H104), C114(H114), C115(H115), C118(H118), C119(H119),
 C120(H120), C121(H121), C124(H124), C125(H125)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              73511
_shelx_hkl_checksum              53542
_shelx_fab_checksum              11988
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU