Acetylacetone as an axial ligand in metalloporphyrin: its first crystal structure, coordination chemistry, and potential application as an efficient photosensitizer.
Choudhury, Abdul K.; Bhuyan, Jagannath; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8932–8944; doi:10.1039/d5dt00010f

data_7718568
_publ_section_title
;
 Acetylacetone as an axial ligand in metalloporphyrin: its first crystal
 structure, coordination chemistry, and potential application as an
 efficient photosensitizer.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8932
_journal_page_last               8944
_journal_paper_doi               10.1039/d5dt00010f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C49 H32 Cl4 Mg N4 O2, C H2 Cl2'
_chemical_formula_sum            'C50 H34 Cl6 Mg N4 O2'
_chemical_formula_weight         959.82
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6748)
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_audit_update_record
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2024-10-04 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Omega Scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        24.999
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_diffrn_reflns_theta_min         2.276
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.440
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1317P)^2^+10.3215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            d5dt00010f2.cif
_cod_data_source_block           exp_8868
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' 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 7718568.cif.
;
_cod_database_code               7718568
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C50(H50a,H50b)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C8(H8), C2(H2a), C34(H34), C18(H18), C38(H38), C3(H3),
 C17(H17), C7(H7), C32(H32), C37(H37), C47(H47), C31(H31), C26(H26), C35(H35),
 C28(H28), C29(H29), C25(H25), C22(H22), C40(H40), C23(H23), C44(H44), C41(H41),
  C43(H43)
2.c Idealised Me refined as rotating group:
 C45(H45a,H45b,H45c), C49(H49a,H49b,H49c)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_shelx_res_checksum              57239
_shelx_hkl_checksum              10396
_olex2_submission_special_instructions 'No special instructions were received'