<i>Meso</i>-β, β-β' trifused porphyrins: synthesis, spectral, electrochemical and DFT studies and their femtosecond third-order nonlinear optical properties.
Bulbul, Amir Sohel; Mogilipuri, Jhansi; Soma, Venugopal Rao; Sankar, Muniappan; Dalton transactions (Cambridge, England : 2003) 54 (2025) 3679–3694; doi:10.1039/d4dt02930e

data_1573619
_publ_section_title
;
 <i>Meso</i>-&#x3b2;, &#x3b2;-&#x3b2;' trifused porphyrins: synthesis,
 spectral, electrochemical and DFT studies and their femtosecond
 third-order nonlinear optical properties.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
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_journal_page_last               3694
_journal_paper_doi               10.1039/d4dt02930e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C61 H38 Cl3 N8 O6 Zn'
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_chemical_properties_physical    Heat-sensitive,Light-sensitive
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_update_record
;
2024-10-18 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
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_cell_measurement_theta_min      2.35
_cell_volume                     2697.8(17)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.417
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'Re-crystallisation from solvent: Chloroform/Methanol'
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_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0911P)^2^+0.6841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1782
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_reflns_number_gt                5503
_reflns_number_total             9264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02930e2.cif
_cod_data_source_block           amir1
_cod_depositor_comments          'Adding full bibliography for 1573619.cif.'
_cod_original_cell_volume        2697.7(16)
_cod_database_code               1573619
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_shelx_res_checksum              42678
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