Modulation of iron spin states in highly distorted iron(III)porphyrin: H-bonding interactions and implications for the hemoproteins
Sahoo, Dipankar; Mazumdar, Rakesh; Pramanik, Subhadip; Banerjee, Sayantani; Patra, Ranjan; Rath, Sankar Prasad; Dalton Transactions  (2023) –; doi:10.1039/D3DT00846K

data_7713179
_publ_section_title
;
 Modulation of iron spin states in highly distorted iron(III)porphyrin:
 H-bonding interactions and implications for the hemoproteins
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00846K
_journal_year                    2023
_chemical_formula_sum            'C64 H44 Br8 Fe N8'
_chemical_formula_weight         1620.20
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_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-01 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
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_cell_angle_gamma                77.696(8)
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_cell_length_c                   15.799(6)
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_cell_volume                     3169(2)
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART APEX'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       block
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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^)+(0.1214P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx_CCDC3
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_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.483
_shelx_estimated_absorpt_t_max   0.618
_exptl_absorpt_special_details   'SADABS 2.05 (Sheldrick, 2002)'
_shelx_res_checksum              10728
_shelx_fab_checksum              2832