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_7713178
_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            'C52 H40 Br8 Cl Fe N4 O8'
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_space_group_name_H-M_alt        'C 1 2/c 1'
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_audit_update_record
;
2023-05-01 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   28.292(10)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.5
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
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_diffrn_reflns_theta_max         25.498
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_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6340
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_refine_ls_R_factor_all          0.1180
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1107P)^2^+3.8093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                3540
_reflns_number_total             6340
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx_CCDC2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7713178
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_shelx_estimated_absorpt_t_min   0.523
_shelx_estimated_absorpt_t_max   0.636
_exptl_absorpt_special_details   'SADABS 2.05 (Sheldrick, 2002)'
_shelx_res_checksum              30566
_shelx_fab_checksum              58978