Vibrational properties of heme-nitrosoalkane complexes in comparison with those of their HNO analogs, and reactivity studies towards nitric oxide and Lewis acids.
Harland, Jill B.; LaLonde, Ashley B.; Thomas, Diamond J.; Castella, Daniel G.; Kampf, Jeff W.; Zeller, Matthias; Alp, E. Ercan; Hu, Michael Y.; Zhao, Jiyong; Lehnert, Nicolai; Dalton transactions (Cambridge, England : 2003) 53 (2024) 13906–13924; doi:10.1039/d4dt01632g

data_7716544
_publ_section_title
;
 Vibrational properties of heme-nitrosoalkane complexes in comparison with
 those of their HNO analogs, and reactivity studies towards nitric oxide
 and Lewis acids.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13906
_journal_page_last               13924
_journal_paper_doi               10.1039/d4dt01632g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C54 H41 Fe N5 O2, C56 H39 Fe N6 O, C4 H8 O'
_chemical_formula_sum            'C114 H89 Fe2 N11 O4'
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_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2024-03-15 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
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_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.987
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_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0679
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_diffrn_reflns_point_group_measured_fraction_full 0.987
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_diffrn_source                   'micro-focus rotating anode'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            brown
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_exptl_crystal_description       plate
_exptl_crystal_F_000             1868
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_exptl_crystal_size_mid          0.140
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         17016
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_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0444
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_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^)+(0.0587P)^2^+3.2246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16662
_reflns_number_total             17016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01632g2.cif
_cod_data_source_block           abm3194a
_cod_depositor_comments
'Adding full bibliography for 7716540--7716544.cif.'
_cod_original_cell_volume        4316.45(10)
_cod_database_code               7716544
_shelx_estimated_absorpt_t_min   0.538
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_shelx_res_checksum              24772
_shelx_hkl_checksum              45385