Insight into the preferential N-binding <i>versus</i> O-binding of nitrosoarenes to ferrous and ferric heme centers.
Abucayon, Erwin G.; Chu, Jia-Min; Ayala, Megan; Khade, Rahul L.; Zhang, Yong; Richter-Addo, George B; Dalton transactions (Cambridge, England : 2003) 50 (2021) 3487–3498; doi:10.1039/d0dt03604h

data_7706639
_publ_section_title
;
 Insight into the preferential N-binding <i>versus</i> O-binding of
 nitrosoarenes to ferrous and ferric heme centers.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3487
_journal_page_last               3498
_journal_paper_doi               10.1039/d0dt03604h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C56 H74 Fe N8 O'
_chemical_formula_sum            'C56 H74 Fe N8 O'
_chemical_formula_weight         931.08
_space_group_crystal_system      monoclinic
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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   mixed
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_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-06 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.549(3)
_cell_angle_gamma                90
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_cell_length_b                   14.6434(15)
_cell_length_c                   24.980(2)
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_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      2.19
_cell_volume                     4970.7(8)
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_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Photon II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
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_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11216
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0330P)^2^+3.5800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7946
_reflns_number_total             11216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03604h3.cif
_cod_data_source_block           18305a
_cod_depositor_comments
'Adding full bibliography for 7706639--7706641.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706639
_shelx_estimated_absorpt_t_min   0.942
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_shelx_hkl_checksum              31723