Insights into the Observed trans-Bond Length Variations upon NO Binding to Ferric and Ferrous Porphyrins with Neutral Axial Ligands
Khade, Rahul L.; Abucayon, Erwin G.; Powell, Douglas R.; Richter-Addo, George B.; Zhang, Yong; ACS Omega 6 (2021) 24777–24787; doi:10.1021/acsomega.1c03610

data_4519075
_publ_section_title
;
 Insights into the Observed trans-Bond Length Variations upon NO Binding
 to Ferric and Ferrous Porphyrins with Neutral Axial Ligands
;
_journal_issue                   38
_journal_name_full               'ACS Omega'
_journal_page_first              24777
_journal_page_last               24787
_journal_paper_doi               10.1021/acsomega.1c03610
_journal_volume                  6
_journal_year                    2021
_chemical_formula_moiety         'C40 H50 Fe N6, F6 Sb'
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_chemical_formula_weight         906.46
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_cell_angle_beta                 82.509(8)
_cell_angle_gamma                78.860(7)
_cell_formula_units_Z            2
_cell_length_a                   11.502(4)
_cell_length_b                   13.713(4)
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_cell_volume                     1976.1(11)
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.965
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_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_point_group_measured_fraction_full 0.965
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_diffrn_reflns_theta_max         22.208
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_exptl_absorpt_correction_T_max  0.745
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_exptl_absorpt_process_details   'TWINABS 2012/1'
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9547
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_refine_ls_restrained_S_all      1.026
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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^)+(0.0650P)^2^+5.6000P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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