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_4519073
_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 N7 O, F6 Sb'
_chemical_formula_sum            'C40 H50 F6 Fe N7 O Sb'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                63.727(2)
_cell_angle_beta                 74.453(2)
_cell_angle_gamma                78.923(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5327(13)
_cell_length_b                   13.9466(18)
_cell_length_c                   15.712(2)
_cell_measurement_reflns_used    4020
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.88
_cell_measurement_theta_min      2.48
_cell_volume                     1986.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
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_computing_molecular_graphics    'Mercury (CCDC, 2018)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22523
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.911
_diffrn_reflns_theta_min         1.478
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.564
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS 2012/1 Krause, L., Herbst-Irmer, R., Sheldrick, G. M. & 
Stalke, D. (2015), J. Appl.Cryst. 48, 3-10. 
;
_exptl_crystal_colour            red
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.565
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         22523
_refine_ls_number_restraints     1240
_refine_ls_restrained_S_all      7.876
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0840P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1473
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15942
_reflns_number_total             22523
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.887
_shelx_res_checksum              75148
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