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_4519074
_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         'C44 H56 Fe N8, F6 Sb'
_chemical_formula_sum            'C44 H56 F6 Fe N8 Sb'
_chemical_formula_weight         988.56
_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                75.3690(18)
_cell_angle_beta                 88.5740(19)
_cell_angle_gamma                66.4191(18)
_cell_formula_units_Z            1
_cell_length_a                   9.9783(12)
_cell_length_b                   10.9280(13)
_cell_length_c                   11.3674(14)
_cell_measurement_reflns_used    9325
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.89
_cell_measurement_theta_min      2.41
_cell_volume                     1095.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker APEX II ccd'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.928
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27350
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.043
_diffrn_reflns_theta_min         1.858
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS 2014/4 
;
_exptl_crystal_colour            black
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_exptl_crystal_description       block
_exptl_crystal_F_000             507
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_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6507
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.6400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5940
_reflns_number_total             6507
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c03610_si_004.cif
_cod_data_source_block           15069a
_cod_database_code               4519074
_shelx_estimated_absorpt_t_min   0.600
_shelx_estimated_absorpt_t_max   0.854
_shelx_res_checksum              71942
_shelx_hkl_checksum              94472