Over or under: hydride attack at the metal versus the coordinated nitrosyl ligand in ferric nitrosyl porphyrins.
Abucayon, E. G.; Khade, R. L.; Powell, D. R.; Shaw, M. J.; Zhang, Y.; Richter-Addo, G B; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18259–18266; doi:10.1039/c6dt03860c

data_7040996
_publ_section_title
;
 Over or under: hydride attack at the metal versus the coordinated
 nitrosyl ligand in ferric nitrosyl porphyrins.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18259
_journal_page_last               18266
_journal_paper_doi               10.1039/c6dt03860c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C36 H44 Fe N5 O, C F3 O3 S, 2(C H2 Cl2)'
_chemical_formula_sum            'C39 H48 Cl4 F3 Fe N5 O4 S'
_chemical_formula_weight         937.53
_chemical_name_common            '[(OEP)Fe(NO)]OTf'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-11 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                100.515(3)
_cell_angle_beta                 112.954(3)
_cell_angle_gamma                109.155(3)
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_cell_length_b                   13.832(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.26
_cell_volume                     2106.1(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
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_computing_molecular_graphics    'XP (Bruker, 2002)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_number            91295
_diffrn_reflns_point_group_measured_fraction_full 0.979
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_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0540
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_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^)+(0.0360P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7049
_reflns_number_total             9460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03860c2.cif
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_cod_depositor_comments
'Adding full bibliography for 7040995--7040996.cif.'
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_shelx_estimated_absorpt_t_max   0.881
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