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_7040995
_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         'C40 H42 Fe N7 O5, 0.5(C4 H7 N2), 1.5(Sb F6)'
_chemical_formula_sum            'C42 H45.5 F9 Fe N8 O5 Sb1.5'
_chemical_formula_weight         1151.84
_chemical_name_common            '[(OEP)Fe(NO)(5-MeIm)]SbF6'
_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                67.9924(14)
_cell_angle_beta                 68.7999(14)
_cell_angle_gamma                64.7066(14)
_cell_formula_units_Z            2
_cell_length_a                   12.0388(10)
_cell_length_b                   14.0169(12)
_cell_length_c                   16.3482(14)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.17
_cell_measurement_theta_min      2.43
_cell_volume                     2244.7(3)
_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 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            68484
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.902
_diffrn_reflns_theta_min         1.384
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2015c)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       block
_exptl_crystal_F_000             1154
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         16006
_refine_ls_number_restraints     1337
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0646
_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^)+(0.1100P)^2^+1.4500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11046
_reflns_number_total             16006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03860c2.cif
_cod_data_source_block           16011
_cod_depositor_comments
'Adding full bibliography for 7040995--7040996.cif.'
_cod_original_formula_sum        'C42 H45.50 F9 Fe N8 O5 Sb1.50'
_cod_database_code               7040995
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              3466