Non-heme High-Spin {FeNO}<sup>6-8</sup> Complexes: One Ligand Platform Can Do It All.
Speelman, Amy L.; White, Corey J.; Zhang, Bo; Alp, E. Ercan; Zhao, Jiyong; Hu, Michael; Krebs, Carsten; Penner-Hahn, James; Lehnert, Nicolai; Journal of the American Chemical Society 140 (2018) 11341–11359; doi:10.1021/jacs.8b06095

data_4132765
_publ_section_title
;
 Non-heme High-Spin {FeNO}<sup>6-8</sup> Complexes: One Ligand Platform
 Can Do It All.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11341
_journal_page_last               11359
_journal_paper_doi               10.1021/jacs.8b06095
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C16 H35 F3 Fe N8 O4 S, C F3 O3 S'
_chemical_formula_sum            'C17 H35 F6 Fe N8 O7 S2'
_chemical_formula_weight         697.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 93.5614(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6737(2)
_cell_length_b                   8.25353(10)
_cell_length_c                   30.0031(4)
_cell_measurement_reflns_used    34725
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      73.4950
_cell_measurement_theta_min      2.9550
_cell_volume                     2885.19(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1206
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            80910
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.806
_diffrn_reflns_theta_min         3.985
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    6.376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       rod
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0664P)^2^+1.6803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5489
_reflns_number_total             5706
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b06095_si_002.cif
_cod_data_source_block           als4056
_cod_original_cell_volume        2885.20(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4132765
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.429
_shelx_estimated_absorpt_t_max   0.883
_shelx_res_checksum              74639
_shelx_hkl_checksum              35408