Pushing the photodelivery of nitric oxide to the visible: are {FeNO}7 complexes good candidates?
Levin, Natalia; Perdoménico, Julián; Bill, Eckhard; Weyhermüller, Thomas; Slep, Leonardo D.; Dalton Transactions  (2017) –; doi:10.1039/C7DT03142D

data_7044735
_publ_section_title
;
 Pushing the photodelivery of nitric oxide to the visible: are {FeNO}7
 complexes good candidates?
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03142D
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C19 H27 Fe N6 O, 2(B F4)'
_chemical_formula_sum            'C19 H27 B2 F8 Fe N6 O'
_chemical_formula_weight         584.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                FNG-NL-115-02
_audit_creation_date             2016-10-24
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-07-27 deposited with the CCDC.
2017-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4169(14)
_cell_length_b                   10.7244(15)
_cell_length_c                   21.330(3)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.2219
_cell_measurement_theta_min      2.6934
_cell_volume                     2382.9(6)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2005-2013)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (G. M. Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_source         1\mS
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            64437
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.726
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.96867
_exptl_absorpt_correction_T_min  0.94789
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       prism
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Flack x determined using 2534 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.017(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6951
_refine_ls_number_restraints     492
_refine_ls_restrained_S_all      1.267
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0914P)^2^+1.9321P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1555
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6209
_reflns_number_total             6951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03142d2.cif
_cod_data_source_block           10370
_cod_database_code               7044735
_shelx_estimated_absorpt_t_min   0.918
_shelx_estimated_absorpt_t_max   0.958
_shelxl_version_number           2013-2
_shelx_res_checksum              935