Vibrational properties of heme-nitrosoalkane complexes in comparison with those of their HNO analogs, and reactivity studies towards nitric oxide and Lewis acids.
Harland, Jill B.; LaLonde, Ashley B.; Thomas, Diamond J.; Castella, Daniel G.; Kampf, Jeff W.; Zeller, Matthias; Alp, E. Ercan; Hu, Michael Y.; Zhao, Jiyong; Lehnert, Nicolai; Dalton transactions (Cambridge, England : 2003) 53 (2024) 13906–13924; doi:10.1039/d4dt01632g

data_7716540
_publ_section_title
;
 Vibrational properties of heme-nitrosoalkane complexes in comparison with
 those of their HNO analogs, and reactivity studies towards nitric oxide
 and Lewis acids.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13906
_journal_page_last               13924
_journal_paper_doi               10.1039/d4dt01632g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C114.44 H106.44 Fe N5.56 O10, 0.952(C6 H14), 0.096(C H2 Cl2)'
_chemical_formula_sum            'C120.25 H119.96 Cl0.19 Fe N5.56 O10'
_chemical_formula_weight         1865.65
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-12 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                113.275(17)
_cell_angle_beta                 111.806(15)
_cell_angle_gamma                91.44(2)
_cell_formula_units_Z            1
_cell_length_a                   12.688(7)
_cell_length_b                   14.426(7)
_cell_length_c                   16.484(10)
_cell_measurement_reflns_used    3430
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.6382
_cell_measurement_theta_min      2.5826
_cell_volume                     2521(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_collection       'Apex4 v2022.10-0 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1460 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type
'PhotonII charge-integrating pixel array (CPAD)'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'three circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.1347
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27632
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.440
_diffrn_reflns_theta_min         2.112
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       plate
_exptl_crystal_F_000             989.6
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         12279
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0670P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1712
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6633
_reflns_number_total             12279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01632g2.cif
_cod_data_source_block           FeBiPrNO_0m
_cod_depositor_comments
'Adding full bibliography for 7716540--7716544.cif.'
_cod_database_code               7716540
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              11903
_shelx_hkl_checksum              48500