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_7716542
_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         'C119 H107 Fe N5 O10'
_chemical_formula_sum            'C119 H107 Fe N5 O10'
_chemical_formula_weight         1822.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-05-22 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.621(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7311(2)
_cell_length_b                   23.0067(4)
_cell_length_c                   15.9889(11)
_cell_measurement_reflns_used    8187
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.97
_cell_volume                     4673.8(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Rigaku AFC10K Saturn 944+ CCD-based X-ray diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            127495
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         3.371
_diffrn_source                   'Cu-target micro-focus rotating anode'
_diffrn_source_type              Micromax-007HF
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.8385
_exptl_transmission_factor_min   0.8106
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         8513
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0546P)^2^+2.9943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8190
_reflns_number_total             8513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01632g2.cif
_cod_data_source_block           ABM2253
_cod_depositor_comments
'Adding full bibliography for 7716540--7716544.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716542
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.811
_shelx_estimated_absorpt_t_max   0.838
_exptl_absorpt_special_details
'Semi-empirical from equivalents using CrystalClear 2.0'
_shelx_res_checksum              3419
_shelx_hkl_checksum              94452