Insight into the preferential N-binding <i>versus</i> O-binding of nitrosoarenes to ferrous and ferric heme centers.
Abucayon, Erwin G.; Chu, Jia-Min; Ayala, Megan; Khade, Rahul L.; Zhang, Yong; Richter-Addo, George B; Dalton transactions (Cambridge, England : 2003) 50 (2021) 3487–3498; doi:10.1039/d0dt03604h

data_7706641
_publ_section_title
;
 Insight into the preferential N-binding <i>versus</i> O-binding of
 nitrosoarenes to ferrous and ferric heme centers.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3487
_journal_page_last               3498
_journal_paper_doi               10.1039/d0dt03604h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C56 H46 Fe N6 O, F6 Sb, [C H2 Cl2]'
_chemical_formula_sum            'C56 H46 F6 Fe N6 O Sb'
_chemical_formula_weight         1110.59
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-06 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.599(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4336(11)
_cell_length_b                   15.7973(8)
_cell_length_c                   16.4555(8)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.31
_cell_volume                     5522.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            80385
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.383
_diffrn_reflns_theta_min         2.310
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 2015c)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       plate
_exptl_crystal_F_000             2252
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         10138
_refine_ls_number_restraints     1157
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0636
_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^)+(0.0520P)^2^+20.7200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7048
_reflns_number_total             10138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03604h3.cif
_cod_data_source_block           18306a_sq
_cod_depositor_comments
'Adding full bibliography for 7706639--7706641.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706641
_shelx_shelxl_version_number     2018/3
_smtbx_masks_special_details
;
A solvent mask was calculated and 178 electrons were
found in a volume of 809\%A^3^ in 4 voids per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              82298
_shelx_hkl_checksum              18911
_shelx_fab_checksum              99425