Acid-induced nitrite reduction of nonheme iron(ii)-nitrite: mimicking biological Fe-NiR reactions.
Kulbir, ?; Das, Sandip; Devi, Tarali; Ghosh, Somnath; Chandra Sahoo, Subash; Kumar, Pankaj; Chemical science 14 (2023) 2935–2942; doi:10.1039/d2sc06704h

data_1568528
_publ_section_title
;
 Acid-induced nitrite reduction of nonheme iron(ii)-nitrite: mimicking
 biological Fe-NiR reactions.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              2935
_journal_page_last               2942
_journal_paper_doi               10.1039/d2sc06704h
_journal_volume                  14
_journal_year                    2023
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C12 H28 Fe N5 O, 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C16 H31 F6 Fe N6 O7 S2'
_chemical_formula_weight         653.44
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-26 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.111(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.791(2)
_cell_length_b                   14.711(3)
_cell_length_c                   15.692(3)
_cell_measurement_reflns_used    3212
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.782
_cell_measurement_theta_min      1.925
_cell_volume                     2639.8(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  Mo
_diffrn_measurement_method       Mo
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1344
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46121
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.782
_diffrn_reflns_theta_max         24.782
_diffrn_reflns_theta_min         1.925
_diffrn_source                   'selaled tube x-ray'
_diffrn_source_type              'supernova Mo'
_exptl_absorpt_coefficient_mu    0.820
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      1.644
_exptl_crystal_density_method    Mo
_exptl_crystal_description       needle
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0756
_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^)+30.2483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.2012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3212
_reflns_number_total             4519
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06704h2.cif
_cod_data_source_block           Fe(NO)(12TMC)
_cod_depositor_comments
'Adding full bibliography for 1568527--1568528.cif.'
_cod_original_cell_volume        2639.7(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568528
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              15451