A nitrosyl iron complex with 3.4-dichlorothiophenolyl ligands: synthesis, structures and its reactions with targets - carriers of nitrogen oxide (NO) <i>in vivo</i>.
Pokidova, Olesya V.; Novikova, Veronika O.; Emel'yanova, Nina S.; Kormukhina, Alexandra Yu; Kulikov, Alexander V.; Utenyshev, Andrey N.; Lazarenko, Vladimir A.; Ovanesyan, Nikolai S.; Starostina, Arina A.; Sanina, Natalya A.; Dalton transactions (Cambridge, England : 2003) 52 (2023) 2641–2662; doi:10.1039/d2dt04047f

data_7712182
_publ_section_title
;
 A nitrosyl iron complex with 3.4-dichlorothiophenolyl ligands: synthesis,
 structures and its reactions with targets - carriers of nitrogen oxide
 (NO) <i>in vivo</i>.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2641
_journal_page_last               2662
_journal_paper_doi               10.1039/d2dt04047f
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C12 H6 Cl4 Fe2 N4 O4 S2'
_chemical_formula_weight         587.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-18 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.66(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.358(4)
_cell_length_b                   6.4160(13)
_cell_length_c                   17.041(3)
_cell_measurement_reflns_used    501
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.1
_cell_volume                     1966.0(9)
_computing_data_collection       mardtb
_computing_molecular_graphics    shelxt
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    shelxt
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.745
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16024
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.551
_diffrn_reflns_theta_max         31.058
_diffrn_reflns_theta_min         2.621
_exptl_absorpt_coefficient_mu    2.560
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0568P)^2^+14.5066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2418
_reflns_number_total             2732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt04047f2.cif
_cod_data_source_block           as40
_cod_depositor_comments          'Adding full bibliography for 7712182.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7712182
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.951
_shelx_res_checksum              77026