Nitrosyl iron complexes with enhanced NO donating ability: synthesis, structure and properties of a new type of salt with the DNIC cations [Fe(SC(NH2)2)2(NO)2]+
Sanina, Nataliya A.; Aldoshin, Sergey M.; Shmatko, Natal'ya Yu.; Korchagin, Denis V.; Shilov, Gennadii V.; Knyazkina, Ekaterine V.; Ovanesyan, Nikolay S.; Kulikov, Alexander V.; New J. Chem. 39 (2015) 1022–; doi:10.1039/C4NJ01693A

data_7054549
_publ_section_title
;
 Nitrosyl iron complexes with enhanced NO donating ability: synthesis,
 structure and properties of a new type of salt with the DNIC cations
 [Fe(SC(NH2)2)2(NO)2]+
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              1022
_journal_paper_doi               10.1039/C4NJ01693A
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         '2(C2 H8 Fe N6 O2 S2), O4 S, 0.43(O1 H2)'
_chemical_formula_sum            'C4 H16.86 Fe2 N12 O8.43 S5'
_chemical_formula_weight         639.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.6104(2)
_cell_length_b                   10.35013(19)
_cell_length_c                   37.1231(8)
_cell_measurement_reflns_used    18675
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      37.4190
_cell_measurement_theta_min      2.9422
_cell_volume                     4845.28(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 16.2060
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            77356
_diffrn_reflns_theta_full        34.00
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_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2587.5
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         9877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+8.5604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                8318
_reflns_number_total             9877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01693a2.cif
_cod_data_source_block           CompoundI
_cod_depositor_comments
'Adding full bibliography for 7054549--7054550.cif.'
_cod_original_cell_volume        4845.27(16)
_cod_database_code               7054549