Dinitrosyl Iron Complexes (DNICs) Containing S/N/O Ligation: Transformation of Roussin's Red Ester into the Neutral {Fe(NO)2}10DNICs
Ming-Li Tsai; Chung-Hung Hsieh; Wen-Feng Liaw; Inorganic Chemistry 46 (2007) 5110–5117; doi:10.1021/ic0702567

data_4308220
_publ_section_title
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Dinitrosyl Iron Complexes (DNICs) Containing S/N/O Ligation:
Transformation of Roussin's Red Ester into the Neutral {Fe(NO)2}10DNICs
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5110
_journal_page_last               5117
_journal_paper_doi               10.1021/ic0702567
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C7 H4 Fe N3 O2 S2'
_chemical_formula_weight         282.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 68.851(2)
_cell_angle_gamma                78.218(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3947(15)
_cell_length_b                   8.2739(16)
_cell_length_c                   9.1533(18)
_cell_measurement_reflns_used    2950
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_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     486.70(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5738
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_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.956
_exptl_absorpt_correction_T_max  0.95588
_exptl_absorpt_correction_T_min  0.73357
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
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_exptl_crystal_F_000             282
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                2113
_reflns_number_total             2417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0702567-file004.cif
_cod_data_source_block           06jn59lm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'contr' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
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_cod_database_code               4308220