Neutral {Fe(NO)2}9Dinitrosyliron Complex (DNIC) [(SC6H4-o-NHCOPh)(Im)Fe(NO)2] (Im = Imidazole): Interconversion among the Anionic/Neutral {Fe(NO)2}9DNICs and Roussin's Red Ester
Tsai, Ming-Li; Liaw, Wen-Feng; Inorganic Chemistry 45 (2006) 6583–6585; doi:10.1021/ic0608849

data_4332819
_publ_section_title
;
 Neutral {Fe(NO)2}9Dinitrosyliron Complex (DNIC)
 [(SC6H4-o-NHCOPh)(Im)Fe(NO)2] (Im = Imidazole):&#x00A0; Interconversion
 among the Anionic/Neutral {Fe(NO)2}9DNICs and Roussin's Red Ester
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6583
_journal_page_last               6585
_journal_paper_doi               10.1021/ic0608849
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C16 H14 Fe N5 O3 S'
_chemical_formula_weight         412.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.402(1)
_cell_angle_beta                 82.454(2)
_cell_angle_gamma                89.616(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4094(6)
_cell_length_b                   10.3829(7)
_cell_length_c                   11.2069(7)
_cell_measurement_reflns_used    1736
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.30
_cell_volume                     901.02(11)
_computing_cell_refinement       'Bruker SAINT'
_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      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       '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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9681
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.9085
_exptl_absorpt_correction_T_min  0.8671
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0739
_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^)+(0.0672P)^2^+0.6904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                2619
_reflns_number_total             3169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0608849sup1.cif
_cod_data_source_block           ic11390
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        901.02(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332819