#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:55:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179431 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/28/4332819.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332819
loop_
_publ_author_name
'Tsai, Ming-Li'
'Liaw, Wen-Feng'
_publ_section_title
;
 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
;
_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/[σ²(Fo²)+(0.0672P)²+0.6904P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe Fe 0.26882(9) 0.74605(8) 0.56831(8) 0.0500(3) Uani 1 1 d .
S1 S 0.13021(19) 0.58355(15) 0.74764(15) 0.0579(4) Uani 1 1 d .
N1 N 0.4415(6) 0.6763(6) 0.5317(5) 0.0642(14) Uani 1 1 d .
N2 N 0.2941(6) 0.8945(6) 0.5921(5) 0.0648(13) Uani 1 1 d .
N3 N 0.1297(5) 0.7795(4) 0.4267(4) 0.0504(11) Uani 1 1 d .
N4 N -0.0155(6) 0.8754(5) 0.2737(5) 0.0650(14) Uani 1 1 d .
H4A H -0.0659 0.9377 0.2198 0.078 Uiso 1 1 calc R
N5 N 0.0901(6) 0.7087(5) 0.9501(4) 0.0583(13) Uani 1 1 d .
H5A H 0.1156 0.6240 0.9853 0.070 Uiso 1 1 calc R
O1 O 0.5744(6) 0.6488(6) 0.5134(5) 0.0919(16) Uani 1 1 d .
O2 O 0.3444(7) 0.9888(6) 0.6115(6) 0.111(2) Uani 1 1 d .
O3 O 0.1477(6) 0.9256(5) 0.9283(5) 0.0955(17) Uani 1 1 d .
C1 C 0.0692(7) 0.8946(6) 0.3584(6) 0.0584(15) Uani 1 1 d .
H1A H 0.0833 0.9790 0.3676 0.070 Uiso 1 1 calc R
C2 C 0.0815(7) 0.6810(6) 0.3817(6) 0.0584(15) Uani 1 1 d .
H2A H 0.1070 0.5882 0.4118 0.070 Uiso 1 1 calc R
C3 C -0.0086(7) 0.7417(6) 0.2868(6) 0.0606(15) Uani 1 1 d .
H3A H -0.0566 0.6993 0.2396 0.073 Uiso 1 1 calc R
C4 C -0.0340(6) 0.6807(5) 0.7785(5) 0.0455(12) Uani 1 1 d .
C5 C -0.1632(7) 0.7025(6) 0.7073(6) 0.0570(15) Uani 1 1 d .
H5B H -0.1607 0.6705 0.6397 0.068 Uiso 1 1 calc R
C6 C -0.2929(7) 0.7705(6) 0.7366(6) 0.0630(16) Uani 1 1 d .
H6A H -0.3781 0.7840 0.6888 0.076 Uiso 1 1 calc R
C7 C -0.2997(7) 0.8196(7) 0.8358(7) 0.0668(17) Uani 1 1 d .
H7A H -0.3887 0.8657 0.8550 0.080 Uiso 1 1 calc R
C8 C -0.1723(7) 0.7995(6) 0.9063(6) 0.0588(15) Uani 1 1 d .
H8A H -0.1757 0.8316 0.9739 0.071 Uiso 1 1 calc R
C9 C -0.0412(6) 0.7323(5) 0.8768(5) 0.0485(13) Uani 1 1 d .
C10 C 0.1770(6) 0.8036(6) 0.9696(5) 0.0472(13) Uani 1 1 d .
C11 C 0.3087(6) 0.7535(5) 1.0503(4) 0.0407(11) Uani 1 1 d .
C12 C 0.3628(7) 0.6203(6) 1.0834(6) 0.0578(15) Uani 1 1 d .
H12A H 0.3180 0.5582 1.0536 0.069 Uiso 1 1 calc R
C13 C 0.4837(7) 0.5792(6) 1.1609(6) 0.0644(17) Uani 1 1 d .
H13A H 0.5213 0.4902 1.1818 0.077 Uiso 1 1 calc R
C14 C 0.5476(7) 0.6700(6) 1.2067(6) 0.0612(16) Uani 1 1 d .
H14A H 0.6268 0.6414 1.2604 0.073 Uiso 1 1 calc R
C15 C 0.4964(7) 0.8020(7) 1.1742(6) 0.0622(16) Uani 1 1 d .
H15A H 0.5420 0.8637 1.2042 0.075 Uiso 1 1 calc R
C16 C 0.3758(7) 0.8437(6) 1.0961(5) 0.0516(13) Uani 1 1 d .
H16A H 0.3400 0.9333 1.0747 0.062 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N2 Fe N1 114.3(2)
N2 Fe N3 108.9(2)
N1 Fe N3 109.9(2)
N2 Fe S1 110.56(19)
N1 Fe S1 107.32(19)
N3 Fe S1 105.47(14)
C4 S1 Fe 100.34(17)
O1 N1 Fe 166.0(5)
O2 N2 Fe 165.6(5)
C1 N3 C2 105.8(5)
C1 N3 Fe 128.7(4)
C2 N3 Fe 125.5(4)
C1 N4 C3 108.1(5)
C10 N5 C9 127.0(5)
N3 C1 N4 111.0(5)
C3 C2 N3 108.6(5)
N4 C3 C2 106.5(5)
C9 C4 C5 118.1(5)
C9 C4 S1 121.1(4)
C5 C4 S1 120.7(4)
C6 C5 C4 120.3(5)
C5 C6 C7 121.1(5)
C6 C7 C8 119.1(6)
C9 C8 C7 120.1(6)
C8 C9 C4 121.3(5)
C8 C9 N5 120.7(5)
C4 C9 N5 117.9(5)
O3 C10 N5 121.9(5)
O3 C10 C11 120.8(5)
N5 C10 C11 117.2(5)
C16 C11 C12 119.0(5)
C16 C11 C10 117.9(5)
C12 C11 C10 123.0(5)
C11 C12 C13 120.2(5)
C14 C13 C12 119.9(5)
C15 C14 C13 120.7(5)
C14 C15 C16 119.6(5)
C11 C16 C15 120.6(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe N2 1.678(6)
Fe N1 1.688(5)
Fe N3 2.021(4)
Fe S1 2.2714(17)
S1 C4 1.777(5)
N1 O1 1.162(6)
N2 O2 1.171(6)
N3 C1 1.301(7)
N3 C2 1.380(7)
N4 C1 1.329(7)
N4 C3 1.343(7)
N5 C10 1.328(7)
N5 C9 1.428(6)
O3 C10 1.214(6)
C2 C3 1.347(8)
C4 C9 1.386(7)
C4 C5 1.400(7)
C5 C6 1.365(8)
C6 C7 1.378(8)
C7 C8 1.383(8)
C8 C9 1.370(8)
C10 C11 1.491(7)
C11 C16 1.378(7)
C11 C12 1.384(7)
C12 C13 1.387(7)
C13 C14 1.370(8)
C14 C15 1.365(8)
C15 C16 1.389(7)
