#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:50:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179157 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/18/4311853.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4311853
loop_
_publ_author_name
'Scott A. Hilderbrand'
'Stephen J. Lippard'
_publ_section_title
;
 Nitric Oxide Reactivity of Fluorophore Coordinated Carboxylate-Bridged
 Diiron(II) and Dicobalt(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5294
_journal_page_last               5301
_journal_paper_doi               10.1021/ic049649l
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C64 H80 N16 O12 S4'
_chemical_formula_weight         1393.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.454(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.320(13)
_cell_length_b                   6.594(3)
_cell_length_c                   19.966(9)
_cell_measurement_reflns_used    1006
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.96
_cell_measurement_theta_min      2.99
_cell_volume                     3309(3)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14013
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.840315
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0472P)²+3.1596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                2927
_reflns_number_total             3918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049649lsi20040316_031443_5.cif
_cod_data_source_block           Compound5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_database_code               4311853
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.08779(2) 0.61691(9) 0.12782(3) 0.03213(17) Uani 1 1 d . . .
N3 N 0.29009(8) 0.3994(3) 0.45393(11) 0.0365(5) Uani 1 1 d . . .
O1 O 0.06938(7) 0.8212(3) 0.10755(9) 0.0429(4) Uani 1 1 d . . .
O2 O 0.10885(7) 0.5128(3) 0.08486(9) 0.0393(4) Uani 1 1 d . . .
C1 C 0.25285(9) 0.3556(4) 0.37754(12) 0.0311(5) Uani 1 1 d . . .
C2 C 0.13510(9) 0.6233(4) 0.22525(12) 0.0308(5) Uani 1 1 d . . .
N2 N 0.03562(7) 0.4864(3) 0.11874(11) 0.0325(5) Uani 1 1 d . . .
C3 C 0.17418(8) 0.4694(3) 0.26132(12) 0.0275(5) Uani 1 1 d . . .
C4 C 0.21099(9) 0.4979(4) 0.33926(12) 0.0295(5) Uani 1 1 d . . .
C5 C 0.17910(9) 0.2889(4) 0.22552(13) 0.0307(5) Uani 1 1 d . . .
C6 C 0.16558(11) 0.8065(4) 0.34208(14) 0.0384(6) Uani 1 1 d . . .
C7 C 0.20460(10) 0.6687(4) 0.37783(14) 0.0363(6) Uani 1 1 d . . .
C8 C 0.21772(9) 0.1518(4) 0.26451(14) 0.0340(5) Uani 1 1 d . . .
C9 C 0.03984(10) 0.2645(4) 0.12267(16) 0.0397(6) Uani 1 1 d . . .
N1 N -0.04601(8) 0.2626(4) 0.12204(12) 0.0461(6) Uani 1 1 d . A .
C10 C 0.25526(9) 0.1844(4) 0.34049(14) 0.0350(5) Uani 1 1 d . . .
C11 C 0.31465(11) 0.2217(5) 0.50015(15) 0.0430(7) Uani 1 1 d . . .
C12 C 0.13106(10) 0.7868(4) 0.26466(14) 0.0371(6) Uani 1 1 d . . .
C13 C -0.01607(11) 0.1761(5) 0.08658(17) 0.0463(7) Uani 1 1 d . . .
C14 C -0.04934(11) 0.4813(5) 0.12152(17) 0.0458(7) Uani 1 1 d . . .
C15 C 0.00714(10) 0.5677(5) 0.15863(16) 0.0401(6) Uani 1 1 d . . .
C16 C 0.33022(12) 0.5486(5) 0.46054(17) 0.0479(7) Uani 1 1 d . . .
N4 N -0.06075(13) 0.1514(9) 0.1643(2) 0.0763(10) Uani 1 1 d . . .
O3A O -0.05279(18) -0.0088(9) 0.1769(3) 0.0725(19) Uani 0.545(8) 1 d P A 1
O3 O -0.0803(3) 0.2055(9) 0.1928(3) 0.069(2) Uani 0.455(8) 1 d P A 2
H5A H 0.1549(8) 0.264(3) 0.1735(11) 0.009(5) Uiso 1 1 d . . .
H7A H 0.2299(9) 0.690(3) 0.4272(13) 0.029(6) Uiso 1 1 d . . .
H11D H 0.3318(10) 0.264(4) 0.5546(15) 0.043(7) Uiso 1 1 d . . .
H8A H 0.2203(9) 0.037(4) 0.2434(13) 0.034(7) Uiso 1 1 d . . .
H10A H 0.2818(9) 0.080(3) 0.3652(12) 0.028(6) Uiso 1 1 d . . .
H14B H -0.0682(11) 0.529(4) 0.0694(16) 0.048(8) Uiso 1 1 d . . .
H12A H 0.1031(11) 0.891(4) 0.2361(14) 0.047(8) Uiso 1 1 d . . .
H11C H 0.3405(11) 0.155(4) 0.4878(14) 0.044(7) Uiso 1 1 d . . .
H16C H 0.3128(11) 0.675(5) 0.4331(16) 0.056(9) Uiso 1 1 d . . .
H11A H 0.2877(11) 0.121(4) 0.4943(15) 0.044(8) Uiso 1 1 d . . .
H9B H 0.0567(11) 0.222(4) 0.0974(15) 0.043(8) Uiso 1 1 d . . .
H14A H -0.0677(12) 0.525(4) 0.1489(16) 0.058(9) Uiso 1 1 d . . .
H15B H 0.0059(10) 0.707(4) 0.1557(13) 0.035(7) Uiso 1 1 d . . .
H6A H 0.1626(10) 0.926(4) 0.3676(14) 0.043(7) Uiso 1 1 d . . .
H9A H 0.0597(10) 0.222(4) 0.1784(15) 0.043(7) Uiso 1 1 d . . .
H16B H 0.3498(10) 0.593(4) 0.5115(16) 0.043(7) Uiso 1 1 d . . .
H16A H 0.3541(13) 0.501(5) 0.4418(17) 0.067(10) Uiso 1 1 d . . .
H15A H 0.0257(11) 0.536(4) 0.2127(16) 0.048(8) Uiso 1 1 d . . .
H13B H -0.0153(11) 0.031(5) 0.0926(15) 0.052(8) Uiso 1 1 d . . .
H13A H -0.0354(11) 0.209(4) 0.0323(17) 0.054(8) Uiso 1 1 d . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 118.74(11) . . ?
O2 S1 N2 106.56(11) . . ?
O1 S1 N2 105.60(11) . . ?
O2 S1 C2 110.82(11) . . ?
O1 S1 C2 106.17(11) . . ?
N2 S1 C2 108.50(10) . . ?
C1 N3 C11 114.6(2) . . ?
C1 N3 C16 113.1(2) . . ?
C11 N3 C16 111.1(2) . . ?
C10 C1 C4 119.3(2) . . ?
C10 C1 N3 123.2(2) . . ?
C4 C1 N3 117.5(2) . . ?
C12 C2 C3 121.3(2) . . ?
C12 C2 S1 115.18(18) . . ?
C3 C2 S1 123.47(18) . . ?
C9 N2 C15 112.7(2) . . ?
C9 N2 S1 117.95(17) . . ?
C15 N2 S1 115.99(17) . . ?
C2 C3 C5 124.9(2) . . ?
C2 C3 C4 117.5(2) . . ?
C5 C3 C4 117.6(2) . . ?
C7 C4 C1 120.8(2) . . ?
C7 C4 C3 118.8(2) . . ?
C1 C4 C3 120.4(2) . . ?
C8 C5 C3 120.5(2) . . ?
C7 C6 C12 120.3(2) . . ?
C6 C7 C4 121.6(2) . . ?
C5 C8 C10 121.6(2) . . ?
N2 C9 C13 108.4(2) . . ?
N4 N1 C14 121.3(4) . . ?
N4 N1 C13 121.4(4) . . ?
C14 N1 C13 116.1(2) . . ?
C1 C10 C8 120.4(2) . . ?
C2 C12 C6 120.4(2) . . ?
N1 C13 C9 109.5(2) . . ?
N1 C14 C15 108.5(2) . . ?
N2 C15 C14 108.3(2) . . ?
O3 N4 O3A 108.5(5) . . ?
O3 N4 N1 124.9(7) . . ?
O3A N4 N1 126.5(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4263(17) . ?
S1 O1 1.4337(19) . ?
S1 N2 1.646(2) . ?
S1 C2 1.783(2) . ?
N3 C1 1.428(3) . ?
N3 C11 1.455(3) . ?
N3 C16 1.463(4) . ?
C1 C10 1.368(3) . ?
C1 C4 1.426(3) . ?
C2 C12 1.370(3) . ?
C2 C3 1.428(3) . ?
N2 C9 1.467(3) . ?
N2 C15 1.471(3) . ?
C3 C5 1.428(3) . ?
C3 C4 1.431(3) . ?
C4 C7 1.423(3) . ?
C5 C8 1.354(3) . ?
C6 C7 1.352(4) . ?
C6 C12 1.403(3) . ?
C8 C10 1.411(3) . ?
C9 C13 1.521(4) . ?
N1 N4 1.322(3) . ?
N1 C14 1.445(4) . ?
N1 C13 1.449(4) . ?
C14 C15 1.529(4) . ?
N4 O3 1.025(6) . ?
N4 O3A 1.085(5) . ?
