#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:55:05 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/82/7048263.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_7048263
loop_
_publ_author_name
'Hsieh, Chang-Chih'
'Liu, Yu-Chiao'
'Tseng, Mei-Chun'
'Chiang, Ming-Hsi'
'Horng, Yih-Chern'
_publ_section_title
;
 Dioxygen activation by a dinuclear thiolate-ligated Fe(ii) complex.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              379
_journal_page_last               386
_journal_paper_doi               10.1039/c8dt04491k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C52 H44 Fe2 N8 O4 S4'
_chemical_formula_weight         1084.89
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-04-19 deposited with the CCDC.
2018-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.382(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1144(6)
_cell_length_b                   15.7599(7)
_cell_length_c                   14.9052(7)
_cell_measurement_reflns_used    5688
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.30
_cell_volume                     2517.3(2)
_computing_cell_refinement       'APEX2 v1.0-22'
_computing_data_collection       'APEX2 v1.0-22 (Bruker, 2004)'
_computing_data_reduction        'APEX2 v1.0-22'
_computing_molecular_graphics    'SHELXTL 5.1'
_computing_publication_material  'SHELXTL 5.1'
_computing_structure_refinement  'SHELXTL 5.1'
_computing_structure_solution    'SHELXTL 5.1 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       /w
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29928
_diffrn_reflns_theta_full        28.72
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.789
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         6489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.789
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0350
_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)+(0.1000P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                5011
_reflns_number_total             6489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt04491k2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
'Adding full bibliography for 7048263--7048266.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7048263
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Fe1 Fe 0.46576(2) 0.104964(17) 0.45802(2) 0.01798(9) Uani 1 1 d .
S1 S 0.56400(4) 0.04301(3) 0.61023(3) 0.01914(12) Uani 1 1 d .
S2 S 0.64139(5) 0.13504(3) 0.40321(4) 0.02431(13) Uani 1 1 d .
C21 C 0.35939(19) 0.39058(14) 0.46701(17) 0.0285(5) Uani 1 1 d .
H21A H 0.3066 0.3407 0.4427 0.034 Uiso 1 1 calc R
H21B H 0.3315 0.4381 0.4230 0.034 Uiso 1 1 calc R
N4 N 0.39778(19) 0.48647(12) 0.59878(15) 0.0329(4) Uani 1 1 d .
C22 C 0.34193(19) 0.41462(13) 0.56056(17) 0.0272(5) Uani 1 1 d .
C24 C 0.2589(3) 0.38824(18) 0.6898(2) 0.0520(8) Uani 1 1 d .
H24 H 0.2109 0.3550 0.7207 0.062 Uiso 1 1 calc R
C23 C 0.2716(2) 0.36422(16) 0.6038(2) 0.0404(6) Uani 1 1 d .
H23 H 0.2328 0.3140 0.5747 0.049 Uiso 1 1 calc R
C25 C 0.3168(3) 0.46080(19) 0.7300(2) 0.0544(9) Uani 1 1 d .
H25 H 0.3102 0.4785 0.7895 0.065 Uiso 1 1 calc R
C26 C 0.3850(3) 0.50778(17) 0.6823(2) 0.0472(7) Uani 1 1 d .
H26 H 0.4250 0.5580 0.7106 0.057 Uiso 1 1 calc R
C20 C 0.53722(17) 0.29381(12) 0.49584(14) 0.0180(4) Uani 1 1 d .
C14 C 0.72812(18) 0.21275(12) 0.47840(15) 0.0215(4) Uani 1 1 d .
C15 C 0.8586(2) 0.20624(14) 0.50550(17) 0.0287(5) Uani 1 1 d .
H15 H 0.8968 0.1579 0.4867 0.034 Uiso 1 1 calc R
C19 C 0.67478(18) 0.28479(12) 0.50931(14) 0.0206(4) Uani 1 1 d .
C16 C 0.9334(2) 0.26775(16) 0.55853(18) 0.0329(5) Uani 1 1 d .
H16 H 1.0215 0.2609 0.5761 0.040 Uiso 1 1 calc R
C18 C 0.75194(19) 0.34729(13) 0.56140(15) 0.0248(4) Uani 1 1 d .
H18 H 0.7153 0.3963 0.5802 0.030 Uiso 1 1 calc R
C17 C 0.8809(2) 0.33921(16) 0.58615(17) 0.0316(5) Uani 1 1 d .
H17 H 0.9322 0.3822 0.6215 0.038 Uiso 1 1 calc R
O2 O 0.47063(13) 0.23419(9) 0.51083(10) 0.0212(3) Uani 1 1 d .
N3 N 0.48927(16) 0.37058(11) 0.47211(13) 0.0221(4) Uani 1 1 d .
C6 C 0.3593(2) 0.10941(13) 0.66830(17) 0.0269(5) Uani 1 1 d .
C1 C 0.4771(2) 0.06966(13) 0.69003(15) 0.0245(4) Uani 1 1 d .
C5 C 0.3130(3) 0.14239(16) 0.7404(2) 0.0415(6) Uani 1 1 d .
H5 H 0.2356 0.1719 0.7253 0.050 Uiso 1 1 calc R
C4 C 0.3772(3) 0.1328(2) 0.8320(2) 0.0525(8) Uani 1 1 d .
H4 H 0.3452 0.1562 0.8797 0.063 Uiso 1 1 calc R
C2 C 0.5392(3) 0.05849(16) 0.78484(16) 0.0355(5) Uani 1 1 d .
H2 H 0.6169 0.0296 0.8015 0.043 Uiso 1 1 calc R
C3 C 0.4885(3) 0.0892(2) 0.85436(19) 0.0504(8) Uani 1 1 d .
H3 H 0.5310 0.0799 0.9178 0.060 Uiso 1 1 calc R
N2 N 0.30654(18) 0.15442(11) 0.35701(13) 0.0286(4) Uani 1 1 d .
C9 C 0.1907(2) 0.13138(14) 0.35800(17) 0.0328(5) Uani 1 1 d .
C8 C 0.17911(19) 0.06032(15) 0.42153(18) 0.0332(5) Uani 1 1 d .
H8A H 0.0986 0.0654 0.4377 0.040 Uiso 1 1 calc R
H8B H 0.1791 0.0056 0.3889 0.040 Uiso 1 1 calc R
C13 C 0.3203(3) 0.21669(15) 0.29876(16) 0.0358(6) Uani 1 1 d .
H13 H 0.4024 0.2330 0.2982 0.043 Uiso 1 1 calc R
C12 C 0.2207(3) 0.25781(17) 0.23987(18) 0.0491(8) Uani 1 1 d .
H12 H 0.2335 0.3016 0.1996 0.059 Uiso 1 1 calc R
C11 C 0.1022(3) 0.23362(18) 0.2411(2) 0.0548(9) Uani 1 1 d .
H11 H 0.0317 0.2604 0.2009 0.066 Uiso 1 1 calc R
C10 C 0.0862(3) 0.17043(17) 0.3006(2) 0.0475(7) Uani 1 1 d .
H10 H 0.0048 0.1537 0.3025 0.057 Uiso 1 1 calc R
N1 N 0.28160(16) 0.06064(12) 0.50731(14) 0.0245(4) Uani 1 1 d .
C7 C 0.27284(19) 0.11902(13) 0.57346(18) 0.0275(5) Uani 1 1 d .
O1 O 0.19389(16) 0.17505(11) 0.55475(15) 0.0424(5) Uani 1 1 d .
H1B H 0.536(2) 0.4141(16) 0.4610(17) 0.024(6) Uiso 1 1 d .
H1A H 0.306(2) 0.0156(18) 0.5287(18) 0.030(7) 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'
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
_geom_angle_site_symmetry_3
N2 Fe1 O2 81.41(6) .
N2 Fe1 S2 106.80(6) .
O2 Fe1 S2 89.64(4) .
N2 Fe1 S1 151.57(6) .
O2 Fe1 S1 94.35(4) .
S2 Fe1 S1 101.25(2) .
N2 Fe1 S1 93.28(5) 3_656
O2 Fe1 S1 174.05(4) 3_656
S2 Fe1 S1 94.477(19) 3_656
S1 Fe1 S1 89.060(18) 3_656
C1 S1 Fe1 109.87(8) .
C1 S1 Fe1 116.89(7) 3_656
Fe1 S1 Fe1 90.941(18) 3_656
C14 S2 Fe1 106.42(7) .
N3 C21 C22 111.99(19) .
C26 N4 C22 117.2(2) .
N4 C22 C23 122.6(2) .
N4 C22 C21 116.49(19) .
C23 C22 C21 120.9(2) .
C25 C24 C23 118.9(2) .
C22 C23 C24 118.9(3) .
C24 C25 C26 118.6(3) .
N4 C26 C25 123.6(3) .
O2 C20 N3 121.02(17) .
O2 C20 C19 122.44(17) .
N3 C20 C19 116.43(17) .
C15 C14 C19 117.14(19) .
C15 C14 S2 118.77(16) .
C19 C14 S2 123.99(15) .
C16 C15 C14 122.2(2) .
C18 C19 C14 119.89(18) .
C18 C19 C20 117.54(17) .
C14 C19 C20 122.34(18) .
C17 C16 C15 120.4(2) .
C17 C18 C19 121.4(2) .
C16 C17 C18 118.9(2) .
C20 O2 Fe1 126.59(12) .
C20 N3 C21 122.06(18) .
C1 C6 C5 119.6(2) .
C1 C6 C7 126.07(19) .
C5 C6 C7 114.3(2) .
C6 C1 C2 117.6(2) .
C6 C1 S1 126.17(17) .
C2 C1 S1 115.77(18) .
C4 C5 C6 121.3(3) .
C5 C4 C3 119.6(3) .
C3 C2 C1 121.1(3) .
C4 C3 C2 120.6(3) .
C9 N2 C13 118.6(2) .
C9 N2 Fe1 120.65(16) .
C13 N2 Fe1 120.28(17) .
N2 C9 C10 121.4(3) .
N2 C9 C8 117.04(18) .
C10 C9 C8 121.5(2) .
N1 C8 C9 111.80(18) .
N2 C13 C12 122.9(3) .
C11 C12 C13 118.1(3) .
C12 C11 C10 119.8(2) .
C11 C10 C9 119.1(3) .
C7 N1 C8 116.20(18) .
O1 C7 N1 120.3(2) .
O1 C7 C6 122.1(2) .
N1 C7 C6 117.56(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 2.1430(18) .
Fe1 O2 2.1788(14) .
Fe1 S2 2.3555(6) .
Fe1 S1 2.4451(6) .
Fe1 S1 2.5306(5) 3_656
S1 C1 1.770(2) .
S1 Fe1 2.5306(5) 3_656
S2 C14 1.764(2) .
C21 N3 1.460(3) .
C21 C22 1.506(3) .
N4 C26 1.333(3) .
N4 C22 1.343(3) .
C22 C23 1.387(3) .
C24 C25 1.370(5) .
C24 C23 1.379(4) .
C25 C26 1.384(4) .
C20 O2 1.252(2) .
C20 N3 1.332(2) .
C20 C19 1.495(3) .
C14 C15 1.402(3) .
C14 C19 1.413(3) .
C15 C16 1.381(3) .
C19 C18 1.398(3) .
C16 C17 1.380(3) .
C18 C17 1.388(3) .
C6 C1 1.409(3) .
C6 C5 1.409(3) .
C6 C7 1.492(3) .
C1 C2 1.409(3) .
C5 C4 1.370(4) .
C4 C3 1.377(5) .
C2 C3 1.391(4) .
N2 C9 1.341(3) .
N2 C13 1.346(3) .
C9 C10 1.390(3) .
C9 C8 1.494(4) .
C8 N1 1.470(3) .
C13 C12 1.379(3) .
C12 C11 1.375(5) .
C11 C10 1.377(5) .
N1 C7 1.371(3) .
C7 O1 1.224(3) .
