#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:23:37 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/97/1559737.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_1559737
loop_
_publ_author_name
'Hu, Lei'
'Wang, Qiushi'
'Zhu, Xiandong'
'Meng, Tao'
'Huang, Binbin'
'Yang, Jindong'
'Lin, Xiaoming'
'Tong, Yexiang'
_publ_section_title
;
 Novel Fe₄-based metal-organic cluster-derived iron oxides/S,N
 dual-doped carbon hybrids for high-performance lithium storage.
;
_journal_issue                   2
_journal_name_full               Nanoscale
_journal_page_first              716
_journal_page_last               723
_journal_paper_doi               10.1039/d0nr07231a
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C20 H60 Fe4 N8 O30 S6'
_chemical_formula_sum            'C20 H60 Fe4 N8 O30 S6'
_chemical_formula_weight         1308.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-08-15 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.762(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7670(3)
_cell_length_b                   18.7367(4)
_cell_length_c                   12.0965(3)
_cell_measurement_reflns_used    4581
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.98
_cell_volume                     2359.98(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7744
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.216
_diffrn_reflns_theta_min         4.246
_exptl_absorpt_coefficient_mu    13.065
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0952P)²+0.8603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4000
_reflns_number_total             4581
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nr07231a4.cif
_cod_data_source_block           Fe-MOC
_cod_depositor_comments          'Adding full bibliography for 1559737.cif.'
_cod_original_cell_volume        2359.98(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559737
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.19973(6) 0.51469(3) 0.35968(6) 0.01293(17) Uani 1 1 d . . . . .
Fe2 Fe 0.48938(5) 0.42517(3) 0.50672(5) 0.01248(17) Uani 1 1 d . . . . .
C1 C -0.0937(4) 0.5494(2) 0.2913(4) 0.0198(9) Uani 1 1 d . . . . .
H1A H -0.127772 0.541331 0.345786 0.024 Uiso 1 1 calc R U . . .
C2 C -0.2820(5) 0.6214(3) 0.1711(6) 0.0343(12) Uani 1 1 d . . . . .
H2A H -0.314302 0.650493 0.097359 0.051 Uiso 1 1 calc R U . . .
H2B H -0.341530 0.583417 0.158859 0.051 Uiso 1 1 calc R U . . .
H2C H -0.271723 0.650005 0.240956 0.051 Uiso 1 1 calc R U . . .
C3 C -0.1099(5) 0.6107(3) 0.1088(5) 0.0315(11) Uani 1 1 d . . . . .
H3A H -0.170257 0.641524 0.045259 0.047 Uiso 1 1 calc R U . . .
H3B H -0.029177 0.634892 0.153256 0.047 Uiso 1 1 calc R U . . .
H3C H -0.098061 0.568247 0.070822 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2452(4) 0.5309(2) 0.1440(4) 0.0200(8) Uani 1 1 d . . . . .
H4A H 0.324693 0.510699 0.195839 0.024 Uiso 1 1 calc R U . . .
C5 C 0.1091(5) 0.5958(3) -0.0446(5) 0.0363(12) Uani 1 1 d . . . . .
H5A H 0.116016 0.614440 -0.115146 0.054 Uiso 1 1 calc R U . . .
H5B H 0.040190 0.561808 -0.072764 0.054 Uiso 1 1 calc R U . . .
H5C H 0.092046 0.634117 -0.001745 0.054 Uiso 1 1 calc R U . . .
C6 C 0.3333(5) 0.5639(4) 0.0070(5) 0.0372(13) Uani 1 1 d . . . . .
H6A H 0.304087 0.587759 -0.071896 0.056 Uiso 1 1 calc R U . . .
H6B H 0.404418 0.589731 0.070144 0.056 Uiso 1 1 calc R U . . .
H6C H 0.360103 0.516361 0.000818 0.056 Uiso 1 1 calc R U . . .
C7 C 0.5199(5) 0.7253(3) 0.2170(6) 0.0373(12) Uani 1 1 d . . . . .
H7A H 0.471426 0.705954 0.134572 0.056 Uiso 1 1 calc R U . . .
H7B H 0.598379 0.745555 0.225126 0.056 Uiso 1 1 calc R U . . .
H7C H 0.539357 0.688050 0.277634 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5137(5) 0.8130(3) 0.3634(5) 0.0347(12) Uani 1 1 d . . . . .
H8A H 0.461206 0.849048 0.373405 0.052 Uiso 1 1 calc R U . . .
H8B H 0.533057 0.776609 0.425469 0.052 Uiso 1 1 calc R U . . .
H8C H 0.592079 0.834113 0.372960 0.052 Uiso 1 1 calc R U . . .
C9 C 0.0896(5) 0.8668(3) 0.1143(5) 0.0342(11) Uani 1 1 d . . . . .
H9A H 0.135716 0.876373 0.202294 0.051 Uiso 1 1 calc R U . . .
H9B H 0.149123 0.862825 0.081004 0.051 Uiso 1 1 calc R U . . .
H9C H 0.030700 0.905150 0.073241 0.051 Uiso 1 1 calc R U . . .
C10 C -0.0562(6) 0.7814(3) -0.0413(5) 0.0453(15) Uani 1 1 d . . . . .
H10A H -0.101455 0.737283 -0.050863 0.068 Uiso 1 1 calc R U . . .
H10B H -0.116595 0.818780 -0.084008 0.068 Uiso 1 1 calc R U . . .
H10C H 0.001828 0.776455 -0.076245 0.068 Uiso 1 1 calc R U . . .
N1 N -0.1586(3) 0.5914(2) 0.1954(4) 0.0235(8) Uani 1 1 d . . . . .
N2 N 0.2290(3) 0.5609(2) 0.0401(3) 0.0225(8) Uani 1 1 d . . . . .
N3 N 0.4441(4) 0.7812(2) 0.2380(4) 0.0299(9) Uani 1 1 d . . . . .
H3D H 0.370732 0.762399 0.228923 0.036 Uiso 1 1 calc R U . . .
H3E H 0.424916 0.815190 0.180718 0.036 Uiso 1 1 calc R U . . .
N4 N 0.0174(4) 0.7992(2) 0.0932(3) 0.0243(8) Uani 1 1 d . . . . .
H4B H 0.072127 0.763955 0.132678 0.029 Uiso 1 1 calc R U . . .
H4C H -0.036578 0.802807 0.125553 0.029 Uiso 1 1 calc R U . . .
O1 O 0.1589(3) 0.41056(16) 0.3385(3) 0.0196(6) Uani 1 1 d . . . . .
O2 O 0.3620(3) 0.34755(16) 0.4229(3) 0.0210(6) Uani 1 1 d . . . . .
O3 O 0.2359(3) 0.36006(19) 0.1996(3) 0.0275(7) Uani 1 1 d . . . . .
O4 O 0.1631(3) 0.28509(16) 0.3172(3) 0.0239(7) Uani 1 1 d . . . . .
O5 O 0.1887(3) 0.62343(16) 0.3647(3) 0.0206(6) Uani 1 1 d . . . . .
O6 O 0.2816(4) 0.7344(2) 0.4554(5) 0.0544(13) Uani 1 1 d . . . . .
O7 O 0.2187(3) 0.7140(2) 0.2393(4) 0.0457(11) Uani 1 1 d . . . . .
O8 O 0.3991(3) 0.65446(17) 0.3908(3) 0.0243(7) Uani 1 1 d . . . . .
O9 O 0.2393(3) 0.51425(16) 0.5451(3) 0.0180(6) Uani 1 1 d . . . . .
O10 O 0.4372(3) 0.44844(15) 0.6469(3) 0.0166(6) Uani 1 1 d . . . . .
O11 O 0.4422(3) 0.57837(15) 0.6258(3) 0.0162(6) Uani 1 1 d . . . . .
O12 O 0.3727(3) 0.52669(18) 0.7664(3) 0.0224(7) Uani 1 1 d . . . . .
O13 O 0.0087(3) 0.51971(17) 0.3151(3) 0.0200(6) Uani 1 1 d . . . . .
O14 O 0.1590(3) 0.52778(17) 0.1777(3) 0.0205(6) Uani 1 1 d . . . . .
O15 O 0.3757(3) 0.50265(15) 0.4130(3) 0.0137(6) Uani 1 1 d . . . . .
S1 S 0.22898(9) 0.35013(5) 0.31546(9) 0.0170(2) Uani 1 1 d . . . . .
S2 S 0.27029(9) 0.68270(5) 0.36332(10) 0.0198(2) Uani 1 1 d . . . . .
S3 S 0.37324(9) 0.51687(5) 0.64819(9) 0.0146(2) Uani 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
O15 Fe1 O1 95.02(12) . . ?
O15 Fe1 O14 93.01(12) . . ?
O1 Fe1 O14 93.30(13) . . ?
O15 Fe1 O5 100.68(12) . . ?
O1 Fe1 O5 164.30(12) . . ?
O14 Fe1 O5 85.77(13) . . ?
O15 Fe1 O13 173.85(13) . . ?
O1 Fe1 O13 80.96(12) . . ?
O14 Fe1 O13 91.87(12) . . ?
O5 Fe1 O13 83.40(12) . . ?
O15 Fe1 O9 88.38(12) . . ?
O1 Fe1 O9 93.12(13) . . ?
O14 Fe1 O9 173.29(13) . . ?
O5 Fe1 O9 87.52(12) . . ?
O13 Fe1 O9 87.20(12) . . ?
O15 Fe2 O15 87.26(12) . 3_666 ?
O15 Fe2 O2 95.63(12) . . ?
O15 Fe2 O2 175.63(12) 3_666 . ?
O15 Fe2 O8 176.62(13) . 3_666 ?
O15 Fe2 O8 93.53(12) 3_666 3_666 ?
O2 Fe2 O8 83.77(13) . 3_666 ?
O15 Fe2 O10 86.28(12) . . ?
O15 Fe2 O10 86.03(12) 3_666 . ?
O2 Fe2 O10 97.40(12) . . ?
O8 Fe2 O10 90.50(12) 3_666 . ?
O15 Fe2 O11 89.02(12) . 3_666 ?
O15 Fe2 O11 83.69(12) 3_666 3_666 ?
O2 Fe2 O11 93.07(12) . 3_666 ?
O8 Fe2 O11 94.33(12) 3_666 3_666 ?
O10 Fe2 O11 168.89(11) . 3_666 ?
O15 Fe2 Fe2 43.94(8) . 3_666 ?
O15 Fe2 Fe2 43.32(8) 3_666 3_666 ?
O2 Fe2 Fe2 139.47(9) . 3_666 ?
O8 Fe2 Fe2 136.76(10) 3_666 3_666 ?
O10 Fe2 Fe2 84.69(8) . 3_666 ?
O11 Fe2 Fe2 84.94(8) 3_666 3_666 ?
O13 C1 N1 125.4(4) . . ?
O14 C4 N2 123.6(4) . . ?
C1 N1 C2 121.7(4) . . ?
C1 N1 C3 121.5(4) . . ?
C2 N1 C3 116.8(4) . . ?
C4 N2 C5 121.9(4) . . ?
C4 N2 C6 121.1(4) . . ?
C5 N2 C6 116.9(4) . . ?
C7 N3 C8 112.0(4) . . ?
C10 N4 C9 112.1(4) . . ?
S1 O1 Fe1 129.86(18) . . ?
S1 O2 Fe2 130.66(19) . . ?
S2 O5 Fe1 134.40(18) . . ?
S2 O8 Fe2 135.4(2) . 3_666 ?
S3 O9 Fe1 121.64(17) . . ?
S3 O10 Fe2 121.74(16) . . ?
S3 O11 Fe2 122.90(17) . 3_666 ?
C1 O13 Fe1 155.8(3) . . ?
C4 O14 Fe1 122.4(3) . . ?
Fe1 O15 Fe2 129.91(15) . . ?
Fe1 O15 Fe2 126.63(15) . 3_666 ?
Fe2 O15 Fe2 92.73(12) . 3_666 ?
O4 S1 O3 113.1(2) . . ?
O4 S1 O2 108.03(18) . . ?
O3 S1 O2 109.60(19) . . ?
O4 S1 O1 106.73(17) . . ?
O3 S1 O1 111.41(19) . . ?
O2 S1 O1 107.77(17) . . ?
O6 S2 O7 111.8(3) . . ?
O6 S2 O5 109.0(2) . . ?
O7 S2 O5 110.8(2) . . ?
O6 S2 O8 110.5(2) . . ?
O7 S2 O8 105.4(2) . . ?
O5 S2 O8 109.31(17) . . ?
O12 S3 O9 110.02(18) . . ?
O12 S3 O10 110.80(17) . . ?
O9 S3 O10 107.84(17) . . ?
O12 S3 O11 109.41(18) . . ?
O9 S3 O11 108.91(17) . . ?
O10 S3 O11 109.83(17) . . ?
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
Fe1 O15 1.873(3) . ?
Fe1 O1 1.997(3) . ?
Fe1 O14 2.037(3) . ?
Fe1 O5 2.044(3) . ?
Fe1 O13 2.054(3) . ?
Fe1 O9 2.068(3) . ?
Fe2 O15 1.942(3) . ?
Fe2 O15 1.964(3) 3_666 ?
Fe2 O2 1.994(3) . ?
Fe2 O8 1.992(3) 3_666 ?
Fe2 O10 2.100(3) . ?
Fe2 O11 2.103(3) 3_666 ?
Fe2 Fe2 2.8267(12) 3_666 ?
C1 O13 1.234(5) . ?
C1 N1 1.313(6) . ?
C2 N1 1.453(6) . ?
C3 N1 1.454(6) . ?
C4 O14 1.258(5) . ?
C4 N2 1.308(6) . ?
C5 N2 1.457(6) . ?
C6 N2 1.459(6) . ?
C7 N3 1.472(7) . ?
C8 N3 1.473(7) . ?
C9 N4 1.480(6) . ?
C10 N4 1.482(6) . ?
O1 S1 1.501(3) . ?
O2 S1 1.498(3) . ?
O3 S1 1.454(3) . ?
O4 S1 1.450(3) . ?
O5 S2 1.474(3) . ?
O6 S2 1.434(4) . ?
O7 S2 1.454(4) . ?
O8 S2 1.490(3) . ?
O9 S3 1.487(3) . ?
O10 S3 1.491(3) . ?
O11 S3 1.505(3) . ?
O12 S3 1.445(3) . ?
