#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:35:05 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301870 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/21/7242152.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_7242152
loop_
_publ_author_name
'Khan, M. Shahnawaz'
'Khalid, Mohd'
'Shahid, M.'
_publ_section_title
;
 Engineered Fe3 triangle for the rapid and selective removal of aromatic
 cationic pollutants: complexity is not a necessity
;
_journal_issue                   5
_journal_name_full               'RSC Advances'
_journal_page_first              2630
_journal_page_last               2642
_journal_paper_doi               10.1039/D0RA09586A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C50 H52 Fe3 O22'
_chemical_formula_sum            'C50 H52 Fe3 O22'
_chemical_formula_weight         1172.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     direct
_audit_creation_date             2019-01-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-07 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.5590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0171(3)
_cell_length_b                   21.5310(7)
_cell_length_c                   20.7417(5)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.15
_cell_volume                     5361.4(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR97 (Burla et al.,  2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41020
_diffrn_reflns_theta_full        25.0489
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1021 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.9040.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.4525
_exptl_crystal_description       block
_exptl_crystal_F_000             2429.6984
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.7137
_refine_diff_density_min         -0.4824
_refine_diff_density_rms         0.0763
_refine_ls_d_res_high            0.8393
_refine_ls_d_res_low             7.4651
_refine_ls_goodness_of_fit_ref   1.0608
_refine_ls_matrix_type           full
_refine_ls_number_constraints    43
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4743
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.0604
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0295P)²+15.8413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0792
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                4247
_reflns_number_total             4743
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0ra09586a2.cif
_cod_data_source_block           M98
_cod_database_code               7242152
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O10-H10
 0.85 with sigma of 0.01
 C27-H10
 1.895852 with sigma of 0.02
 Fe2-H10
 2.650546 with sigma of 0.02
3. Others
 Fixed Sof: H11b(0.5) H11a(0.5)
4.a Rotating group:
 O11(H11)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16),
 C21(H21), C22(H22), C23(H23), C24(H24)
4.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C12(H12a,H12b,H12c), C20(H20a,H20b,H20c), C27(H27a,H27b,H27c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 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
Fe1 Fe 0.5 0.48678(2) 0.75 0.00881(11) Uani 1.000000
Fe2 Fe 0.62420(2) 0.618708(14) 0.719493(14) 0.00853(9) Uani 1.000000
O1 O 0.65736(13) 0.47628(7) 0.79096(8) 0.0148(3) Uani 1.000000
O2 O 0.74155(13) 0.56272(7) 0.75864(8) 0.0143(3) Uani 1.000000
O3 O 0.80904(16) 0.38208(8) 0.79215(9) 0.0264(4) Uani 1.000000
O4 O 0.56375(13) 0.47902(7) 0.66400(7) 0.0154(3) Uani 1.000000
O004 O 0.5 0.57480(9) 0.75 0.0095(4) Uani 1.000000
O5 O 0.63250(13) 0.57079(7) 0.63530(7) 0.0145(3) Uani 1.000000
O6 O 0.77132(16) 0.55566(10) 0.53612(9) 0.0337(5) Uani 1.000000
O7 O 0.53317(12) 0.68349(7) 0.67402(8) 0.0146(3) Uani 1.000000
O8 O 0.35605(12) 0.67303(7) 0.70051(7) 0.0132(3) Uani 1.000000
O9 O 0.21964(14) 0.76003(8) 0.64998(9) 0.0238(4) Uani 1.000000
O10 O 0.75576(13) 0.67036(8) 0.68590(8) 0.0165(3) Uani 1.000000
H10 H 0.7590(15) 0.6819(12) 0.6467(6) 0.0247(5) Uiso 1.000000
O11 O 0.5 0.39112(11) 0.75 0.0259(6) Uani 1.000000
C1 C 0.74244(18) 0.50937(10) 0.78434(10) 0.0111(4) Uani 1.000000
C2 C 0.85398(18) 0.48716(11) 0.80969(10) 0.0138(5) Uani 1.000000
C3 C 0.8845(2) 0.42456(11) 0.81461(11) 0.0178(5) Uani 1.000000
C4 C 0.8451(3) 0.31818(13) 0.78990(15) 0.0362(7) Uani 1.000000
H4a H 0.9103(11) 0.31501(19) 0.7634(8) 0.0543(11) Uiso 1.000000
H4b H 0.8647(17) 0.3037(3) 0.83374(18) 0.0543(11) Uiso 1.000000
H4c H 0.7847(7) 0.29247(19) 0.7711(9) 0.0543(11) Uiso 1.000000
C5 C 0.9909(2) 0.40889(13) 0.84058(12) 0.0272(6) Uani 1.000000
H5 H 1.0118(2) 0.36647(13) 0.84463(12) 0.0326(7) Uiso 1.000000
C6 C 1.0646(2) 0.45444(14) 0.86009(13) 0.0303(7) Uani 1.000000
H6 H 1.1358(2) 0.44316(14) 0.87809(13) 0.0363(8) Uiso 1.000000
C7 C 1.0370(2) 0.51619(14) 0.85402(14) 0.0317(7) Uani 1.000000
H7 H 1.0892(2) 0.54751(14) 0.86680(14) 0.0380(8) Uiso 1.000000
C8 C 0.9325(2) 0.53195(13) 0.82906(12) 0.0225(6) Uani 1.000000
H8 H 0.9133(2) 0.57461(13) 0.82494(12) 0.0270(7) Uiso 1.000000
C9 C 0.60741(17) 0.51492(10) 0.62414(10) 0.0108(4) Uani 1.000000
C10 C 0.62613(19) 0.48703(10) 0.55954(11) 0.0132(5) Uani 1.000000
C11 C 0.7047(2) 0.50822(12) 0.51717(12) 0.0216(5) Uani 1.000000
C12 C 0.8617(4) 0.5706(2) 0.4955(2) 0.0733(14) Uani 1.000000
H12a H 0.8317(4) 0.5885(14) 0.4548(7) 0.110(2) Uiso 1.000000
H12b H 0.9112(16) 0.6008(12) 0.5175(7) 0.110(2) Uiso 1.000000
H12c H 0.9036(17) 0.5328(4) 0.4865(13) 0.110(2) Uiso 1.000000
C13 C 0.7126(3) 0.47917(14) 0.45708(13) 0.0334(7) Uani 1.000000
H13 H 0.7667(3) 0.49288(14) 0.42822(13) 0.0401(8) Uiso 1.000000
C14 C 0.6426(3) 0.43100(13) 0.43971(13) 0.0356(8) Uani 1.000000
H14 H 0.6477(3) 0.41244(13) 0.39839(13) 0.0427(9) Uiso 1.000000
C15 C 0.5660(3) 0.40932(12) 0.48067(13) 0.0296(7) Uani 1.000000
H15 H 0.5187(3) 0.37564(12) 0.46821(13) 0.0355(8) Uiso 1.000000
C16 C 0.5577(2) 0.43679(11) 0.54049(12) 0.0182(5) Uani 1.000000
H16 H 0.5048(2) 0.42143(11) 0.56922(12) 0.0218(6) Uiso 1.000000
C17 C 0.43013(18) 0.69594(10) 0.66667(10) 0.0109(4) Uani 1.000000
C18 C 0.40000(19) 0.74014(10) 0.61328(11) 0.0137(5) Uani 1.000000
C19 C 0.29756(19) 0.77150(11) 0.60613(11) 0.0165(5) Uani 1.000000
C20 C 0.1195(2) 0.79610(15) 0.64509(16) 0.0366(7) Uani 1.000000
H20a H 0.0818(9) 0.7891(8) 0.6029(4) 0.0548(11) Uiso 1.000000
H20b H 0.0703(8) 0.7837(7) 0.6792(6) 0.0548(11) Uiso 1.000000
H20c H 0.1379(3) 0.84025(17) 0.6499(10) 0.0548(11) Uiso 1.000000
C21 C 0.2798(2) 0.81313(12) 0.55518(12) 0.0234(6) Uani 1.000000
H21 H 0.2116(2) 0.83533(12) 0.55105(12) 0.0281(7) Uiso 1.000000
C22 C 0.3603(2) 0.82249(12) 0.51064(12) 0.0255(6) Uani 1.000000
H22 H 0.3466(2) 0.85061(12) 0.47590(12) 0.0306(7) Uiso 1.000000
C23 C 0.4605(2) 0.79120(11) 0.51632(12) 0.0214(5) Uani 1.000000
H23 H 0.5155(2) 0.79710(11) 0.48535(12) 0.0257(6) Uiso 1.000000
C24 C 0.4798(2) 0.75119(10) 0.56767(11) 0.0157(5) Uani 1.000000
H24 H 0.5496(2) 0.73054(10) 0.57213(11) 0.0188(6) Uiso 1.000000
C27 C 0.86352(19) 0.67809(12) 0.71624(12) 0.0217(5) Uani 1.000000
H27a H 0.8994(6) 0.7147(5) 0.6983(6) 0.0325(8) Uiso 1.000000
H27b H 0.8565(2) 0.6837(8) 0.76278(17) 0.0325(8) Uiso 1.000000
H27c H 0.9088(5) 0.6412(4) 0.7085(7) 0.0325(8) Uiso 1.000000
H11 H 0.497441637081 0.36639(11) 0.716801824109 0.0389(9) Uiso 1.000000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O1 Fe1 O1 167.35(9) . 2_656 ?
O4 Fe1 O1 90.24(6) 2_656 . ?
O4 Fe1 O1 90.24(6) . 2_656 ?
O4 Fe1 O1 88.69(6) 2_656 2_656 ?
O4 Fe1 O1 88.69(6) . . ?
O4 Fe1 O4 170.32(9) . 2_656 ?
O004 Fe1 O1 96.33(4) . . ?
O004 Fe1 O1 96.33(4) . 2_656 ?
O004 Fe1 O4 94.84(5) . 2_656 ?
O004 Fe1 O4 94.84(5) . . ?
O11 Fe1 O1 83.67(4) . 2_656 ?
O11 Fe1 O1 83.67(4) . . ?
O11 Fe1 O4 85.16(5) . 2_656 ?
O11 Fe1 O4 85.16(5) . . ?
O11 Fe1 O004 180.0 . . ?
O004 Fe2 O2 96.61(6) . . ?
O5 Fe2 O2 88.97(6) . . ?
O5 Fe2 O004 95.91(6) . . ?
O7 Fe2 O2 168.60(6) . . ?
O7 Fe2 O004 94.79(6) . . ?
O7 Fe2 O5 89.75(7) . . ?
O8 Fe2 O2 87.76(6) 2_656 . ?
O8 Fe2 O004 94.54(6) 2_656 . ?
O8 Fe2 O5 169.34(6) 2_656 . ?
O8 Fe2 O7 91.45(6) 2_656 . ?
O10 Fe2 O2 85.73(6) . . ?
O10 Fe2 O004 177.42(7) . . ?
O10 Fe2 O5 85.21(6) . . ?
O10 Fe2 O7 82.88(6) . . ?
O10 Fe2 O8 84.44(6) . 2_656 ?
C1 O1 Fe1 129.11(14) . 2_656 ?
C1 O2 Fe2 135.27(14) . . ?
C4 O3 C3 117.2(2) . . ?
C9 O4 Fe1 136.65(15) . 2_656 ?
Fe2 O004 Fe1 119.86(5) 2_656 . ?
Fe2 O004 Fe1 119.86(5) . . ?
Fe2 O004 Fe2 120.29(11) 2_656 . ?
C9 O5 Fe2 128.45(14) . . ?
C12 O6 C11 117.0(3) . . ?
C17 O7 Fe2 136.00(14) . . ?
C17 O8 Fe2 128.33(14) . 2_656 ?
C20 O9 C19 117.18(19) . . ?
C27 O10 Fe2 127.20(14) . . ?
O2 C1 O1 124.6(2) . . ?
C2 C1 O1 120.0(2) . . ?
C2 C1 O2 115.37(19) . . ?
C3 C2 C1 124.1(2) . . ?
C8 C2 C1 117.6(2) . . ?
C8 C2 C3 118.2(2) . . ?
C2 C3 O3 117.1(2) . . ?
C5 C3 O3 123.6(2) . . ?
C5 C3 C2 119.3(2) . . ?
C6 C5 C3 120.4(2) . . ?
C7 C6 C5 121.0(2) . . ?
C8 C7 C6 118.9(3) . . ?
C7 C8 C2 122.0(3) . . ?
O5 C9 O4 124.6(2) . . ?
C10 C9 O4 115.13(19) . . ?
C10 C9 O5 120.3(2) . . ?
C11 C10 C9 124.5(2) . . ?
C16 C10 C9 116.9(2) . . ?
C16 C10 C11 118.6(2) . . ?
C10 C11 O6 118.3(2) . . ?
C13 C11 O6 122.4(2) . . ?
C13 C11 C10 119.3(3) . . ?
C14 C13 C11 120.3(3) . . ?
C15 C14 C13 121.2(2) . . ?
C16 C15 C14 119.4(3) . . ?
C15 C16 C10 121.1(3) . . ?
O8 C17 O7 124.1(2) . . ?
C18 C17 O7 115.26(19) . . ?
C18 C17 O8 120.63(19) . . ?
C19 C18 C17 124.5(2) . . ?
C24 C18 C17 117.4(2) . . ?
C24 C18 C19 118.1(2) . . ?
C18 C19 O9 118.0(2) . . ?
C21 C19 O9 122.6(2) . . ?
C21 C19 C18 119.5(2) . . ?
C22 C21 C19 120.8(2) . . ?
C23 C22 C21 120.4(2) . . ?
C24 C23 C22 119.1(2) . . ?
C23 C24 C18 122.1(2) . . ?
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 O1 2.0508(15) 2_656 ?
Fe1 O1 2.0508(15) . ?
Fe1 O4 1.9796(15) . ?
Fe1 O4 1.9796(15) 2_656 ?
Fe1 O004 1.895(2) . ?
Fe1 O11 2.059(2) . ?
Fe2 O2 1.9997(15) . ?
Fe2 O004 1.8990(10) . ?
Fe2 O5 2.0345(15) . ?
Fe2 O7 1.9849(15) . ?
Fe2 O8 2.0352(15) 2_656 ?
Fe2 O10 2.0784(16) . ?
O1 C1 1.259(3) . ?
O2 C1 1.266(3) . ?
O3 C3 1.356(3) . ?
O3 C4 1.444(3) . ?
O4 C9 1.263(3) . ?
O5 C9 1.259(3) . ?
O6 C11 1.346(3) . ?
O6 C12 1.441(4) . ?
O7 C17 1.269(3) . ?
O8 C17 1.259(3) . ?
O9 C19 1.357(3) . ?
O9 C20 1.432(3) . ?
O10 C27 1.424(3) . ?
C1 C2 1.496(3) . ?
C2 C3 1.399(3) . ?
C2 C8 1.395(3) . ?
C3 C5 1.406(4) . ?
C5 C6 1.370(4) . ?
C6 C7 1.375(4) . ?
C7 C8 1.380(4) . ?
C9 C10 1.494(3) . ?
C10 C11 1.395(3) . ?
C10 C16 1.405(3) . ?
C11 C13 1.401(4) . ?
C13 C14 1.374(4) . ?
C14 C15 1.363(4) . ?
C15 C16 1.382(4) . ?
C17 C18 1.493(3) . ?
C18 C19 1.406(3) . ?
C18 C24 1.398(3) . ?
C19 C21 1.395(3) . ?
C21 C22 1.382(4) . ?
C22 C23 1.381(4) . ?
C23 C24 1.381(3) . ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Fe2 H10 1 2.6505 0.0200 0.0099
O10 H10 1 0.8500 0.0100 -0.0031
C27 H10 1 1.8959 0.0200 0.0236
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168341949
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 0.250 0.000 128.7 44.7 1H2O
2 0.250 0.250 0.500 128.7 44.7 1H2O
3 -0.250 0.750 0.500 128.7 44.7 1H2O
4 0.250 0.750 1.000 128.7 44.7 1H2O
